Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-120724.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= 120726. 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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.01006 SCF Done: E(RCAM-B3LYP) = -1794.77556435 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99619 -24.79982 -24.78986 -19.22358 -14.51032 Alpha occ. eigenvalues -- -14.44855 -14.41612 -14.41522 -14.40950 -10.36349 Alpha occ. eigenvalues -- -10.36005 -10.34719 -10.33947 -10.33787 -10.32084 Alpha occ. eigenvalues -- -10.31727 -10.31339 -10.31023 -10.31012 -10.30096 Alpha occ. eigenvalues -- -10.29489 -10.28966 -10.28871 -10.28762 -10.28303 Alpha occ. eigenvalues -- -10.28107 -10.28062 -10.28030 -10.27576 -10.27441 Alpha occ. eigenvalues -- -10.25167 -8.05859 -6.02342 -6.01958 -6.01670 Alpha occ. eigenvalues -- -1.31602 -1.31148 -1.18248 -1.11980 -1.06331 Alpha occ. eigenvalues -- -1.00117 -0.99799 -0.96538 -0.96432 -0.93900 Alpha occ. eigenvalues -- -0.90988 -0.89153 -0.88169 -0.85475 -0.84770 Alpha occ. eigenvalues -- -0.84688 -0.82730 -0.81010 -0.75231 -0.73459 Alpha occ. eigenvalues -- -0.71720 -0.71626 -0.71509 -0.70293 -0.68380 Alpha occ. eigenvalues -- -0.67695 -0.66335 -0.63988 -0.63471 -0.62189 Alpha occ. eigenvalues -- -0.61503 -0.61057 -0.59337 -0.58992 -0.57107 Alpha occ. eigenvalues -- -0.56600 -0.55871 -0.55050 -0.54616 -0.54043 Alpha occ. eigenvalues -- -0.53615 -0.52864 -0.52063 -0.51716 -0.51145 Alpha occ. eigenvalues -- -0.50744 -0.50413 -0.50205 -0.49864 -0.49382 Alpha occ. eigenvalues -- -0.48311 -0.47293 -0.46941 -0.45986 -0.45552 Alpha occ. eigenvalues -- -0.44439 -0.44261 -0.43795 -0.43336 -0.43020 Alpha occ. eigenvalues -- -0.42860 -0.42621 -0.42312 -0.41906 -0.41192 Alpha occ. eigenvalues -- -0.40156 -0.39047 -0.36703 -0.35981 -0.35566 Alpha occ. eigenvalues -- -0.35472 -0.34235 -0.33692 -0.33305 -0.32627 Alpha occ. eigenvalues -- -0.32022 -0.30458 -0.28080 Alpha virt. eigenvalues -- -0.02025 0.01781 0.03087 0.03427 0.04209 Alpha virt. eigenvalues -- 0.04786 0.06171 0.08780 0.09134 0.09741 Alpha virt. eigenvalues -- 0.13094 0.13528 0.14672 0.15424 0.16340 Alpha virt. eigenvalues -- 0.16947 0.17219 0.17897 0.18675 0.19485 Alpha virt. eigenvalues -- 0.19670 0.19897 0.19924 0.20558 0.21581 Alpha virt. eigenvalues -- 0.21885 0.22087 0.22476 0.23376 0.23746 Alpha virt. eigenvalues -- 0.24307 0.24810 0.25324 0.25828 0.26253 Alpha virt. eigenvalues -- 0.26546 0.27277 0.27874 0.28834 0.29976 Alpha virt. eigenvalues -- 0.30445 0.31016 0.31420 0.32388 0.33007 Alpha virt. eigenvalues -- 0.34334 0.35225 0.35658 0.35815 0.37565 Alpha virt. eigenvalues -- 0.38239 0.38514 0.39877 0.40737 0.41976 Alpha virt. eigenvalues -- 0.42820 0.43551 0.44126 0.45725 0.46162 Alpha virt. eigenvalues -- 0.48664 0.49295 0.50037 0.50646 0.53651 Alpha virt. eigenvalues -- 0.54168 0.54997 0.55357 0.56165 0.57172 Alpha virt. eigenvalues -- 0.57273 0.57511 0.57817 0.58380 0.59568 Alpha virt. eigenvalues -- 0.59570 0.59899 0.60236 0.60542 0.61765 Alpha virt. eigenvalues -- 0.61875 0.62409 0.62613 0.63633 0.63909 Alpha virt. eigenvalues -- 0.63944 0.64024 0.64666 0.65047 0.65657 Alpha virt. eigenvalues -- 0.66069 0.66297 0.67098 0.67707 0.67940 Alpha virt. eigenvalues -- 0.68719 0.70345 0.70580 0.70816 0.70913 Alpha virt. eigenvalues -- 0.71149 0.71723 0.72000 0.72208 0.73263 Alpha virt. eigenvalues -- 0.73962 0.75324 0.76139 0.76645 0.77869 Alpha virt. eigenvalues -- 0.78153 0.79120 0.79901 0.80071 0.81123 Alpha virt. eigenvalues -- 0.82144 0.82978 0.83594 0.83853 0.84282 Alpha virt. eigenvalues -- 0.84530 0.85170 0.85345 0.86017 0.86397 Alpha virt. eigenvalues -- 0.86956 0.87670 0.87863 0.88245 0.88725 Alpha virt. eigenvalues -- 0.89123 0.89434 0.89772 0.90940 0.91600 Alpha virt. eigenvalues -- 0.92194 0.92406 0.93197 0.93490 0.93750 Alpha virt. eigenvalues -- 0.94522 0.94957 0.95656 0.95991 0.97108 Alpha virt. eigenvalues -- 0.98198 0.99104 0.99664 1.00502 1.01106 Alpha virt. eigenvalues -- 1.01255 1.01771 1.03121 1.03994 1.04310 Alpha virt. eigenvalues -- 1.05083 1.05625 1.06227 1.07512 1.08549 Alpha virt. eigenvalues -- 1.09397 1.10851 1.11093 1.12921 1.14647 Alpha virt. eigenvalues -- 1.16226 1.17665 1.18461 1.19368 1.19950 Alpha virt. eigenvalues -- 1.20958 1.21451 1.22562 1.22997 1.23777 Alpha virt. eigenvalues -- 1.24712 1.25561 1.27238 1.27849 1.28610 Alpha virt. eigenvalues -- 1.29097 1.29642 1.31744 1.32412 1.33638 Alpha virt. eigenvalues -- 1.34412 1.34524 1.36363 1.36990 1.38451 Alpha virt. eigenvalues -- 1.38920 1.40078 1.41044 1.41899 1.42519 Alpha virt. eigenvalues -- 1.42718 1.43725 1.43980 1.44448 1.44819 Alpha virt. eigenvalues -- 1.45283 1.45573 1.46085 1.47147 1.47687 Alpha virt. eigenvalues -- 1.48966 1.49861 1.50325 1.50960 1.51761 Alpha virt. eigenvalues -- 1.52686 1.54238 1.54644 1.55686 1.56797 Alpha virt. eigenvalues -- 1.57971 1.58348 1.59177 1.59748 1.61287 Alpha virt. eigenvalues -- 1.63021 1.64929 1.66488 1.69035 1.69981 Alpha virt. eigenvalues -- 1.71344 1.72673 1.74371 1.75027 1.76949 Alpha virt. eigenvalues -- 1.78780 1.79877 1.81427 1.82200 1.82522 Alpha virt. eigenvalues -- 1.83262 1.83737 1.84546 1.85071 1.86584 Alpha virt. eigenvalues -- 1.87141 1.87434 1.87945 1.88504 1.88716 Alpha virt. eigenvalues -- 1.88975 1.90000 1.91895 1.92473 1.93057 Alpha virt. eigenvalues -- 1.94113 1.94990 1.95805 1.96848 1.98223 Alpha virt. eigenvalues -- 1.98674 1.99151 1.99349 2.00444 2.00476 Alpha virt. eigenvalues -- 2.01094 2.01155 2.02085 2.02812 2.03634 Alpha virt. eigenvalues -- 2.04090 2.04743 2.04987 2.05179 2.06896 Alpha virt. eigenvalues -- 2.07670 2.08078 2.09203 2.10642 2.12185 Alpha virt. eigenvalues -- 2.12520 2.13239 2.13674 2.14097 2.15338 Alpha virt. eigenvalues -- 2.15821 2.16857 2.17634 2.18244 2.19057 Alpha virt. eigenvalues -- 2.19468 2.20059 2.21608 2.22458 2.23266 Alpha virt. eigenvalues -- 2.24254 2.25230 2.27111 2.28392 2.29536 Alpha virt. eigenvalues -- 2.30184 2.31153 2.31754 2.32518 2.33116 Alpha virt. eigenvalues -- 2.34276 2.34546 2.34888 2.35380 2.37154 Alpha virt. eigenvalues -- 2.37339 2.38198 2.38268 2.39534 2.40268 Alpha virt. eigenvalues -- 2.41981 2.42498 2.42849 2.44277 2.44962 Alpha virt. eigenvalues -- 2.45742 2.47078 2.47316 2.48082 2.48543 Alpha virt. eigenvalues -- 2.49218 2.51256 2.52400 2.52856 2.53790 Alpha virt. eigenvalues -- 2.54951 2.55875 2.56136 2.56920 2.57182 Alpha virt. eigenvalues -- 2.57987 2.59669 2.60726 2.60973 2.62915 Alpha virt. eigenvalues -- 2.63860 2.64216 2.64950 2.65488 2.65825 Alpha virt. eigenvalues -- 2.66219 2.66925 2.67500 2.68380 2.68923 Alpha virt. eigenvalues -- 2.69090 2.71226 2.72676 2.73369 2.73743 Alpha virt. eigenvalues -- 2.74746 2.75695 2.75980 2.76870 2.77026 Alpha virt. eigenvalues -- 2.79212 2.79965 2.82053 2.82943 2.83691 Alpha virt. eigenvalues -- 2.84313 2.85568 2.86657 2.87513 2.89432 Alpha virt. eigenvalues -- 2.90515 2.91258 2.91776 2.93927 2.96213 Alpha virt. eigenvalues -- 2.97061 2.98791 2.98880 3.00885 3.01986 Alpha virt. eigenvalues -- 3.03756 3.05510 3.08767 3.11688 3.12244 Alpha virt. eigenvalues -- 3.13527 3.14090 3.16080 3.17635 3.19585 Alpha virt. eigenvalues -- 3.20954 3.25599 3.26321 3.27146 3.27410 Alpha virt. eigenvalues -- 3.31086 3.32567 3.33541 3.37728 3.39108 Alpha virt. eigenvalues -- 3.43391 3.43497 3.46196 3.47871 3.52774 Alpha virt. eigenvalues -- 3.54120 3.54775 3.55345 3.57004 3.59424 Alpha virt. eigenvalues -- 3.61220 3.62812 3.64240 3.85205 3.86288 Alpha virt. eigenvalues -- 3.91661 4.02486 4.08779 4.11566 4.13448 Alpha virt. eigenvalues -- 4.14628 4.15825 4.20112 4.20590 4.21283 Alpha virt. eigenvalues -- 4.23316 4.24930 4.28385 4.34184 4.37935 Alpha virt. eigenvalues -- 4.41866 4.42964 4.47381 4.48866 4.49309 Alpha virt. eigenvalues -- 4.50013 4.54419 4.59017 4.65215 4.70180 Alpha virt. eigenvalues -- 4.70341 4.82367 4.92729 4.97787 5.37271 Alpha virt. eigenvalues -- 5.75477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.373239 -0.000073 -0.000000 -0.000004 0.000027 -0.087925 2 F -0.000073 9.096361 -0.000001 0.000016 -0.000610 -0.000001 3 F -0.000000 -0.000001 9.071333 0.000000 -0.000000 -0.000000 4 O -0.000004 0.000016 0.000000 8.222802 -0.005419 0.003477 5 N 0.000027 -0.000610 -0.000000 -0.005419 6.689839 0.000018 6 N -0.087925 -0.000001 -0.000000 0.003477 0.000018 6.862774 7 N -0.000001 -0.000004 -0.000000 -0.018111 0.272109 0.000002 8 N 0.000000 0.000003 -0.000000 -0.000015 -0.076292 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002013 0.001434 0.000000 0.227232 -0.036453 -0.002915 11 C -0.059328 -0.006816 -0.000000 -0.061429 0.003522 -0.061167 12 C 0.002590 -0.004246 -0.000000 -0.042308 0.241502 -0.004221 13 C -0.000164 -0.060946 0.000020 -0.054768 -0.008193 0.000070 14 C 0.002844 0.000100 -0.000000 -0.004289 -0.000078 -0.006794 15 C 0.307209 -0.000025 0.000000 -0.003701 0.000332 0.463198 16 C -0.000075 0.280544 0.003395 0.003186 -0.000294 -0.000001 17 C 0.000004 0.002898 0.003163 -0.007283 0.000870 0.000001 18 C -0.075039 -0.000000 -0.000000 0.000326 -0.000005 0.429717 19 C -0.000001 -0.039017 -0.039795 -0.000052 -0.000030 0.000000 20 C -0.000000 -0.000012 -0.043205 0.000988 0.000001 0.000000 21 C -0.000002 0.000108 0.000000 -0.000212 0.401959 -0.000000 22 C 0.312403 0.000000 0.000000 -0.000011 -0.000000 -0.112139 23 C -0.000000 0.002481 0.300961 -0.000014 0.000013 0.000000 24 C 0.004197 -0.000000 -0.000000 0.000019 -0.000000 -0.064966 25 C 0.000000 -0.000000 0.000000 0.000237 -0.108582 -0.000000 26 C 0.000254 0.000000 0.000000 0.000000 0.000000 0.005088 27 C 0.000143 -0.000000 0.000000 -0.000091 0.000000 -0.010104 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000857 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001587 0.014201 0.000000 0.003283 -0.000005 0.003971 33 H -0.001549 0.000174 0.000000 -0.000716 -0.036630 0.002690 34 H 0.001539 0.013582 0.000000 0.003532 -0.032886 0.000185 35 H 0.000246 -0.000002 -0.000000 0.008194 -0.000002 0.007557 36 H -0.000182 0.000006 0.000000 -0.000432 -0.000001 0.000295 37 H 0.001176 -0.000000 0.000000 0.000245 0.000001 -0.000414 38 H 0.000011 0.000001 0.000000 0.289685 -0.008182 0.000027 39 H 0.000000 -0.000019 -0.000021 0.021288 0.000055 -0.000000 40 H 0.000000 -0.000572 -0.001854 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001174 0.000003 -0.000001 0.000000 42 H -0.000000 0.000458 0.000000 0.000001 -0.042109 -0.000000 43 H -0.029592 0.000000 -0.000000 -0.000000 0.000000 0.004341 44 H 0.000000 -0.000000 0.000000 0.000004 0.005008 -0.000000 45 H -0.000006 0.000000 0.000000 0.000000 -0.000000 -0.000002 46 H 0.000142 -0.000000 -0.000000 0.000403 -0.000000 0.018767 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002013 -0.059328 0.002590 2 F -0.000004 0.000003 0.000000 0.001434 -0.006816 -0.004246 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018111 -0.000015 -0.000000 0.227232 -0.061429 -0.042308 5 N 0.272109 -0.076292 0.000000 -0.036453 0.003522 0.241502 6 N 0.000002 0.000000 -0.000000 -0.002915 -0.061167 -0.004221 7 N 6.794396 -0.063855 -0.000000 -0.000215 0.000006 -0.054835 8 N -0.063855 6.708017 0.000000 -0.000153 0.000001 0.005095 9 N -0.000000 0.000000 6.656114 -0.000000 0.000000 0.000000 10 C -0.000215 -0.000153 -0.000000 4.899889 0.356312 0.342014 11 C 0.000006 0.000001 0.000000 0.356312 5.076921 -0.049605 12 C -0.054835 0.005095 0.000000 0.342014 -0.049605 5.003992 13 C -0.001077 -0.000394 -0.000000 0.277611 -0.062818 -0.063265 14 C -0.000001 -0.000000 -0.000000 -0.039624 0.363616 0.005009 15 C -0.000017 -0.000000 0.000000 -0.035179 0.320671 -0.008275 16 C -0.000008 -0.000067 0.000000 -0.052728 -0.000315 -0.005389 17 C 0.000678 -0.000079 -0.000000 -0.041167 -0.003396 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-0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000185 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000008 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000119 -0.000000 -0.000000 0.000000 0.000000 43 H 0.500442 -0.000000 0.001798 -0.000011 -0.000001 0.000000 44 H -0.000000 0.530416 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001798 -0.000000 0.576775 -0.000138 -0.004796 0.000015 46 H -0.000011 -0.000000 -0.000138 0.559546 0.000014 -0.004789 47 H -0.000001 0.000000 -0.004796 0.000014 0.558959 -0.000142 48 H 0.000000 0.000000 0.000015 -0.004789 -0.000142 0.560691 Mulliken charges: 1 1 S 0.251500 2 F -0.300025 3 F -0.292823 4 O -0.586063 5 N -0.259483 6 N -0.452261 7 N -0.318850 8 N -0.489225 9 N -0.495584 10 C 0.246746 11 C -0.099506 12 C -0.075507 13 C 0.020862 14 C -0.311091 15 C 0.059215 16 C 0.313297 17 C -0.127851 18 C 0.247837 19 C -0.196581 20 C -0.149244 21 C 0.275611 22 C -0.342080 23 C 0.348782 24 C 0.090536 25 C 0.220436 26 C -0.136992 27 C -0.127678 28 C -0.095890 29 C -0.090403 30 C 0.080567 31 C 0.231467 32 H 0.125386 33 H 0.167687 34 H 0.155381 35 H 0.137260 36 H 0.115924 37 H 0.115771 38 H 0.336456 39 H 0.129257 40 H 0.141417 41 H 0.128398 42 H 0.168978 43 H 0.168275 44 H 0.144191 45 H 0.121725 46 H 0.132687 47 H 0.136304 48 H 0.135183 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.251500 2 F -0.300025 3 F -0.292823 4 O -0.249607 5 N -0.259483 6 N -0.452261 7 N -0.318850 8 N -0.489225 9 N -0.495584 10 C 0.246746 11 C 0.025880 12 C 0.247562 13 C 0.020862 14 C 0.057864 15 C 0.059215 16 C 0.313297 17 C 0.001407 18 C 0.247837 19 C -0.055163 20 C -0.020847 21 C 0.444589 22 C -0.173806 23 C 0.348782 24 C 0.090536 25 C 0.364627 26 C -0.015267 27 C 0.005009 28 C 0.040413 29 C 0.044780 30 C 0.080567 31 C 0.231467 Electronic spatial extent (au): = 17303.7879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9739 Y= -3.2844 Z= 5.1901 Tot= 7.9035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.2740 YY= -190.6755 ZZ= -167.5350 XY= -5.9118 XZ= 25.3162 YZ= -5.6863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7792 YY= 11.8193 ZZ= 34.9599 XY= -5.9118 XZ= 25.3162 YZ= -5.6863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -590.5651 YYY= 8.5219 ZZZ= -39.3779 XYY= 13.2929 XXY= -146.9523 XXZ= 217.7207 XZZ= -27.9074 YZZ= 14.9402 YYZ= -36.2336 XYZ= 23.1348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25256.8507 YYYY= -3031.5364 ZZZZ= -1939.4710 XXXY= -797.7937 XXXZ= 1587.6118 YYYX= 344.2001 YYYZ= 58.3722 ZZZX= 25.6279 ZZZY= 164.0923 XXYY= -3878.4414 XXZZ= -3367.1034 YYZZ= -814.9882 XXYZ= 105.6551 YYXZ= 58.5738 ZZXY= -51.2082 N-N= 3.098060435601D+03 E-N=-1.039657592030D+04 KE= 1.781633122001D+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 0.001039165 0.000500353 -0.001229287 2 9 -0.000330548 -0.000072757 -0.001416668 3 9 -0.002226778 -0.000290349 -0.000585676 4 8 0.001402613 0.001225610 -0.001877743 5 7 -0.001844406 0.001106480 0.000969593 6 7 0.000773380 0.000381898 -0.001593067 7 7 -0.000663250 0.001213157 0.000190038 8 7 -0.000292638 0.001281511 -0.001082876 9 7 0.001186113 0.000422749 -0.000566980 10 6 -0.001357627 -0.000766341 0.002126824 11 6 -0.000397201 0.000018934 0.000387752 12 6 0.000163592 -0.001098390 0.000605372 13 6 0.000241623 0.000117472 -0.000543660 14 6 -0.000221037 -0.000058948 0.000410747 15 6 -0.001647545 -0.000790492 0.002134165 16 6 0.000291660 -0.000276688 0.001673379 17 6 0.000511608 -0.000015186 0.000274461 18 6 0.000225393 -0.000068029 0.000662532 19 6 -0.000600807 -0.000067721 -0.000075120 20 6 -0.000921271 0.000043970 -0.000718085 21 6 0.001508937 -0.004093892 0.002366615 22 6 -0.000000943 -0.000177520 0.000018917 23 6 0.003316744 0.000378591 0.000998264 24 6 -0.000522352 -0.000038744 0.000177152 25 6 0.001116776 0.001055157 -0.002611634 26 6 0.000466481 -0.000399249 0.001082715 27 6 0.000395122 0.000105814 -0.000186492 28 6 0.001110364 -0.000061283 0.000663577 29 6 -0.000195850 0.000622576 -0.001883506 30 6 -0.000341625 -0.000128955 0.000184843 31 6 -0.002015087 -0.000646905 0.000793204 32 1 0.000349639 0.000031930 -0.000459166 33 1 -0.000326900 0.000325775 0.000419903 34 1 0.000295837 0.000292693 -0.000210693 35 1 -0.000055812 -0.000466382 -0.000346209 36 1 0.000105103 -0.000043922 -0.000027791 37 1 -0.000104285 0.000108005 -0.000014131 38 1 -0.000747391 -0.000054924 -0.000206471 39 1 -0.000574674 0.000127766 -0.000325163 40 1 0.000073751 -0.000017942 0.000221771 41 1 0.000264310 0.000059065 -0.000209519 42 1 0.000278860 -0.000066310 0.000018916 43 1 0.000005338 -0.000093647 0.000284689 44 1 0.000086948 0.000077193 -0.000274066 45 1 0.000162379 0.000214352 -0.000264471 46 1 0.000744699 0.000323374 -0.000338677 47 1 -0.000344880 -0.000194066 0.000406183 48 1 -0.000383527 -0.000045784 -0.000024461 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093892 RMS 0.000909033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003427325 RMS 0.000577352 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00305 0.00349 0.00671 Eigenvalues --- 0.01025 0.01106 0.01239 0.01399 0.01623 Eigenvalues --- 0.01629 0.01629 0.01661 0.01695 0.01804 Eigenvalues --- 0.02014 0.02118 0.02124 0.02175 0.02181 Eigenvalues --- 0.02196 0.02208 0.02211 0.02211 0.02223 Eigenvalues --- 0.02237 0.02243 0.02263 0.02268 0.02270 Eigenvalues --- 0.02283 0.02303 0.02305 0.02317 0.02399 Eigenvalues --- 0.02506 0.02556 0.02587 0.03790 0.04338 Eigenvalues --- 0.04783 0.04983 0.05417 0.05606 0.05697 Eigenvalues --- 0.05785 0.06235 0.06931 0.09345 0.12723 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16511 Eigenvalues --- 0.16840 0.17000 0.18279 0.22000 0.22028 Eigenvalues --- 0.22377 0.22968 0.23134 0.23506 0.23681 Eigenvalues --- 0.23974 0.24000 0.24618 0.24977 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26808 0.28027 0.28983 Eigenvalues --- 0.29285 0.29959 0.31635 0.33045 0.34395 Eigenvalues --- 0.34557 0.34616 0.34684 0.34880 0.34962 Eigenvalues --- 0.35227 0.35474 0.35512 0.35524 0.35623 Eigenvalues --- 0.35625 0.35669 0.35725 0.35899 0.35942 Eigenvalues --- 0.36104 0.38195 0.40311 0.42134 0.42748 Eigenvalues --- 0.43228 0.43507 0.44772 0.45984 0.46028 Eigenvalues --- 0.47071 0.47088 0.47483 0.47707 0.47759 Eigenvalues --- 0.48089 0.48400 0.48597 0.49759 0.51762 Eigenvalues --- 0.52218 0.53628 0.55027 0.57462 0.58747 Eigenvalues --- 0.61812 0.66464 1.29866 RFO step: Lambda=-5.76188241D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07383915 RMS(Int)= 0.00160028 Iteration 2 RMS(Cart)= 0.00300837 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30651 -0.00086 0.00000 -0.00275 -0.00275 3.30377 R2 3.24742 -0.00082 0.00000 -0.00286 -0.00286 3.24456 R3 2.56372 -0.00143 0.00000 -0.00266 -0.00266 2.56107 R4 2.53007 0.00232 0.00000 0.00403 0.00403 2.53410 R5 2.65541 0.00239 0.00000 0.00534 0.00534 2.66075 R6 1.84391 0.00008 0.00000 0.00015 0.00015 1.84407 R7 2.55574 0.00161 0.00000 0.00263 0.00263 2.55837 R8 2.74082 0.00049 0.00000 0.00128 0.00128 2.74210 R9 2.53707 -0.00207 0.00000 -0.00376 -0.00376 2.53331 R10 2.44148 0.00224 0.00000 0.00342 0.00342 2.44491 R11 2.60640 0.00140 0.00000 0.00302 0.00302 2.60942 R12 2.49500 -0.00084 0.00000 -0.00142 -0.00142 2.49357 R13 2.49068 0.00343 0.00000 0.00570 0.00569 2.49638 R14 2.55610 0.00132 0.00000 0.00267 0.00267 2.55877 R15 2.18616 0.00138 0.00000 0.00106 0.00106 2.18722 R16 2.94820 0.00064 0.00000 0.00239 0.00239 2.95059 R17 2.92079 0.00037 0.00000 0.00133 0.00133 2.92211 R18 2.90039 0.00010 0.00000 0.00036 0.00036 2.90075 R19 2.89413 0.00025 0.00000 0.00084 0.00084 2.89497 R20 2.84817 0.00072 0.00000 0.00228 0.00228 2.85045 R21 2.06669 -0.00054 0.00000 -0.00157 -0.00157 2.06512 R22 2.06192 -0.00021 0.00000 -0.00059 -0.00059 2.06132 R23 2.05737 -0.00039 0.00000 -0.00113 -0.00113 2.05625 R24 2.62844 0.00033 0.00000 0.00070 0.00070 2.62914 R25 2.63365 0.00049 0.00000 0.00109 0.00109 2.63474 R26 2.05870 0.00002 0.00000 0.00006 0.00006 2.05877 R27 2.06303 -0.00008 0.00000 -0.00022 -0.00022 2.06281 R28 2.06400 -0.00014 0.00000 -0.00039 -0.00039 2.06360 R29 2.61071 0.00000 0.00000 -0.00001 -0.00001 2.61069 R30 2.62493 0.00016 0.00000 0.00035 0.00035 2.62528 R31 2.04602 -0.00011 0.00000 -0.00031 -0.00031 2.04571 R32 2.57953 -0.00017 0.00000 -0.00045 -0.00046 2.57908 R33 2.78608 0.00026 0.00000 0.00073 0.00073 2.78681 R34 2.61603 -0.00004 0.00000 -0.00011 -0.00011 2.61592 R35 2.04514 0.00012 0.00000 0.00033 0.00033 2.04547 R36 2.61407 0.00003 0.00000 0.00004 0.00004 2.61411 R37 2.04672 0.00011 0.00000 0.00031 0.00031 2.04703 R38 2.04240 -0.00007 0.00000 -0.00019 -0.00019 2.04221 R39 2.03919 0.00023 0.00000 0.00063 0.00063 2.03982 R40 2.64219 0.00088 0.00000 0.00192 0.00192 2.64411 R41 2.64170 0.00120 0.00000 0.00259 0.00259 2.64429 R42 2.04172 0.00025 0.00000 0.00069 0.00069 2.04241 R43 2.61431 -0.00026 0.00000 -0.00052 -0.00052 2.61379 R44 2.04913 -0.00032 0.00000 -0.00091 -0.00091 2.04822 R45 2.61608 -0.00043 0.00000 -0.00091 -0.00091 2.61517 R46 2.04675 -0.00044 0.00000 -0.00124 -0.00124 2.04551 R47 2.64129 0.00091 0.00000 0.00198 0.00198 2.64327 R48 2.04833 -0.00007 0.00000 -0.00018 -0.00018 2.04815 R49 2.63981 0.00057 0.00000 0.00124 0.00124 2.64105 R50 2.04852 -0.00000 0.00000 -0.00001 -0.00001 2.04851 R51 2.71133 -0.00088 0.00000 -0.00217 -0.00217 2.70916 A1 1.55794 0.00100 0.00000 0.00304 0.00304 1.56099 A2 1.88320 -0.00046 0.00000 -0.00289 -0.00289 1.88031 A3 2.09959 -0.00031 0.00000 -0.00089 -0.00089 2.09870 A4 1.90552 0.00059 0.00000 0.00184 0.00183 1.90736 A5 2.27729 -0.00028 0.00000 -0.00077 -0.00078 2.27651 A6 1.96006 -0.00060 0.00000 -0.00112 -0.00111 1.95894 A7 1.79368 0.00133 0.00000 0.00443 0.00443 1.79811 A8 1.79198 0.00108 0.00000 0.00618 0.00618 1.79816 A9 1.87211 0.00068 0.00000 0.00633 0.00633 1.87845 A10 1.90330 -0.00020 0.00000 -0.00102 -0.00103 1.90227 A11 1.93003 -0.00042 0.00000 -0.00438 -0.00438 1.92565 A12 1.92196 -0.00022 0.00000 -0.00001 -0.00001 1.92195 A13 1.90718 -0.00023 0.00000 -0.00148 -0.00147 1.90571 A14 1.92849 0.00040 0.00000 0.00069 0.00069 1.92918 A15 1.93936 0.00029 0.00000 0.00417 0.00414 1.94350 A16 1.96875 0.00028 0.00000 0.00560 0.00557 1.97432 A17 1.85560 -0.00017 0.00000 -0.00339 -0.00338 1.85222 A18 1.91554 -0.00008 0.00000 0.00267 0.00263 1.91817 A19 1.90749 -0.00033 0.00000 -0.00743 -0.00743 1.90006 A20 1.87430 -0.00003 0.00000 -0.00256 -0.00255 1.87175 A21 1.94802 -0.00048 0.00000 -0.00195 -0.00195 1.94608 A22 1.89406 -0.00035 0.00000 -0.00531 -0.00531 1.88875 A23 1.87712 0.00029 0.00000 0.00258 0.00258 1.87970 A24 1.89199 0.00056 0.00000 0.00340 0.00339 1.89539 A25 1.94192 0.00022 0.00000 0.00308 0.00308 1.94500 A26 1.91003 -0.00026 0.00000 -0.00211 -0.00212 1.90791 A27 2.14396 -0.00047 0.00000 -0.00196 -0.00196 2.14200 A28 2.10898 0.00046 0.00000 0.00178 0.00178 2.11076 A29 2.03021 0.00001 0.00000 0.00017 0.00017 2.03038 A30 1.91615 0.00087 0.00000 0.00615 0.00614 1.92229 A31 1.93378 -0.00002 0.00000 -0.00038 -0.00038 1.93340 A32 1.92208 -0.00020 0.00000 -0.00171 -0.00171 1.92037 A33 1.90116 -0.00035 0.00000 -0.00131 -0.00132 1.89984 A34 1.89825 -0.00028 0.00000 -0.00125 -0.00125 1.89700 A35 1.89181 -0.00004 0.00000 -0.00162 -0.00162 1.89019 A36 1.98331 -0.00053 0.00000 -0.00158 -0.00159 1.98172 A37 2.11247 -0.00013 0.00000 -0.00087 -0.00088 2.11158 A38 2.18722 0.00066 0.00000 0.00227 0.00225 2.18947 A39 2.07777 -0.00006 0.00000 -0.00026 -0.00027 2.07750 A40 2.04369 0.00008 0.00000 0.00028 0.00028 2.04396 A41 2.16173 -0.00001 0.00000 -0.00002 -0.00002 2.16171 A42 2.13040 0.00004 0.00000 0.00035 0.00035 2.13075 A43 2.05280 0.00064 0.00000 0.00393 0.00392 2.05672 A44 2.09996 -0.00067 0.00000 -0.00424 -0.00425 2.09571 A45 1.99889 0.00016 0.00000 0.00069 0.00069 1.99958 A46 2.07043 0.00129 0.00000 0.00514 0.00514 2.07557 A47 2.21384 -0.00145 0.00000 -0.00581 -0.00581 2.20803 A48 2.04624 -0.00025 0.00000 -0.00118 -0.00118 2.04506 A49 2.11365 -0.00008 0.00000 -0.00069 -0.00070 2.11296 A50 2.12329 0.00033 0.00000 0.00187 0.00187 2.12517 A51 2.06987 -0.00042 0.00000 -0.00183 -0.00183 2.06804 A52 2.12445 -0.00012 0.00000 -0.00114 -0.00114 2.12332 A53 2.08887 0.00054 0.00000 0.00297 0.00297 2.09183 A54 1.93061 -0.00127 0.00000 -0.00519 -0.00520 1.92542 A55 2.14278 0.00041 0.00000 0.00116 0.00116 2.14394 A56 2.20978 0.00087 0.00000 0.00403 0.00404 2.21382 A57 1.92455 -0.00002 0.00000 -0.00103 -0.00104 1.92352 A58 2.11170 -0.00019 0.00000 -0.00072 -0.00072 2.11098 A59 2.24692 0.00021 0.00000 0.00175 0.00175 2.24867 A60 2.06981 -0.00019 0.00000 -0.00074 -0.00074 2.06907 A61 2.08544 -0.00044 0.00000 -0.00175 -0.00175 2.08369 A62 2.12793 0.00063 0.00000 0.00250 0.00250 2.13043 A63 2.12595 -0.00123 0.00000 -0.00496 -0.00496 2.12099 A64 2.08228 0.00116 0.00000 0.00460 0.00460 2.08688 A65 2.07496 0.00007 0.00000 0.00035 0.00035 2.07531 A66 2.00294 -0.00173 0.00000 -0.00723 -0.00723 1.99571 A67 2.12486 0.00070 0.00000 0.00256 0.00256 2.12742 A68 2.15538 0.00103 0.00000 0.00466 0.00467 2.16004 A69 2.10874 -0.00013 0.00000 -0.00045 -0.00045 2.10829 A70 2.09871 0.00024 0.00000 0.00135 0.00135 2.10006 A71 2.07569 -0.00011 0.00000 -0.00089 -0.00089 2.07481 A72 2.10611 0.00036 0.00000 0.00170 0.00170 2.10781 A73 2.07015 0.00059 0.00000 0.00398 0.00398 2.07412 A74 2.10693 -0.00096 0.00000 -0.00568 -0.00568 2.10125 A75 2.09225 -0.00047 0.00000 -0.00199 -0.00199 2.09026 A76 2.10212 -0.00034 0.00000 -0.00260 -0.00260 2.09952 A77 2.08881 0.00081 0.00000 0.00459 0.00459 2.09341 A78 2.09453 -0.00089 0.00000 -0.00395 -0.00395 2.09058 A79 2.10055 0.00005 0.00000 -0.00049 -0.00049 2.10006 A80 2.08811 0.00084 0.00000 0.00444 0.00444 2.09255 A81 2.08978 0.00106 0.00000 0.00434 0.00434 2.09411 A82 2.09480 -0.00031 0.00000 -0.00129 -0.00129 2.09351 A83 2.09861 -0.00075 0.00000 -0.00305 -0.00305 2.09556 A84 3.14009 0.00005 0.00000 0.00280 0.00280 3.14289 A85 3.14109 -0.00000 0.00000 -0.00030 -0.00030 3.14079 D1 0.00629 -0.00002 0.00000 0.00004 0.00004 0.00633 D2 3.12818 -0.00013 0.00000 -0.00929 -0.00927 3.11891 D3 -0.00516 0.00004 0.00000 0.00196 0.00196 -0.00320 D4 3.13090 0.00003 0.00000 0.00101 0.00101 3.13190 D5 -2.78602 -0.00047 0.00000 -0.02661 -0.02661 -2.81263 D6 -0.70495 -0.00045 0.00000 -0.02357 -0.02357 -0.72852 D7 1.41895 -0.00036 0.00000 -0.02617 -0.02616 1.39279 D8 3.10657 -0.00003 0.00000 -0.00081 -0.00082 3.10575 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0.00000 -0.00353 -0.00354 -3.14021 D28 -0.00693 -0.00001 0.00000 -0.00060 -0.00060 -0.00753 D29 3.13875 -0.00000 0.00000 0.00029 0.00029 3.13904 D30 -0.88467 -0.00026 0.00000 -0.04998 -0.04999 -0.93466 D31 1.27491 0.00007 0.00000 -0.03911 -0.03910 1.23581 D32 -2.95850 0.00008 0.00000 -0.04127 -0.04127 -2.99977 D33 -2.95370 -0.00029 0.00000 -0.05246 -0.05247 -3.00618 D34 -0.79412 0.00003 0.00000 -0.04160 -0.04159 -0.83571 D35 1.25566 0.00004 0.00000 -0.04376 -0.04376 1.21190 D36 1.20819 -0.00049 0.00000 -0.05237 -0.05238 1.15582 D37 -2.91541 -0.00017 0.00000 -0.04150 -0.04149 -2.95691 D38 -0.86564 -0.00016 0.00000 -0.04366 -0.04366 -0.90930 D39 1.18283 -0.00065 0.00000 -0.05644 -0.05644 1.12639 D40 -0.90227 -0.00029 0.00000 -0.05089 -0.05089 -0.95316 D41 -3.00337 -0.00046 0.00000 -0.05237 -0.05237 -3.05574 D42 -3.05056 -0.00007 0.00000 -0.04937 -0.04937 -3.09993 D43 1.14752 0.00029 0.00000 -0.04382 -0.04382 1.10371 D44 -0.95358 0.00012 0.00000 -0.04530 -0.04531 -0.99888 D45 -0.94201 -0.00025 0.00000 -0.05077 -0.05077 -0.99278 D46 -3.02711 0.00011 0.00000 -0.04522 -0.04522 -3.07233 D47 1.15498 -0.00006 0.00000 -0.04670 -0.04670 1.10827 D48 -3.07236 -0.00005 0.00000 -0.07499 -0.07499 3.13584 D49 0.07881 -0.00004 0.00000 -0.07411 -0.07411 0.00470 D50 1.15397 -0.00049 0.00000 -0.07923 -0.07923 1.07474 D51 -1.97805 -0.00048 0.00000 -0.07835 -0.07836 -2.05640 D52 -0.96337 -0.00032 0.00000 -0.07870 -0.07870 -1.04207 D53 2.18780 -0.00031 0.00000 -0.07782 -0.07782 2.10997 D54 1.11924 0.00028 0.00000 0.01085 0.01085 1.13009 D55 -0.98142 0.00016 0.00000 0.00873 0.00873 -0.97269 D56 -3.07428 0.00035 0.00000 0.01209 0.01210 -3.06218 D57 -1.07039 -0.00023 0.00000 -0.00130 -0.00130 -1.07169 D58 3.11213 -0.00035 0.00000 -0.00342 -0.00342 3.10871 D59 1.01928 -0.00016 0.00000 -0.00005 -0.00006 1.01922 D60 -3.12157 0.00005 0.00000 0.00461 0.00461 -3.11697 D61 1.06095 -0.00007 0.00000 0.00249 0.00249 1.06344 D62 -1.03191 0.00012 0.00000 0.00585 0.00585 -1.02605 D63 1.94734 -0.00012 0.00000 0.00201 0.00201 1.94934 D64 -1.21638 -0.00026 0.00000 -0.00852 -0.00852 -1.22491 D65 -2.16316 0.00041 0.00000 0.01352 0.01353 -2.14963 D66 0.95631 0.00027 0.00000 0.00300 0.00300 0.95930 D67 -0.09138 -0.00005 0.00000 0.00461 0.00461 -0.08677 D68 3.02808 -0.00019 0.00000 -0.00591 -0.00592 3.02217 D69 0.00547 -0.00017 0.00000 -0.00729 -0.00729 -0.00182 D70 -3.13648 -0.00002 0.00000 -0.00087 -0.00087 -3.13736 D71 3.13789 -0.00018 0.00000 -0.00811 -0.00811 3.12978 D72 -0.00406 -0.00003 0.00000 -0.00170 -0.00170 -0.00576 D73 3.13577 0.00003 0.00000 0.00136 0.00136 3.13713 D74 0.00338 -0.00007 0.00000 -0.00344 -0.00345 -0.00007 D75 0.00316 0.00005 0.00000 0.00219 0.00219 0.00535 D76 -3.12924 -0.00006 0.00000 -0.00261 -0.00262 -3.13185 D77 -3.14014 0.00015 0.00000 0.00670 0.00670 -3.13344 D78 0.00180 0.00013 0.00000 0.00547 0.00547 0.00728 D79 0.00181 0.00001 0.00000 0.00040 0.00040 0.00221 D80 -3.13944 -0.00002 0.00000 -0.00083 -0.00083 -3.14026 D81 -0.00013 -0.00003 0.00000 -0.00140 -0.00140 -0.00153 D82 -3.14130 -0.00003 0.00000 -0.00131 -0.00131 3.14058 D83 3.13202 0.00008 0.00000 0.00357 0.00356 3.13557 D84 -0.00915 0.00008 0.00000 0.00365 0.00365 -0.00550 D85 0.00333 -0.00007 0.00000 -0.00357 -0.00357 -0.00024 D86 -3.13218 -0.00004 0.00000 -0.00251 -0.00251 -3.13469 D87 3.13715 0.00000 0.00000 0.00050 0.00049 3.13764 D88 0.00164 0.00003 0.00000 0.00156 0.00155 0.00319 D89 -3.01871 0.00002 0.00000 0.00082 0.00082 -3.01789 D90 0.12414 0.00002 0.00000 0.00074 0.00074 0.12488 D91 0.13094 -0.00005 0.00000 -0.00337 -0.00338 0.12756 D92 -3.00939 -0.00005 0.00000 -0.00346 -0.00346 -3.01285 D93 3.14113 0.00002 0.00000 0.00073 0.00073 -3.14132 D94 0.00153 0.00001 0.00000 0.00051 0.00051 0.00204 D95 -0.00081 0.00005 0.00000 0.00196 0.00196 0.00115 D96 -3.14042 0.00004 0.00000 0.00174 0.00174 -3.13868 D97 3.14127 -0.00001 0.00000 -0.00024 -0.00024 3.14103 D98 -0.00233 0.00000 0.00000 -0.00002 -0.00002 -0.00235 D99 -0.00075 -0.00001 0.00000 -0.00033 -0.00033 -0.00108 D100 3.13884 -0.00000 0.00000 -0.00011 -0.00011 3.13873 D101 -3.13413 -0.00002 0.00000 -0.00069 -0.00068 -3.13481 D102 0.01692 -0.00005 0.00000 -0.00219 -0.00219 0.01474 D103 0.00621 -0.00001 0.00000 -0.00060 -0.00060 0.00561 D104 -3.12593 -0.00005 0.00000 -0.00210 -0.00210 -3.12803 D105 3.13494 0.00002 0.00000 0.00107 0.00107 3.13602 D106 -0.00552 0.00004 0.00000 0.00169 0.00169 -0.00383 D107 -0.00543 0.00002 0.00000 0.00100 0.00100 -0.00443 D108 3.13730 0.00004 0.00000 0.00161 0.00161 3.13891 D109 -0.00280 -0.00001 0.00000 -0.00022 -0.00022 -0.00302 D110 -3.14010 -0.00002 0.00000 -0.00069 -0.00069 -3.14079 D111 3.12946 0.00003 0.00000 0.00128 0.00128 3.13073 D112 -0.00784 0.00002 0.00000 0.00080 0.00080 -0.00704 D113 0.00126 -0.00001 0.00000 -0.00058 -0.00058 0.00068 D114 -3.13953 0.00000 0.00000 0.00015 0.00015 -3.13938 D115 -3.14149 -0.00003 0.00000 -0.00120 -0.00120 3.14050 D116 0.00091 -0.00001 0.00000 -0.00047 -0.00047 0.00043 D117 -0.00146 0.00001 0.00000 0.00064 0.00064 -0.00082 D118 -3.14104 -0.00000 0.00000 -0.00018 -0.00018 -3.14122 D119 3.13586 0.00002 0.00000 0.00110 0.00110 3.13696 D120 -0.00371 0.00001 0.00000 0.00028 0.00028 -0.00344 D121 0.00223 -0.00000 0.00000 -0.00025 -0.00025 0.00198 D122 -3.14138 0.00001 0.00000 0.00058 0.00058 -3.14081 D123 -3.14016 -0.00002 0.00000 -0.00097 -0.00097 -3.14113 D124 -0.00059 -0.00000 0.00000 -0.00015 -0.00015 -0.00073 Item Value Threshold Converged? Maximum Force 0.003427 0.000002 NO RMS Force 0.000577 0.000001 NO Maximum Displacement 0.444732 0.000006 NO RMS Displacement 0.074112 0.000004 NO Predicted change in Energy=-3.113973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760169 -1.728474 2.591354 2 9 0 -3.542381 -1.236919 1.710873 3 9 0 -6.992389 -1.146949 -1.446089 4 8 0 -0.870007 0.277641 -1.238685 5 7 0 -2.107505 2.059136 0.704986 6 7 0 1.534237 -1.022715 0.258938 7 7 0 -1.742650 2.750774 -0.400176 8 7 0 -3.437125 3.791385 0.645584 9 7 0 8.610854 0.985114 -1.690684 10 6 0 -1.564139 -0.214764 -0.116988 11 6 0 -0.898234 -1.565384 0.295699 12 6 0 -1.448554 0.809367 1.035787 13 6 0 -3.037097 -0.465274 -0.468977 14 6 0 -0.825545 -2.535923 -0.887369 15 6 0 0.472334 -1.389533 0.900572 16 6 0 -3.956556 -0.960056 0.450505 17 6 0 -3.520128 -0.213821 -1.752474 18 6 0 2.647930 -0.977685 1.074046 19 6 0 -5.285466 -1.198664 0.157826 20 6 0 -4.847005 -0.436857 -2.098367 21 6 0 -3.119557 2.695561 1.311490 22 6 0 2.415535 -1.328894 2.372234 23 6 0 -5.707626 -0.925696 -1.131949 24 6 0 3.939836 -0.565758 0.494323 25 6 0 -2.571071 3.777850 -0.395181 26 6 0 5.128337 -0.640235 1.228954 27 6 0 3.985763 -0.087023 -0.819730 28 6 0 6.330668 -0.242314 0.672911 29 6 0 5.183541 0.312422 -1.386225 30 6 0 6.363213 0.237491 -0.640575 31 6 0 7.607285 0.650574 -1.221032 32 1 0 -1.540133 -1.996818 1.067757 33 1 0 -0.392299 1.017003 1.212057 34 1 0 -1.898490 0.430338 1.951155 35 1 0 -0.169585 -2.136780 -1.660225 36 1 0 -1.816280 -2.699448 -1.315478 37 1 0 -0.431445 -3.499316 -0.557140 38 1 0 -1.066892 1.230326 -1.315418 39 1 0 -2.823174 0.163026 -2.490135 40 1 0 -5.962527 -1.583608 0.909515 41 1 0 -5.215168 -0.238189 -3.097566 42 1 0 -3.580456 2.332264 2.218948 43 1 0 3.110133 -1.368507 3.197540 44 1 0 -2.543084 4.537770 -1.163204 45 1 0 5.121210 -1.019285 2.244358 46 1 0 3.066057 -0.032236 -1.387890 47 1 0 7.246562 -0.304188 1.249111 48 1 0 5.210504 0.684094 -2.404185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419140 0.000000 3 F 8.760210 4.677293 0.000000 4 O 4.620732 4.258564 6.289359 0.000000 5 N 5.111548 3.732916 6.226411 2.912556 0.000000 6 N 2.556842 5.284510 8.696316 3.116760 4.791561 7 N 5.939445 4.857701 6.621627 2.753359 1.353834 8 N 7.202230 5.140988 6.434450 4.742041 2.184514 9 N 9.345195 12.814411 15.750134 9.517959 11.035216 10 C 3.876705 2.880854 5.665808 1.408008 2.478207 11 C 2.836711 3.016972 6.351980 2.398306 3.842785 12 C 3.706599 3.004520 6.381300 2.406381 1.451058 13 C 5.037909 2.366959 4.130831 2.416744 2.935128 14 C 3.907426 3.977370 6.345974 2.835762 5.029273 15 C 1.748277 4.098514 7.828650 3.026181 4.311281 16 C 5.236525 1.355257 3.584450 3.729885 3.549545 17 C 6.283626 3.611371 3.608490 2.743840 3.633311 18 C 2.535656 6.228378 9.965716 4.393227 5.654436 19 C 6.538536 2.334902 2.342820 4.860659 4.583894 20 C 7.423082 4.105174 2.352099 4.131111 4.646895 21 C 6.021827 3.975259 6.112933 4.172554 1.340572 22 C 1.716949 5.995216 10.154888 5.139502 5.892059 23 C 7.505984 3.587030 1.340990 4.986178 5.024382 24 C 3.982428 7.610126 11.118297 5.181624 6.595816 25 C 7.094797 5.525108 6.701202 3.982032 2.092663 26 C 4.703328 8.704575 12.422746 6.550715 7.740708 27 C 4.973360 8.024909 11.046972 4.887433 6.637671 28 C 6.076146 9.977159 13.520813 7.468217 8.746455 29 C 6.289086 9.387980 12.263222 6.055445 7.783542 30 C 6.760509 10.287078 13.451306 7.258017 8.768238 31 C 8.190064 11.682198 14.711636 8.485509 10.003536 32 H 2.772137 2.236076 6.063728 3.307856 4.111481 33 H 3.281506 3.905380 7.437044 2.604035 2.070047 34 H 3.484077 2.353690 6.322729 3.355022 2.061458 35 H 4.371165 4.852814 6.897556 2.549063 5.191866 36 H 4.779562 3.778520 5.405499 3.124803 5.177954 37 H 3.803793 4.465449 7.026368 3.862932 5.941256 38 H 5.230250 4.623179 6.385925 0.975838 2.419057 39 H 6.499204 4.486154 4.493153 2.322526 3.783677 40 H 6.931393 2.572834 2.607711 5.832047 5.307787 41 H 8.383878 5.188138 2.590702 4.754151 5.421686 42 H 5.955610 3.605366 6.097435 4.850076 2.129850 43 H 2.453440 6.817875 11.120851 6.183155 6.722002 44 H 8.017106 6.527323 7.224429 4.577508 3.134244 45 H 4.431934 8.682729 12.663925 7.050410 8.006289 46 H 4.901911 7.397638 10.120193 3.951061 5.959842 47 H 6.775212 10.839026 14.516269 8.509191 9.663330 48 H 7.112058 9.860882 12.376642 6.204531 8.069135 6 7 8 9 10 6 N 0.000000 7 N 5.040996 0.000000 8 N 6.931052 2.246716 0.000000 9 N 7.609922 10.581966 12.589166 0.000000 10 C 3.223979 2.984372 4.487629 10.365651 0.000000 11 C 2.492540 4.452696 5.938296 10.043580 1.561383 12 C 3.585674 2.432600 3.605426 10.423829 1.546316 13 C 4.662370 3.467462 4.418304 11.801311 1.535010 14 C 3.028596 5.387727 7.014636 10.103892 2.554758 15 C 1.293788 4.872396 6.495444 8.865047 2.561784 16 C 5.494491 4.404009 4.783728 12.896053 2.569274 17 C 5.499700 3.711733 4.668966 12.190241 2.549649 18 C 1.380847 5.945748 7.743093 6.859502 4.443212 19 C 6.822722 5.334883 5.343675 14.187798 3.858997 20 C 6.827911 4.762549 5.234029 13.538914 3.840885 21 C 6.049070 2.197436 1.321026 12.228705 3.595812 22 C 2.310076 6.451391 7.965689 7.761696 4.824450 23 C 7.374860 5.456460 5.528621 14.456218 4.324818 24 C 2.459903 6.640042 8.568962 5.384967 5.548932 25 C 6.350342 1.319542 1.354041 11.597980 4.127016 26 C 3.742295 7.833483 9.661610 4.826383 6.839724 27 C 2.837080 6.406546 8.502262 4.826956 5.595675 28 C 4.877104 8.676897 10.567935 3.506054 7.934272 29 C 4.219783 7.408776 9.515634 3.505950 6.886223 30 C 5.071119 8.489958 10.503856 2.591054 7.957486 31 C 6.470867 9.617999 11.633053 1.157429 9.278079 32 H 3.324879 4.973476 6.105743 10.933593 2.140073 33 H 2.963179 2.725565 4.158010 9.459582 2.157966 34 H 4.093724 3.307184 3.920273 11.136296 2.192067 35 H 2.797739 5.286818 7.150994 9.318973 2.832051 36 H 4.064011 5.527035 6.971643 11.065347 2.770128 37 H 3.265493 6.388076 7.977152 10.156683 3.502144 38 H 3.784265 1.898968 4.002819 9.688122 1.942106 39 H 5.286816 3.497413 4.834734 11.491385 2.712881 40 H 7.545815 6.189468 5.944566 15.024739 4.719455 41 H 7.578660 5.316785 5.780146 13.951153 4.713217 42 H 6.423208 3.226839 2.150593 12.873541 4.001185 43 H 3.352372 7.311739 8.718001 7.726073 5.845172 44 H 7.040314 2.101490 2.151305 11.717932 4.963817 45 H 4.099790 8.265559 9.947045 5.628480 7.135622 46 H 2.457552 5.643083 7.813223 5.645481 4.804917 47 H 5.841864 9.636330 11.457710 3.487978 8.916427 48 H 4.849779 7.525528 9.681830 3.487417 7.206595 11 12 13 14 15 11 C 0.000000 12 C 2.547553 0.000000 13 C 2.523828 2.532290 0.000000 14 C 1.531953 3.908662 3.058366 0.000000 15 C 1.508393 2.922885 3.878921 2.489063 0.000000 16 C 3.121494 3.124658 1.391281 3.751866 4.472368 17 C 3.591109 3.621150 1.394242 3.660784 4.935657 18 C 3.677838 4.469474 5.912953 4.282556 2.221020 19 C 4.404691 4.418699 2.446612 4.771959 5.808646 20 C 4.753727 4.788054 2.435464 4.695182 6.180340 21 C 4.911391 2.534954 3.628738 6.120940 5.455138 22 C 3.917778 4.614048 6.208826 4.752529 2.438339 23 C 5.057433 5.084212 2.789847 5.146587 6.522131 24 C 4.944251 5.587387 7.043837 5.338491 3.587090 25 C 5.641440 3.481322 4.269277 6.569082 6.135400 26 C 6.168178 6.737518 8.341936 6.597058 4.727330 27 C 5.223328 5.811907 7.041780 5.399108 4.123124 28 C 7.358656 7.858372 9.439737 7.675057 5.973945 29 C 6.583540 7.077978 8.308130 6.668661 5.506501 30 C 7.540263 8.010052 9.428104 7.709149 6.302761 31 C 8.919349 9.334166 10.729099 9.020960 7.718210 32 H 1.092815 2.807861 2.635921 2.150300 2.108737 33 H 2.786468 1.090806 3.466695 4.149527 2.576049 34 H 2.779200 1.088120 2.820564 4.243481 3.168038 35 H 2.164039 4.193331 3.526419 1.089452 2.743742 36 H 2.173661 4.239746 2.683000 1.091592 3.444490 37 H 2.164559 4.704962 4.000325 1.092012 2.718993 38 H 3.231120 2.418892 2.733721 3.798172 3.760783 39 H 3.801798 3.839200 2.127347 3.720713 4.976717 40 H 5.101389 5.110599 3.421849 5.524878 6.437793 41 H 5.649038 5.689408 3.421264 5.425251 7.046871 42 H 5.107334 2.874733 3.917448 6.398280 5.658180 43 H 4.952417 5.495265 7.214403 5.791278 3.497783 44 H 6.487096 4.464812 5.075081 7.284446 6.963105 45 H 6.350527 6.925779 8.615514 6.889979 4.853338 46 H 4.571719 5.192708 6.187116 4.654410 3.715738 47 H 8.296824 8.768725 10.427435 8.643153 6.869469 48 H 7.047425 7.496142 8.549210 7.007362 6.137719 16 17 18 19 20 16 C 0.000000 17 C 2.366528 0.000000 18 C 6.633879 6.827711 0.000000 19 C 1.381520 2.781292 7.989185 0.000000 20 C 2.750161 1.389241 8.156639 2.421364 0.000000 21 C 3.847778 4.244153 6.842004 4.602943 4.941988 22 C 6.665780 7.313597 1.364789 8.014112 8.574759 23 C 2.360421 2.382638 8.642015 1.384287 1.383327 24 C 7.906352 7.798911 1.474715 9.253108 9.162272 25 C 5.008243 4.321619 7.211914 5.695564 5.083746 26 C 9.123790 9.157876 2.508045 10.483628 10.517599 27 C 8.090495 7.564687 2.483840 9.388666 8.931690 28 C 10.314630 10.145023 3.776803 11.666812 11.517734 29 C 9.409258 8.727251 3.761200 10.689602 10.083671 30 C 10.446157 9.955924 4.268478 11.764001 11.324703 31 C 11.794515 11.173581 5.702088 13.097479 12.532420 32 H 2.700921 3.879840 4.310284 3.936057 4.836654 33 H 4.146402 4.481817 3.638794 5.473908 5.737336 34 H 2.901857 4.094083 4.839606 4.164286 5.083738 35 H 4.492329 3.864249 4.093670 5.509775 4.995995 36 H 3.274899 3.045062 5.348221 4.056875 3.862321 37 H 4.459775 4.665111 4.301388 5.419013 5.590277 38 H 4.033165 2.880095 4.938092 5.085943 4.204969 39 H 3.345629 1.082545 6.628543 3.863779 2.146913 40 H 2.150215 3.863653 8.633318 1.082418 3.406872 41 H 3.833277 2.164031 8.931826 3.394854 1.083242 42 H 3.756090 4.717879 7.145582 4.429756 5.283123 43 H 7.592833 8.354417 2.208076 8.930554 9.603678 44 H 5.901529 4.886663 7.897604 6.494032 5.561430 45 H 9.253499 9.554902 2.736508 10.615305 10.888700 46 H 7.318309 6.598767 2.670175 8.573082 7.955190 47 H 11.250679 11.177624 4.650985 12.611214 12.549007 48 H 9.741020 8.800847 4.628864 10.966954 10.124404 21 22 23 24 25 21 C 0.000000 22 C 6.925220 0.000000 23 C 5.077597 8.855936 0.000000 24 C 7.819143 2.536222 9.790191 0.000000 25 C 2.094019 7.655303 5.701240 7.877185 0.000000 26 C 8.897309 3.023348 11.093847 1.399201 9.024310 27 C 7.922781 3.767824 9.734610 1.399297 7.622962 28 C 9.916938 4.404160 12.192007 2.419212 9.825655 29 C 9.049777 4.947908 10.964264 2.419599 8.551336 30 C 9.988774 5.207182 12.136704 2.793914 9.613313 31 C 11.209852 6.616957 13.408184 4.227539 10.679925 32 H 4.957056 4.218423 4.832598 5.692699 6.045644 33 H 3.203963 3.838382 6.125450 4.667726 3.866851 34 H 2.651681 4.677929 5.084670 6.099231 4.142885 35 H 6.394134 4.857598 5.693478 4.898727 6.507712 36 H 6.140490 5.778053 4.280473 6.400069 6.585745 37 H 7.006727 4.625717 5.898475 5.368374 7.586920 38 H 3.641565 5.681170 5.120401 5.618577 3.098268 39 H 4.577546 7.301543 3.368983 7.428083 4.185610 40 H 5.153188 8.508604 2.159953 9.963192 6.476838 41 H 5.695459 9.451772 2.139821 9.839872 5.515678 42 H 1.080690 7.027053 5.134946 8.241823 3.153133 43 H 7.673517 1.079427 9.833281 2.939421 8.465737 44 H 3.138498 8.456061 6.313854 8.415559 1.080796 45 H 9.087385 2.726332 11.343363 2.159619 9.441973 46 H 7.279379 4.030265 8.822771 2.142629 6.876004 47 H 10.791608 5.064607 13.185852 3.401846 10.758840 48 H 9.340352 5.888816 11.109256 3.402657 8.611639 26 27 28 29 30 26 C 0.000000 27 C 2.410109 0.000000 28 C 1.383158 2.784003 0.000000 29 C 2.783840 1.383887 2.421503 0.000000 30 C 2.406338 2.406174 1.398756 1.397582 0.000000 31 C 3.716693 3.717595 2.452350 2.452789 1.433626 32 H 6.806967 6.143733 8.073642 7.520798 8.388887 33 H 5.764039 4.951208 6.861111 6.191728 7.048179 34 H 7.144508 6.524562 8.354963 7.829889 8.660831 35 H 6.217313 4.709018 7.161412 5.893184 7.025261 36 H 7.677382 6.382338 8.738648 7.620620 8.716950 37 H 6.501973 5.587882 7.605739 6.837016 7.754874 38 H 6.953682 5.245039 7.800385 6.317869 7.526459 39 H 8.814952 7.015297 9.693399 8.083836 9.371025 40 H 11.135495 10.207768 12.368415 11.536904 12.555598 41 H 11.219114 9.479901 12.145899 10.552962 11.845758 42 H 9.255210 8.504951 10.356112 9.689410 10.556585 43 H 2.911848 4.306668 4.244279 5.304285 5.281372 44 H 9.559542 8.008279 10.245194 8.809315 9.903922 45 H 1.083870 3.398086 2.129769 3.867617 3.383030 46 H 3.386818 1.082436 3.866358 2.145351 3.391529 47 H 2.144810 3.867825 1.083834 3.403125 2.155141 48 H 3.867854 2.145952 3.403163 1.084025 2.153720 31 32 33 34 35 31 C 0.000000 32 H 9.794003 0.000000 33 H 8.369441 3.228229 0.000000 34 H 10.023524 2.607661 1.777372 0.000000 35 H 8.272964 3.056122 4.271529 4.756183 0.000000 36 H 10.001757 2.499951 4.714675 4.524733 1.773993 37 H 9.071026 2.475274 4.850642 4.887324 1.772532 38 H 8.694041 4.039547 2.624636 3.464396 3.501636 39 H 10.518688 4.355424 4.510505 4.544398 3.608240 40 H 13.916558 4.444474 6.154847 4.653749 6.361426 41 H 12.989480 5.826541 6.588507 6.077571 5.579293 42 H 11.824850 4.922307 3.592782 2.553046 6.830402 43 H 6.620033 5.153224 4.679725 5.465860 5.911402 44 H 10.869389 6.977387 4.760624 5.194779 7.101419 45 H 4.580166 6.834724 5.967487 7.173811 6.669864 46 H 4.595304 5.577345 4.452062 6.000827 3.869451 47 H 2.672695 8.950078 7.752362 9.201324 8.174464 48 H 2.673113 8.050638 6.676784 8.340934 6.120144 36 37 38 39 40 36 H 0.000000 37 H 1.769924 0.000000 38 H 4.000588 4.832007 0.000000 39 H 3.253831 4.782216 2.367195 0.000000 40 H 4.836016 6.034391 6.069250 4.946098 0.000000 41 H 4.559175 6.322398 4.747714 2.500317 4.292481 42 H 6.397078 7.185419 4.474820 5.239707 4.766858 43 H 6.812362 5.583971 6.675946 8.360584 9.359192 44 H 7.275215 8.331931 3.625120 4.580128 7.311636 45 H 7.976475 6.695590 7.485009 9.323439 11.178081 46 H 5.563855 4.994328 4.322103 5.994673 9.444583 47 H 9.718513 8.510180 8.834311 10.751736 13.275250 48 H 7.874601 7.262512 6.394488 8.051017 11.872645 41 42 43 44 45 41 H 0.000000 42 H 6.127385 0.000000 43 H 10.498410 7.708263 0.000000 44 H 5.804445 4.168855 9.266016 0.000000 45 H 11.661346 9.324833 2.252764 10.061497 0.000000 46 H 8.458375 7.923148 4.776372 7.238639 4.288490 47 H 13.198207 11.185516 4.694592 11.184855 2.453365 48 H 10.489329 10.068307 6.324875 8.746941 4.951608 46 47 48 46 H 0.000000 47 H 4.950187 0.000000 48 H 2.478838 4.297534 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2709710 0.0629845 0.0596294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.7253180414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.010807 -0.011529 -0.010545 Rot= 0.999999 0.000831 0.000160 -0.000750 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2340 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3366 1627. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77545280 A.U. after 11 cycles NFock= 11 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 0.000071578 -0.000004782 -0.000249474 2 9 -0.000593265 0.001115869 -0.000032333 3 9 -0.000757388 -0.000146379 -0.000187306 4 8 0.000603312 -0.002521829 0.000088848 5 7 -0.000609132 0.000516318 0.000146517 6 7 0.000814254 0.000490297 -0.000459461 7 7 -0.000403731 0.000273504 -0.000431886 8 7 -0.000820955 0.001504506 0.000016078 9 7 0.000129458 0.000004989 0.000011482 10 6 -0.000083125 -0.000984951 -0.000261839 11 6 -0.000088398 0.000460251 0.000297660 12 6 0.000764725 -0.000712923 -0.000700665 13 6 -0.000104924 0.000187297 -0.000211481 14 6 0.000148308 0.000418271 0.000144336 15 6 -0.000332738 -0.000054313 0.000328325 16 6 0.000197998 -0.000256916 0.000773065 17 6 0.000236508 0.000544623 0.000679708 18 6 -0.000237162 -0.000256272 -0.000487174 19 6 -0.000436145 -0.000036229 -0.000245767 20 6 -0.000525538 0.000016767 -0.000117601 21 6 0.000810352 -0.000066799 -0.001232428 22 6 -0.000209357 0.000006543 0.000242876 23 6 0.001206832 0.000246119 0.000356637 24 6 -0.000326434 0.000094071 -0.000279021 25 6 -0.000561152 -0.000900565 0.001790994 26 6 -0.000082117 -0.000035878 0.000045740 27 6 -0.000147701 -0.000339131 0.000783513 28 6 0.000198476 0.000130321 -0.000265877 29 6 0.000270542 0.000137762 -0.000226537 30 6 -0.000010848 -0.000112116 0.000330065 31 6 -0.000092483 0.000050595 -0.000157120 32 1 0.000715504 -0.000005360 -0.000581879 33 1 0.000006039 0.000016409 0.000372825 34 1 -0.000601308 -0.000346852 0.000303148 35 1 0.000081075 -0.000075032 -0.000326106 36 1 0.000113287 -0.000033633 -0.000014080 37 1 0.000094177 -0.000005497 -0.000049919 38 1 0.001026039 0.001100442 0.000195969 39 1 -0.000317881 -0.000471903 -0.000340739 40 1 0.000057503 -0.000029048 -0.000012210 41 1 0.000110392 0.000004829 0.000041747 42 1 0.000009739 0.000153242 -0.000097643 43 1 -0.000178218 0.000017305 0.000032064 44 1 -0.000045689 -0.000123839 0.000117809 45 1 0.000052084 0.000037745 -0.000087249 46 1 -0.000075429 0.000039006 -0.000117150 47 1 -0.000053061 -0.000003235 -0.000025628 48 1 -0.000024006 -0.000043599 0.000099168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521829 RMS 0.000488217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414895 RMS 0.000555145 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.12D-04 DEPred=-3.11D-04 R=-3.58D-01 Trust test=-3.58D-01 RLast= 2.84D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00219 0.00252 0.00349 0.00649 0.00672 Eigenvalues --- 0.01027 0.01105 0.01233 0.01404 0.01628 Eigenvalues --- 0.01629 0.01656 0.01691 0.01747 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02278 Eigenvalues --- 0.02302 0.02304 0.02316 0.02396 0.02450 Eigenvalues --- 0.02506 0.02558 0.02587 0.03673 0.04601 Eigenvalues --- 0.04820 0.04985 0.05420 0.05584 0.05672 Eigenvalues --- 0.05764 0.06447 0.06943 0.09253 0.12684 Eigenvalues --- 0.14718 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16936 Eigenvalues --- 0.16975 0.18118 0.18415 0.21457 0.22052 Eigenvalues --- 0.22369 0.22757 0.23338 0.23615 0.23748 Eigenvalues --- 0.23925 0.24126 0.24510 0.24638 0.24992 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26548 0.27500 0.28042 0.29059 Eigenvalues --- 0.29278 0.29877 0.31638 0.32811 0.34362 Eigenvalues --- 0.34557 0.34615 0.34684 0.34882 0.35036 Eigenvalues --- 0.35237 0.35456 0.35513 0.35523 0.35613 Eigenvalues --- 0.35626 0.35670 0.35724 0.35899 0.35946 Eigenvalues --- 0.36102 0.38320 0.40248 0.42106 0.42754 Eigenvalues --- 0.43125 0.43397 0.44095 0.45858 0.46033 Eigenvalues --- 0.47071 0.47108 0.47393 0.47712 0.47761 Eigenvalues --- 0.48090 0.48412 0.48599 0.49709 0.51747 Eigenvalues --- 0.52269 0.53197 0.55053 0.56148 0.58225 Eigenvalues --- 0.61553 0.66015 1.29647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.18093763D-04. DidBck=T Rises=T En-DIIS coefs: 0.46088 0.53912 Iteration 1 RMS(Cart)= 0.06318604 RMS(Int)= 0.00104616 Iteration 2 RMS(Cart)= 0.00189545 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30377 -0.00033 0.00148 -0.00312 -0.00164 3.30212 R2 3.24456 -0.00031 0.00154 -0.00321 -0.00167 3.24289 R3 2.56107 -0.00044 0.00143 -0.00295 -0.00152 2.55955 R4 2.53410 0.00079 -0.00217 0.00453 0.00236 2.53646 R5 2.66075 0.00008 -0.00288 0.00532 0.00245 2.66320 R6 1.84407 0.00085 -0.00008 0.00082 0.00073 1.84480 R7 2.55837 -0.00038 -0.00142 0.00234 0.00092 2.55929 R8 2.74210 0.00185 -0.00069 0.00323 0.00254 2.74464 R9 2.53331 0.00016 0.00203 -0.00357 -0.00154 2.53177 R10 2.44491 0.00060 -0.00185 0.00373 0.00189 2.44679 R11 2.60942 -0.00039 -0.00163 0.00265 0.00102 2.61045 R12 2.49357 0.00042 0.00077 -0.00112 -0.00036 2.49322 R13 2.49638 -0.00002 -0.00307 0.00558 0.00251 2.49888 R14 2.55877 -0.00086 -0.00144 0.00196 0.00052 2.55929 R15 2.18722 0.00011 -0.00057 0.00108 0.00051 2.18773 R16 2.95059 -0.00070 -0.00129 0.00129 0.00000 2.95059 R17 2.92211 0.00029 -0.00072 0.00172 0.00100 2.92312 R18 2.90075 0.00054 -0.00019 0.00111 0.00091 2.90166 R19 2.89497 0.00001 -0.00045 0.00084 0.00039 2.89536 R20 2.85045 -0.00037 -0.00123 0.00176 0.00053 2.85098 R21 2.06512 -0.00083 0.00084 -0.00252 -0.00168 2.06344 R22 2.06132 0.00007 0.00032 -0.00050 -0.00018 2.06114 R23 2.05625 0.00062 0.00061 -0.00038 0.00023 2.05647 R24 2.62914 0.00062 -0.00038 0.00125 0.00087 2.63001 R25 2.63474 -0.00001 -0.00059 0.00108 0.00049 2.63523 R26 2.05877 0.00025 -0.00004 0.00036 0.00032 2.05909 R27 2.06281 -0.00009 0.00012 -0.00033 -0.00021 2.06260 R28 2.06360 0.00003 0.00021 -0.00036 -0.00014 2.06346 R29 2.61069 0.00019 0.00001 0.00015 0.00016 2.61086 R30 2.62528 0.00018 -0.00019 0.00049 0.00030 2.62558 R31 2.04571 -0.00014 0.00017 -0.00046 -0.00029 2.04542 R32 2.57908 0.00031 0.00025 -0.00022 0.00003 2.57911 R33 2.78681 -0.00021 -0.00039 0.00048 0.00009 2.78690 R34 2.61592 -0.00033 0.00006 -0.00040 -0.00034 2.61558 R35 2.04547 -0.00003 -0.00018 0.00029 0.00011 2.04558 R36 2.61411 -0.00028 -0.00002 -0.00022 -0.00025 2.61386 R37 2.04703 -0.00008 -0.00017 0.00022 0.00005 2.04708 R38 2.04221 -0.00014 0.00010 -0.00035 -0.00025 2.04196 R39 2.03982 -0.00009 -0.00034 0.00052 0.00018 2.04000 R40 2.64411 0.00011 -0.00103 0.00198 0.00095 2.64505 R41 2.64429 -0.00053 -0.00140 0.00207 0.00067 2.64496 R42 2.04241 -0.00017 -0.00037 0.00049 0.00012 2.04253 R43 2.61379 0.00022 0.00028 -0.00032 -0.00004 2.61375 R44 2.04822 -0.00009 0.00049 -0.00100 -0.00051 2.04770 R45 2.61517 0.00028 0.00049 -0.00066 -0.00017 2.61499 R46 2.04551 0.00013 0.00067 -0.00107 -0.00041 2.04510 R47 2.64327 -0.00025 -0.00107 0.00174 0.00067 2.64393 R48 2.04815 -0.00006 0.00010 -0.00025 -0.00015 2.04800 R49 2.64105 -0.00006 -0.00067 0.00116 0.00050 2.64154 R50 2.04851 -0.00011 0.00001 -0.00014 -0.00013 2.04838 R51 2.70916 0.00011 0.00117 -0.00203 -0.00086 2.70830 A1 1.56099 -0.00008 -0.00164 0.00283 0.00119 1.56218 A2 1.88031 0.00092 0.00156 -0.00049 0.00107 1.88138 A3 2.09870 0.00212 0.00048 0.00258 0.00306 2.10175 A4 1.90736 -0.00078 -0.00099 0.00054 -0.00045 1.90691 A5 2.27651 -0.00134 0.00042 -0.00295 -0.00253 2.27398 A6 1.95894 -0.00040 0.00060 -0.00168 -0.00108 1.95786 A7 1.79811 -0.00036 -0.00239 0.00373 0.00135 1.79945 A8 1.79816 -0.00145 -0.00333 0.00343 0.00011 1.79826 A9 1.87845 -0.00241 -0.00341 -0.00089 -0.00430 1.87415 A10 1.90227 0.00162 0.00055 0.00305 0.00361 1.90588 A11 1.92565 0.00096 0.00236 0.00010 0.00247 1.92812 A12 1.92195 0.00034 0.00001 -0.00071 -0.00070 1.92125 A13 1.90571 0.00190 0.00079 0.00301 0.00380 1.90951 A14 1.92918 -0.00240 -0.00037 -0.00448 -0.00485 1.92433 A15 1.94350 -0.00006 -0.00223 0.00333 0.00112 1.94462 A16 1.97432 -0.00026 -0.00300 0.00391 0.00093 1.97525 A17 1.85222 0.00035 0.00182 -0.00067 0.00115 1.85337 A18 1.91817 -0.00001 -0.00142 0.00134 -0.00006 1.91811 A19 1.90006 0.00001 0.00400 -0.00636 -0.00236 1.89771 A20 1.87175 -0.00001 0.00137 -0.00236 -0.00099 1.87076 A21 1.94608 0.00225 0.00105 0.00250 0.00354 1.94961 A22 1.88875 0.00001 0.00286 -0.00077 0.00206 1.89082 A23 1.87970 -0.00140 -0.00139 -0.00379 -0.00517 1.87453 A24 1.89539 -0.00032 -0.00183 0.00578 0.00394 1.89933 A25 1.94500 -0.00084 -0.00166 -0.00132 -0.00297 1.94203 A26 1.90791 0.00031 0.00114 -0.00257 -0.00142 1.90649 A27 2.14200 -0.00024 0.00106 -0.00233 -0.00129 2.14072 A28 2.11076 0.00052 -0.00096 0.00258 0.00161 2.11236 A29 2.03038 -0.00028 -0.00009 -0.00017 -0.00027 2.03011 A30 1.92229 0.00031 -0.00331 0.00683 0.00352 1.92581 A31 1.93340 0.00005 0.00021 -0.00023 -0.00003 1.93338 A32 1.92037 -0.00002 0.00092 -0.00176 -0.00083 1.91954 A33 1.89984 -0.00017 0.00071 -0.00168 -0.00097 1.89887 A34 1.89700 -0.00015 0.00067 -0.00165 -0.00097 1.89603 A35 1.89019 -0.00003 0.00087 -0.00170 -0.00082 1.88936 A36 1.98172 0.00027 0.00085 -0.00108 -0.00023 1.98150 A37 2.11158 -0.00036 0.00048 -0.00149 -0.00101 2.11057 A38 2.18947 0.00009 -0.00121 0.00233 0.00112 2.19059 A39 2.07750 0.00028 0.00014 0.00017 0.00031 2.07781 A40 2.04396 -0.00026 -0.00015 -0.00017 -0.00033 2.04363 A41 2.16171 -0.00001 0.00001 0.00003 0.00004 2.16174 A42 2.13075 0.00011 -0.00019 0.00056 0.00037 2.13112 A43 2.05672 0.00041 -0.00212 0.00492 0.00280 2.05952 A44 2.09571 -0.00052 0.00229 -0.00548 -0.00319 2.09252 A45 1.99958 0.00014 -0.00037 0.00088 0.00051 2.00009 A46 2.07557 -0.00028 -0.00277 0.00460 0.00183 2.07740 A47 2.20803 0.00014 0.00313 -0.00548 -0.00234 2.20569 A48 2.04506 0.00000 0.00064 -0.00118 -0.00054 2.04452 A49 2.11296 -0.00004 0.00037 -0.00077 -0.00039 2.11257 A50 2.12517 0.00003 -0.00101 0.00194 0.00093 2.12610 A51 2.06804 0.00002 0.00099 -0.00184 -0.00086 2.06718 A52 2.12332 -0.00010 0.00061 -0.00133 -0.00072 2.12260 A53 2.09183 0.00008 -0.00160 0.00317 0.00157 2.09341 A54 1.92542 0.00134 0.00280 -0.00274 0.00006 1.92548 A55 2.14394 -0.00055 -0.00062 0.00025 -0.00037 2.14357 A56 2.21382 -0.00079 -0.00218 0.00247 0.00029 2.21411 A57 1.92352 0.00007 0.00056 -0.00096 -0.00040 1.92312 A58 2.11098 -0.00018 0.00039 -0.00112 -0.00073 2.11025 A59 2.24867 0.00012 -0.00094 0.00207 0.00113 2.24980 A60 2.06907 -0.00008 0.00040 -0.00082 -0.00042 2.06865 A61 2.08369 -0.00007 0.00095 -0.00180 -0.00086 2.08283 A62 2.13043 0.00016 -0.00135 0.00263 0.00128 2.13171 A63 2.12099 0.00034 0.00267 -0.00431 -0.00164 2.11935 A64 2.08688 -0.00022 -0.00248 0.00417 0.00169 2.08857 A65 2.07531 -0.00011 -0.00019 0.00014 -0.00005 2.07526 A66 1.99571 0.00124 0.00390 -0.00497 -0.00107 1.99464 A67 2.12742 -0.00060 -0.00138 0.00151 0.00013 2.12755 A68 2.16004 -0.00064 -0.00252 0.00346 0.00094 2.16098 A69 2.10829 0.00005 0.00024 -0.00034 -0.00010 2.10819 A70 2.10006 0.00003 -0.00073 0.00141 0.00068 2.10074 A71 2.07481 -0.00008 0.00048 -0.00106 -0.00058 2.07423 A72 2.10781 0.00012 -0.00092 0.00185 0.00094 2.10875 A73 2.07412 0.00001 -0.00214 0.00399 0.00184 2.07597 A74 2.10125 -0.00013 0.00306 -0.00584 -0.00278 2.09847 A75 2.09026 0.00001 0.00107 -0.00193 -0.00086 2.08940 A76 2.09952 -0.00001 0.00140 -0.00260 -0.00119 2.09832 A77 2.09341 0.00001 -0.00248 0.00452 0.00205 2.09546 A78 2.09058 0.00002 0.00213 -0.00386 -0.00173 2.08885 A79 2.10006 -0.00003 0.00027 -0.00055 -0.00029 2.09977 A80 2.09255 0.00001 -0.00239 0.00441 0.00202 2.09457 A81 2.09411 -0.00008 -0.00234 0.00414 0.00180 2.09591 A82 2.09351 0.00012 0.00069 -0.00107 -0.00038 2.09313 A83 2.09556 -0.00004 0.00164 -0.00306 -0.00142 2.09414 A84 3.14289 -0.00016 -0.00151 -0.00108 -0.00259 3.14030 A85 3.14079 0.00002 0.00016 0.00029 0.00045 3.14124 D1 0.00633 0.00003 -0.00002 0.00068 0.00066 0.00699 D2 3.11891 0.00003 0.00500 -0.00814 -0.00315 3.11576 D3 -0.00320 -0.00007 -0.00106 0.00038 -0.00068 -0.00388 D4 3.13190 -0.00004 -0.00054 0.00009 -0.00045 3.13146 D5 -2.81263 0.00117 0.01435 -0.00734 0.00701 -2.80562 D6 -0.72852 0.00109 0.01271 -0.00699 0.00571 -0.72281 D7 1.39279 -0.00023 0.01410 -0.01050 0.00360 1.39639 D8 3.10575 0.00010 0.00044 0.00164 0.00209 3.10784 D9 -0.00183 0.00013 0.00278 -0.00285 -0.00006 -0.00190 D10 -0.99936 -0.00037 -0.00003 0.00011 0.00008 -0.99928 D11 1.08412 0.00059 0.00018 0.00823 0.00841 1.09253 D12 -3.13835 0.00021 0.00231 0.00272 0.00503 -3.13332 D13 2.10004 -0.00037 -0.00296 0.00579 0.00283 2.10288 D14 -2.09966 0.00059 -0.00275 0.01391 0.01116 -2.08849 D15 -0.03894 0.00021 -0.00062 0.00840 0.00778 -0.03116 D16 -0.00276 -0.00017 -0.00282 0.00230 -0.00051 -0.00327 D17 -3.14002 0.00002 -0.00320 0.00586 0.00266 -3.13736 D18 -3.10574 -0.00022 -0.00017 -0.00295 -0.00310 -3.10885 D19 0.04018 -0.00004 -0.00055 0.00061 0.00006 0.04025 D20 -0.00758 0.00003 0.00110 -0.00153 -0.00043 -0.00801 D21 -3.11863 0.00004 -0.00421 0.00783 0.00362 -3.11501 D22 0.00512 -0.00009 -0.00199 0.00187 -0.00011 0.00500 D23 -3.13307 -0.00002 -0.00000 -0.00015 -0.00015 -3.13322 D24 0.00590 -0.00005 -0.00193 0.00255 0.00062 0.00652 D25 -3.14057 -0.00001 -0.00147 0.00240 0.00093 -3.13963 D26 0.00593 0.00012 0.00151 -0.00067 0.00083 0.00676 D27 -3.14021 -0.00007 0.00191 -0.00441 -0.00249 3.14048 D28 -0.00753 -0.00004 0.00032 -0.00123 -0.00092 -0.00845 D29 3.13904 -0.00008 -0.00016 -0.00108 -0.00123 3.13781 D30 -0.93466 0.00021 0.02695 -0.03057 -0.00361 -0.93827 D31 1.23581 -0.00005 0.02108 -0.02317 -0.00209 1.23371 D32 -2.99977 0.00001 0.02225 -0.02433 -0.00207 -3.00184 D33 -3.00618 -0.00051 0.02829 -0.03332 -0.00503 -3.01120 D34 -0.83571 -0.00076 0.02242 -0.02592 -0.00351 -0.83922 D35 1.21190 -0.00070 0.02359 -0.02708 -0.00349 1.20841 D36 1.15582 0.00102 0.02824 -0.02926 -0.00102 1.15480 D37 -2.95691 0.00077 0.02237 -0.02186 0.00050 -2.95640 D38 -0.90930 0.00083 0.02354 -0.02301 0.00053 -0.90877 D39 1.12639 0.00198 0.03043 0.02523 0.05566 1.18205 D40 -0.95316 0.00081 0.02743 0.02098 0.04841 -0.90475 D41 -3.05574 0.00116 0.02824 0.02121 0.04945 -3.00630 D42 -3.09993 0.00021 0.02662 0.02556 0.05218 -3.04775 D43 1.10371 -0.00096 0.02362 0.02131 0.04493 1.14863 D44 -0.99888 -0.00061 0.02443 0.02154 0.04597 -0.95292 D45 -0.99278 0.00125 0.02737 0.02595 0.05333 -0.93945 D46 -3.07233 0.00008 0.02438 0.02170 0.04607 -3.02625 D47 1.10827 0.00043 0.02518 0.02193 0.04711 1.15539 D48 3.13584 0.00029 0.04043 0.02960 0.07003 -3.07731 D49 0.00470 -0.00011 0.03996 0.01927 0.05923 0.06393 D50 1.07474 0.00151 0.04271 0.02880 0.07151 1.14625 D51 -2.05640 0.00111 0.04224 0.01847 0.06071 -1.99570 D52 -1.04207 0.00138 0.04243 0.03057 0.07300 -0.96907 D53 2.10997 0.00098 0.04196 0.02024 0.06220 2.17217 D54 1.13009 -0.00028 -0.00585 0.00524 -0.00061 1.12947 D55 -0.97269 -0.00030 -0.00471 0.00300 -0.00170 -0.97440 D56 -3.06218 -0.00029 -0.00652 0.00639 -0.00013 -3.06231 D57 -1.07169 0.00010 0.00070 -0.00331 -0.00260 -1.07429 D58 3.10871 0.00008 0.00185 -0.00554 -0.00369 3.10502 D59 1.01922 0.00010 0.00003 -0.00215 -0.00212 1.01711 D60 -3.11697 0.00012 -0.00248 0.00248 -0.00000 -3.11697 D61 1.06344 0.00010 -0.00134 0.00025 -0.00109 1.06234 D62 -1.02605 0.00011 -0.00316 0.00364 0.00048 -1.02557 D63 1.94934 0.00017 -0.00108 0.00291 0.00183 1.95118 D64 -1.22491 0.00017 0.00460 -0.00709 -0.00248 -1.22739 D65 -2.14963 -0.00011 -0.00730 0.01126 0.00396 -2.14567 D66 0.95930 -0.00010 -0.00162 0.00126 -0.00036 0.95894 D67 -0.08677 -0.00010 -0.00249 0.00303 0.00054 -0.08623 D68 3.02217 -0.00010 0.00319 -0.00697 -0.00378 3.01839 D69 -0.00182 0.00049 0.00393 -0.00073 0.00320 0.00139 D70 -3.13736 -0.00017 0.00047 -0.00593 -0.00545 3.14038 D71 3.12978 0.00088 0.00437 0.00917 0.01354 -3.13987 D72 -0.00576 0.00022 0.00092 0.00397 0.00488 -0.00088 D73 3.13713 0.00013 -0.00073 0.00554 0.00481 -3.14124 D74 -0.00007 0.00043 0.00186 0.00661 0.00849 0.00842 D75 0.00535 -0.00025 -0.00118 -0.00414 -0.00532 0.00003 D76 -3.13185 0.00005 0.00141 -0.00307 -0.00164 -3.13350 D77 -3.13344 -0.00070 -0.00361 -0.00622 -0.00983 3.13991 D78 0.00728 -0.00056 -0.00295 -0.00471 -0.00766 -0.00038 D79 0.00221 -0.00004 -0.00021 -0.00112 -0.00133 0.00088 D80 -3.14026 0.00010 0.00044 0.00040 0.00084 -3.13942 D81 -0.00153 0.00012 0.00075 0.00155 0.00230 0.00077 D82 3.14058 0.00015 0.00071 0.00196 0.00267 -3.13994 D83 3.13557 -0.00019 -0.00192 0.00047 -0.00143 3.13414 D84 -0.00550 -0.00016 -0.00197 0.00089 -0.00107 -0.00657 D85 -0.00024 0.00010 0.00193 -0.00133 0.00060 0.00036 D86 -3.13469 0.00007 0.00135 -0.00100 0.00035 -3.13434 D87 3.13764 0.00003 -0.00026 0.00091 0.00065 3.13828 D88 0.00319 -0.00000 -0.00084 0.00123 0.00040 0.00359 D89 -3.01789 -0.00005 -0.00044 -0.00043 -0.00087 -3.01876 D90 0.12488 -0.00006 -0.00040 -0.00084 -0.00124 0.12364 D91 0.12756 0.00003 0.00182 -0.00274 -0.00092 0.12664 D92 -3.01285 0.00002 0.00186 -0.00315 -0.00129 -3.01414 D93 -3.14132 -0.00000 -0.00039 0.00078 0.00039 -3.14093 D94 0.00204 -0.00011 -0.00027 -0.00177 -0.00204 -0.00001 D95 0.00115 -0.00014 -0.00106 -0.00075 -0.00180 -0.00065 D96 -3.13868 -0.00025 -0.00094 -0.00329 -0.00423 3.14028 D97 3.14103 -0.00003 0.00013 -0.00101 -0.00088 3.14014 D98 -0.00235 0.00007 0.00001 0.00155 0.00157 -0.00078 D99 -0.00108 -0.00007 0.00018 -0.00142 -0.00124 -0.00232 D100 3.13873 0.00004 0.00006 0.00114 0.00121 3.13994 D101 -3.13481 -0.00002 0.00037 -0.00097 -0.00060 -3.13541 D102 0.01474 -0.00001 0.00118 -0.00236 -0.00118 0.01356 D103 0.00561 0.00000 0.00032 -0.00055 -0.00023 0.00538 D104 -3.12803 0.00000 0.00113 -0.00194 -0.00081 -3.12884 D105 3.13602 0.00002 -0.00058 0.00136 0.00078 3.13679 D106 -0.00383 0.00001 -0.00091 0.00190 0.00099 -0.00283 D107 -0.00443 0.00000 -0.00054 0.00096 0.00042 -0.00401 D108 3.13891 -0.00000 -0.00087 0.00150 0.00063 3.13955 D109 -0.00302 -0.00000 0.00012 -0.00025 -0.00014 -0.00315 D110 -3.14079 0.00000 0.00037 -0.00058 -0.00021 -3.14100 D111 3.13073 -0.00001 -0.00069 0.00113 0.00044 3.13117 D112 -0.00704 0.00000 -0.00043 0.00079 0.00036 -0.00668 D113 0.00068 0.00000 0.00031 -0.00054 -0.00023 0.00045 D114 -3.13938 -0.00001 -0.00008 0.00001 -0.00007 -3.13946 D115 3.14050 0.00000 0.00065 -0.00109 -0.00045 3.14005 D116 0.00043 -0.00000 0.00026 -0.00054 -0.00029 0.00015 D117 -0.00082 0.00000 -0.00035 0.00067 0.00032 -0.00050 D118 -3.14122 0.00001 0.00010 0.00010 0.00020 -3.14102 D119 3.13696 -0.00000 -0.00059 0.00098 0.00039 3.13735 D120 -0.00344 0.00001 -0.00015 0.00041 0.00027 -0.00317 D121 0.00198 -0.00000 0.00013 -0.00027 -0.00014 0.00184 D122 -3.14081 -0.00001 -0.00031 0.00030 -0.00001 -3.14082 D123 -3.14113 0.00001 0.00052 -0.00082 -0.00030 -3.14143 D124 -0.00073 -0.00001 0.00008 -0.00025 -0.00017 -0.00091 Item Value Threshold Converged? Maximum Force 0.002415 0.000002 NO RMS Force 0.000555 0.000001 NO Maximum Displacement 0.388709 0.000006 NO RMS Displacement 0.063452 0.000004 NO Predicted change in Energy=-3.761132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.771757 -1.719069 2.578938 2 9 0 -3.569122 -1.053238 1.739037 3 9 0 -6.988775 -1.101861 -1.451354 4 8 0 -0.850030 0.280157 -1.254331 5 7 0 -2.155299 2.045744 0.720305 6 7 0 1.550404 -1.018643 0.246632 7 7 0 -1.856342 2.760062 -0.390801 8 7 0 -3.549102 3.728423 0.723388 9 7 0 8.649412 0.947372 -1.675527 10 6 0 -1.550493 -0.206187 -0.132298 11 6 0 -0.885118 -1.556012 0.283833 12 6 0 -1.438521 0.818792 1.020791 13 6 0 -3.024836 -0.451320 -0.484381 14 6 0 -0.813864 -2.531632 -0.895404 15 6 0 0.485823 -1.380499 0.888658 16 6 0 -3.963628 -0.861672 0.457548 17 6 0 -3.493063 -0.269464 -1.785277 18 6 0 2.663474 -0.977774 1.063723 19 6 0 -5.295607 -1.088060 0.168733 20 6 0 -4.822143 -0.484371 -2.128487 21 6 0 -3.167462 2.638529 1.367668 22 6 0 2.428172 -1.326457 2.362086 23 6 0 -5.700329 -0.890641 -1.140072 24 6 0 3.959342 -0.572657 0.487938 25 6 0 -2.721167 3.755523 -0.348040 26 6 0 5.144142 -0.652369 1.228924 27 6 0 4.014522 -0.096103 -0.826930 28 6 0 6.351327 -0.261985 0.678132 29 6 0 5.216669 0.295836 -1.389171 30 6 0 6.391801 0.215113 -0.636496 31 6 0 7.640268 0.620196 -1.212013 32 1 0 -1.525962 -1.985921 1.056363 33 1 0 -0.386683 1.064264 1.172546 34 1 0 -1.850445 0.419325 1.945458 35 1 0 -0.159389 -2.138798 -1.672976 36 1 0 -1.805185 -2.697745 -1.320869 37 1 0 -0.419799 -3.493405 -0.560693 38 1 0 -1.038637 1.234751 -1.333040 39 1 0 -2.784223 0.042127 -2.541598 40 1 0 -5.987624 -1.404937 0.938443 41 1 0 -5.177064 -0.342125 -3.142031 42 1 0 -3.580028 2.252003 2.288535 43 1 0 3.120824 -1.368263 3.189040 44 1 0 -2.748780 4.521282 -1.110343 45 1 0 5.130498 -1.028889 2.244913 46 1 0 3.099134 -0.036004 -1.401085 47 1 0 7.263257 -0.328094 1.259975 48 1 0 5.249492 0.665516 -2.407610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.471241 0.000000 3 F 8.766416 4.677070 0.000000 4 O 4.617472 4.258128 6.295473 0.000000 5 N 5.118202 3.555334 6.163278 2.953000 0.000000 6 N 2.556666 5.332731 8.706759 3.114780 4.831881 7 N 5.982380 4.691597 6.510075 2.812165 1.354320 8 N 7.196392 4.888377 6.316051 4.804883 2.184973 9 N 9.341725 12.843453 15.773475 9.532156 11.121521 10 C 3.877171 2.879975 5.667190 1.409304 2.482724 11 C 2.835371 3.094234 6.361742 2.395558 3.844023 12 C 3.708623 2.925720 6.372263 2.410939 1.452403 13 C 5.040360 2.366884 4.131712 2.420261 2.905631 14 C 3.904549 4.088689 6.362613 2.834836 5.036103 15 C 1.747407 4.156059 7.837277 3.022364 4.329320 16 C 5.259210 1.354454 3.585123 3.732130 3.433972 17 C 6.271875 3.611215 3.608932 2.751293 3.664388 18 C 2.534560 6.269530 9.975316 4.393231 5.699138 19 C 6.558976 2.334056 2.343435 4.864183 4.470625 20 C 7.414583 4.105047 2.352466 4.138397 4.650715 21 C 5.997772 3.732076 6.044819 4.219867 1.339756 22 C 1.716065 6.035758 10.162266 5.138705 5.922448 23 C 7.510341 3.585771 1.342238 4.990914 4.964937 24 C 3.980860 7.646829 11.131136 5.185832 6.655739 25 C 7.123123 5.310283 6.559265 4.049776 2.094019 26 C 4.698738 8.737385 12.433568 6.554866 7.798741 27 C 4.974885 8.062999 11.066797 4.897766 6.711791 28 C 6.071883 10.008343 13.535081 7.475820 8.814198 29 C 6.289911 9.423153 12.285369 6.068218 7.864985 30 C 6.757587 10.318521 13.469901 7.268430 8.845623 31 C 8.186569 11.711511 14.731994 8.497210 10.085592 32 H 2.769288 2.347434 6.075568 3.306251 4.094303 33 H 3.326690 3.864278 7.427285 2.592150 2.072638 34 H 3.442379 2.272642 6.344664 3.355420 2.058925 35 H 4.372868 4.944346 6.911213 2.550214 5.217455 36 H 4.775660 3.896011 5.425263 3.128043 5.175873 37 H 3.798073 4.600153 7.047283 3.860829 5.944332 38 H 5.225529 4.590850 6.393582 0.976226 2.474040 39 H 6.478170 4.487731 4.491726 2.335555 3.879438 40 H 6.962696 2.571730 2.608694 5.834610 5.161540 41 H 8.367433 5.188062 2.591888 4.761708 5.454413 42 H 5.898455 3.350625 6.070809 4.888042 2.128788 43 H 2.452225 6.852528 11.126914 6.182921 6.751857 44 H 8.058967 6.314048 7.050786 4.648991 3.135568 45 H 4.425669 8.714350 12.670615 7.051597 8.053610 46 H 4.908154 7.440482 10.144185 3.964517 6.036807 47 H 6.768607 10.867188 14.528263 8.515699 9.728080 48 H 7.113510 9.895289 12.402146 6.219544 8.155968 6 7 8 9 10 6 N 0.000000 7 N 5.127461 0.000000 8 N 6.983330 2.246013 0.000000 9 N 7.612872 10.738121 12.739419 0.000000 10 C 3.227884 2.993159 4.495308 10.380286 0.000000 11 C 2.494377 4.475143 5.934247 10.050536 1.561383 12 C 3.592932 2.436328 3.606793 10.442847 1.546847 13 C 4.667875 3.418642 4.382216 11.817921 1.535493 14 C 3.030371 5.416956 7.020706 10.112648 2.555904 15 C 1.294786 4.926155 6.512221 8.867819 2.562800 16 C 5.520297 4.275197 4.616436 12.919421 2.569202 17 C 5.488760 3.715030 4.720132 12.203788 2.551455 18 C 1.381388 6.042830 7.801296 6.858653 4.447846 19 C 6.846806 5.191306 5.153293 14.212946 3.859300 20 C 6.821730 4.726719 5.244184 13.554994 3.842635 21 C 6.073704 2.196820 1.322352 12.319073 3.599569 22 C 2.310925 6.529555 7.997809 7.757348 4.827705 23 C 7.383256 5.353996 5.425497 14.476881 4.324953 24 C 2.461730 6.760280 8.656296 5.384034 5.556733 25 C 6.433709 1.319353 1.354316 11.787197 4.136686 26 C 3.743529 7.954557 9.747790 4.825134 6.846178 27 C 2.841741 6.543312 8.616199 4.826092 5.609281 28 C 4.879302 8.811426 10.674451 3.504775 7.943468 29 C 4.224358 7.556232 9.648021 3.505742 6.901177 30 C 5.073578 8.635334 10.630813 2.590868 7.969426 31 C 6.473011 9.769289 11.773226 1.157697 9.290790 32 H 3.324954 4.972704 6.071054 10.936438 2.140320 33 H 2.991342 2.734901 4.159372 9.475031 2.161277 34 H 4.064423 3.307142 3.915229 11.119234 2.190504 35 H 2.804110 5.340641 7.187280 9.333779 2.836167 36 H 4.066500 5.536723 6.965334 11.077512 2.772261 37 H 3.264647 6.418595 7.974723 10.159426 3.502540 38 H 3.778397 1.970541 4.092644 9.698360 1.944243 39 H 5.261981 3.588044 4.983368 11.502067 2.718175 40 H 7.579558 6.015114 5.687181 15.053539 4.719282 41 H 7.563038 5.312252 5.844749 13.963699 4.714762 42 H 6.417774 3.226152 2.151850 12.921882 4.002767 43 H 3.353538 7.391246 8.748918 7.719550 5.848326 44 H 7.142488 2.101448 2.152141 11.958723 4.974076 45 H 4.100037 8.373713 10.014116 5.626562 7.138881 46 H 2.465586 5.778876 7.929902 5.643397 4.822636 47 H 5.842979 9.768769 11.560725 3.487895 8.923871 48 H 4.854342 7.677729 9.828520 3.489247 7.223345 11 12 13 14 15 11 C 0.000000 12 C 2.547363 0.000000 13 C 2.527626 2.528859 0.000000 14 C 1.532158 3.909903 3.063501 0.000000 15 C 1.508674 2.925310 3.882440 2.489412 0.000000 16 C 3.160619 3.085024 1.391743 3.813169 4.500295 17 C 3.569006 3.644100 1.394503 3.617649 4.920962 18 C 3.679007 4.478376 5.918670 4.283052 2.221486 19 C 4.436738 4.386252 2.447119 4.827246 5.833417 20 C 4.740029 4.802613 2.436081 4.666698 6.170958 21 C 4.896730 2.533969 3.605218 6.114857 5.452387 22 C 3.917872 4.620874 6.213175 4.751261 2.438571 23 C 5.065223 5.074890 2.789479 5.160451 6.528721 24 C 4.947468 5.599731 7.052580 5.341790 3.588665 25 C 5.655330 3.484720 4.219993 6.592855 6.180043 26 C 6.169420 6.748265 8.349135 6.598655 4.727144 27 C 5.231787 5.829818 7.056634 5.408309 4.128514 28 C 7.361801 7.871926 9.449853 7.679016 5.974908 29 C 6.592426 7.097391 8.324620 6.678751 5.511761 30 C 7.545690 8.026516 9.441416 7.715779 6.304970 31 C 8.925000 9.351430 10.743465 9.028101 7.720212 32 H 1.091927 2.806301 2.641120 2.148087 2.107591 33 H 2.811423 1.090710 3.464427 4.170056 2.611269 34 H 2.755869 1.088239 2.835724 4.225298 3.132785 35 H 2.166892 4.199988 3.531448 1.089622 2.748324 36 H 2.173740 4.240737 2.689551 1.091481 3.444687 37 H 2.164078 4.704671 4.005786 1.091936 2.717562 38 H 3.228964 2.423520 2.740081 3.798380 3.754924 39 H 3.760812 3.886482 2.129209 3.635451 4.948103 40 H 5.146544 5.064198 3.422269 5.603591 6.473685 41 H 5.624133 5.714326 3.421566 5.373899 7.028013 42 H 5.077633 2.871815 3.912193 6.377483 5.629020 43 H 4.952075 5.502012 7.218306 5.789463 3.497876 44 H 6.507724 4.468439 5.019443 7.316673 7.020661 45 H 6.349120 6.932850 8.619287 6.888778 4.851398 46 H 4.585154 5.214065 6.206114 4.668557 3.725585 47 H 8.297990 8.780289 10.435651 8.645294 6.868700 48 H 7.057796 7.517110 8.568001 7.019459 6.143623 16 17 18 19 20 16 C 0.000000 17 C 2.366940 0.000000 18 C 6.655781 6.820664 0.000000 19 C 1.381605 2.781621 8.010003 0.000000 20 C 2.750815 1.389399 8.152798 2.421947 0.000000 21 C 3.703189 4.301570 6.868030 4.455773 4.971275 22 C 6.685686 7.306085 1.364806 8.032708 8.569797 23 C 2.359949 2.382052 8.649712 1.384104 1.383196 24 C 7.928298 7.797293 1.474761 9.274784 9.163403 25 C 4.848833 4.343040 7.306951 5.509546 5.055769 26 C 9.142774 9.156055 2.507368 10.502485 10.517950 27 C 8.117072 7.570490 2.485405 9.415616 8.940439 28 C 10.334727 10.147929 3.776413 11.687299 11.522717 29 C 9.435468 8.737042 3.762655 10.716817 10.096190 30 C 10.468587 9.963185 4.267803 11.787373 11.334366 31 C 11.816673 11.183523 5.700960 13.121030 12.544786 32 H 2.750405 3.858838 4.309036 3.975458 4.823145 33 H 4.124922 4.491898 3.672223 5.453225 5.741811 34 H 2.884505 4.134127 4.806747 4.159098 5.122956 35 H 4.543393 3.823664 4.099518 5.556679 4.968490 36 H 3.345565 2.993519 5.349158 4.122262 3.827964 37 H 4.530072 4.619345 4.298105 5.485549 5.558137 38 H 4.019548 2.913998 4.934103 5.076668 4.231197 39 H 3.347048 1.082389 6.611803 3.863970 2.144990 40 H 2.150106 3.864037 8.662544 1.082475 3.407616 41 H 3.833970 2.163774 8.920003 3.395825 1.083270 42 H 3.632442 4.791796 7.135330 4.311936 5.342347 43 H 7.609675 8.348335 2.208761 8.946345 9.599379 44 H 5.736753 4.894971 8.016151 6.291826 5.512895 45 H 9.269615 9.549082 2.735695 10.630978 10.884769 46 H 7.349752 6.607509 2.674324 8.604814 7.967231 47 H 11.268165 11.179240 4.649580 12.629070 12.552409 48 H 9.768470 8.814406 4.630123 10.995985 10.140906 21 22 23 24 25 21 C 0.000000 22 C 6.929725 0.000000 23 C 5.015897 8.861579 0.000000 24 C 7.866192 2.534784 9.801060 0.000000 25 C 2.095355 7.725736 5.575802 8.003825 0.000000 26 C 8.940471 3.019097 11.102769 1.399702 9.153110 27 C 7.992206 3.768302 9.752317 1.399652 7.773922 28 C 9.974757 4.399994 12.204241 2.419563 9.975147 29 C 9.131376 4.947674 10.984108 2.420473 8.721389 30 C 10.063256 5.203680 12.153020 2.793168 9.780792 31 C 11.293158 6.612834 13.426069 4.226339 10.859836 32 H 4.917008 4.216039 4.842448 5.692889 6.030344 33 H 3.201423 3.879944 6.115937 4.694267 3.873612 34 H 2.644473 4.639817 5.104715 6.071410 4.141076 35 H 6.412243 4.861799 5.704726 4.907778 6.562102 36 H 6.128609 5.776322 4.297727 6.404495 6.590151 37 H 6.990625 4.620524 5.915577 5.367241 7.608447 38 H 3.714339 5.677368 5.126977 5.618050 3.186758 39 H 4.708560 7.286165 3.367196 7.418337 4.313350 40 H 4.948451 8.535722 2.160385 9.991886 6.241405 41 H 5.767164 9.439482 2.140681 9.833806 5.534305 42 H 1.080559 6.993515 5.111481 8.250027 3.154322 43 H 7.675566 1.079522 9.837789 2.938036 8.537739 44 H 3.140158 8.547201 6.164531 8.573309 1.080858 45 H 9.114584 2.721184 11.348306 2.160258 9.553149 46 H 7.354546 4.034466 8.844721 2.143913 7.025702 47 H 10.844922 5.058599 13.195880 3.401720 10.906436 48 H 9.433483 5.888786 11.132244 3.403198 8.793257 26 27 28 29 30 26 C 0.000000 27 C 2.410811 0.000000 28 C 1.383137 2.784490 0.000000 29 C 2.785458 1.383795 2.423295 0.000000 30 C 2.406028 2.405114 1.399110 1.397845 0.000000 31 C 3.715943 3.715831 2.451990 2.451617 1.433171 32 H 6.804295 6.149404 8.072589 7.526628 8.390548 33 H 5.791376 4.971415 6.885069 6.208900 7.066933 34 H 7.112398 6.507660 8.327027 7.815312 8.639607 35 H 6.225587 4.723339 7.172137 5.908467 7.037988 36 H 7.679724 6.393865 8.744005 7.633651 8.726035 37 H 6.498589 5.592472 7.604270 6.842112 7.756078 38 H 6.953535 5.249927 7.803628 6.325628 7.532347 39 H 8.806710 7.012997 9.691100 8.087442 9.373300 40 H 11.160957 10.240728 12.394508 11.569209 12.583925 41 H 11.212886 9.481850 12.145117 10.559791 11.850184 42 H 9.255771 8.537968 10.370407 9.733139 10.589716 43 H 2.906609 4.306402 4.238474 5.303000 5.276466 44 H 9.723017 8.194072 10.435049 9.021115 10.115228 45 H 1.083598 3.398780 2.129170 3.868964 3.382446 46 H 3.388055 1.082221 3.866649 2.143412 3.389589 47 H 2.144006 3.868238 1.083756 3.405259 2.156644 48 H 3.869406 2.145638 3.405305 1.083955 2.155128 31 32 33 34 35 31 C 0.000000 32 H 9.795771 0.000000 33 H 8.385419 3.258080 0.000000 34 H 10.004179 2.584760 1.776496 0.000000 35 H 8.286083 3.056171 4.290485 4.743071 0.000000 36 H 10.011851 2.497176 4.730959 4.515203 1.773428 37 H 9.072519 2.472039 4.876224 4.861789 1.771989 38 H 8.701478 4.039735 2.594624 3.474550 3.502779 39 H 10.524826 4.317583 4.537381 4.598683 3.521461 40 H 13.944356 4.500875 6.125545 4.632306 6.428560 41 H 12.997500 5.801648 6.598579 6.126070 5.528401 42 H 11.866409 4.868001 3.585192 2.543200 6.831798 43 H 6.614272 5.149994 4.720810 5.427291 5.915464 44 H 11.097798 6.966605 4.768863 5.193359 7.167856 45 H 4.579165 6.829131 5.997546 7.135865 6.675676 46 H 4.592193 5.588626 4.470469 5.992079 3.887626 47 H 2.674344 8.946520 7.776110 9.169956 8.183918 48 H 2.673446 8.058288 6.689020 8.331801 6.136762 36 37 38 39 40 36 H 0.000000 37 H 1.769247 0.000000 38 H 4.006528 4.830624 0.000000 39 H 3.155249 4.691957 2.435166 0.000000 40 H 4.926321 6.132681 6.051451 4.946358 0.000000 41 H 4.498349 6.263021 4.783885 2.496770 4.293815 42 H 6.377920 7.149465 4.539744 5.370945 4.581756 43 H 6.809726 5.577880 6.672781 8.348592 9.382450 44 H 7.283478 8.364297 3.711532 4.702401 7.057458 45 H 7.975185 6.689624 7.482249 9.311314 11.200934 46 H 5.580650 5.004275 4.329041 5.993393 9.482434 47 H 9.721761 8.506666 8.836722 10.748994 13.298452 48 H 7.890564 7.269703 6.404631 8.058978 11.906117 41 42 43 44 45 41 H 0.000000 42 H 6.226642 0.000000 43 H 10.487629 7.669332 0.000000 44 H 5.803193 4.170488 9.360753 0.000000 45 H 11.650607 9.308030 2.246184 10.205154 0.000000 46 H 8.462863 7.966145 4.779606 7.419669 4.290170 47 H 13.196190 11.193375 4.686469 11.374345 2.451504 48 H 10.500847 10.125766 6.323763 8.973415 4.952891 46 47 48 46 H 0.000000 47 H 4.950402 0.000000 48 H 2.475734 4.300429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749240 0.0623460 0.0594484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.2688789108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.004397 0.011533 0.002621 Rot= 1.000000 -0.000531 -0.000007 0.000631 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3336 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2629 2173. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77566133 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000411843 -0.000053976 0.000127949 2 9 0.000073033 -0.000389720 0.000099640 3 9 0.000101587 -0.000039728 0.000071736 4 8 -0.000027864 0.000364298 0.000434285 5 7 0.000631053 0.000810064 -0.001149529 6 7 0.000460284 0.000280371 0.000195348 7 7 0.001246974 -0.001796572 -0.001020528 8 7 -0.001024025 0.000451497 0.000793162 9 7 -0.000471182 -0.000131956 0.000170051 10 6 -0.000135672 -0.000082286 0.000295521 11 6 -0.000112727 0.000762017 -0.000625624 12 6 0.000375281 0.000009096 -0.000269934 13 6 -0.000100780 0.000402239 -0.000284166 14 6 0.000093289 0.000217548 0.000082257 15 6 0.000516224 0.000260193 -0.000045676 16 6 0.000190107 0.000089069 -0.000083835 17 6 0.000336861 -0.000200735 0.000393439 18 6 -0.000407945 -0.000087067 -0.000790135 19 6 -0.000238067 -0.000026587 -0.000283577 20 6 -0.000190401 -0.000110768 0.000180589 21 6 -0.000003043 0.001444797 -0.001546427 22 6 -0.000220681 -0.000023055 0.000229760 23 6 -0.000076634 0.000082770 -0.000047167 24 6 -0.000084806 0.000115015 -0.000396698 25 6 -0.000168867 -0.001796469 0.002496316 26 6 -0.000289736 0.000143187 -0.000444440 27 6 -0.000345710 -0.000406741 0.000916616 28 6 -0.000262502 0.000165914 -0.000570176 29 6 0.000383808 -0.000123868 0.000596261 30 6 0.000039104 -0.000022059 0.000143164 31 6 0.000955462 0.000243349 -0.000308695 32 1 -0.000569506 -0.000113831 0.000372787 33 1 0.000267218 -0.000159512 -0.000063464 34 1 0.000047624 -0.000006326 -0.000024618 35 1 0.000093127 0.000136743 -0.000028195 36 1 0.000015301 0.000004073 0.000027775 37 1 0.000140282 -0.000051926 -0.000015275 38 1 -0.000405890 -0.000452286 0.000285243 39 1 0.000170036 0.000037740 0.000025333 40 1 0.000038510 0.000028458 -0.000091630 41 1 0.000018727 -0.000003621 0.000138911 42 1 -0.000242279 0.000174982 -0.000087135 43 1 -0.000187520 0.000037389 -0.000093005 44 1 -0.000044518 -0.000092956 0.000228738 45 1 -0.000016559 -0.000053200 0.000040434 46 1 -0.000384188 -0.000087258 0.000014336 47 1 0.000094315 0.000077460 -0.000200541 48 1 0.000134737 -0.000025766 0.000110819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496316 RMS 0.000486102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105525 RMS 0.000431922 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.09D-04 DEPred=-3.76D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.5227D-01 6.6977D-01 Trust test= 5.54D-01 RLast= 2.23D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00251 0.00283 0.00351 0.00671 0.00717 Eigenvalues --- 0.00993 0.01105 0.01247 0.01421 0.01629 Eigenvalues --- 0.01629 0.01665 0.01700 0.01738 0.01805 Eigenvalues --- 0.02012 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02296 Eigenvalues --- 0.02304 0.02306 0.02316 0.02395 0.02479 Eigenvalues --- 0.02527 0.02560 0.02587 0.03751 0.04676 Eigenvalues --- 0.04817 0.05116 0.05461 0.05570 0.05670 Eigenvalues --- 0.05847 0.06441 0.06903 0.09290 0.12691 Eigenvalues --- 0.14021 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16124 0.16904 Eigenvalues --- 0.17027 0.18257 0.18806 0.21772 0.22205 Eigenvalues --- 0.22506 0.23070 0.23325 0.23631 0.23852 Eigenvalues --- 0.24099 0.24394 0.24624 0.24820 0.24992 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26111 0.27272 0.27879 0.28996 0.29265 Eigenvalues --- 0.29703 0.30935 0.32102 0.32741 0.34556 Eigenvalues --- 0.34606 0.34634 0.34759 0.34892 0.35062 Eigenvalues --- 0.35279 0.35448 0.35514 0.35522 0.35624 Eigenvalues --- 0.35667 0.35701 0.35746 0.35895 0.35986 Eigenvalues --- 0.36145 0.38908 0.40357 0.42126 0.42706 Eigenvalues --- 0.43123 0.43299 0.44114 0.45937 0.46297 Eigenvalues --- 0.47066 0.47111 0.47525 0.47713 0.47991 Eigenvalues --- 0.48117 0.48564 0.48692 0.50097 0.51948 Eigenvalues --- 0.52425 0.52855 0.55314 0.55843 0.59739 Eigenvalues --- 0.61894 0.65752 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.80858241D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.26468 0.25248 0.48285 Iteration 1 RMS(Cart)= 0.04186213 RMS(Int)= 0.00016455 Iteration 2 RMS(Cart)= 0.00049865 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30212 -0.00016 0.00254 -0.00301 -0.00048 3.30164 R2 3.24289 0.00001 0.00261 -0.00276 -0.00015 3.24275 R3 2.55955 0.00017 0.00240 -0.00244 -0.00004 2.55951 R4 2.53646 -0.00011 -0.00368 0.00390 0.00022 2.53668 R5 2.66320 -0.00082 -0.00438 0.00372 -0.00066 2.66254 R6 1.84480 -0.00039 -0.00061 0.00044 -0.00018 1.84462 R7 2.55929 -0.00165 -0.00195 0.00055 -0.00140 2.55789 R8 2.74464 -0.00080 -0.00249 0.00204 -0.00044 2.74420 R9 2.53177 0.00070 0.00295 -0.00245 0.00050 2.53227 R10 2.44679 -0.00038 -0.00304 0.00298 -0.00007 2.44672 R11 2.61045 -0.00104 -0.00221 0.00119 -0.00102 2.60943 R12 2.49322 0.00041 0.00095 -0.00060 0.00035 2.49357 R13 2.49888 -0.00167 -0.00459 0.00348 -0.00111 2.49777 R14 2.55929 -0.00035 -0.00167 0.00125 -0.00041 2.55887 R15 2.18773 -0.00052 -0.00089 0.00074 -0.00014 2.18759 R16 2.95059 -0.00157 -0.00115 -0.00188 -0.00304 2.94755 R17 2.92312 -0.00106 -0.00138 -0.00029 -0.00167 2.92144 R18 2.90166 -0.00032 -0.00085 0.00053 -0.00031 2.90135 R19 2.89536 -0.00024 -0.00069 0.00034 -0.00036 2.89500 R20 2.85098 -0.00053 -0.00149 0.00064 -0.00085 2.85013 R21 2.06344 0.00064 0.00199 -0.00141 0.00058 2.06403 R22 2.06114 0.00021 0.00042 -0.00012 0.00030 2.06144 R23 2.05647 -0.00004 0.00038 -0.00028 0.00010 2.05657 R24 2.63001 -0.00001 -0.00098 0.00116 0.00018 2.63019 R25 2.63523 -0.00060 -0.00089 0.00031 -0.00058 2.63465 R26 2.05909 0.00012 -0.00027 0.00052 0.00025 2.05934 R27 2.06260 -0.00003 0.00026 -0.00034 -0.00008 2.06253 R28 2.06346 0.00009 0.00030 -0.00017 0.00012 2.06358 R29 2.61086 0.00021 -0.00011 0.00038 0.00027 2.61112 R30 2.62558 0.00013 -0.00039 0.00057 0.00018 2.62576 R31 2.04542 0.00010 0.00037 -0.00028 0.00009 2.04551 R32 2.57911 0.00041 0.00020 0.00025 0.00045 2.57956 R33 2.78690 -0.00028 -0.00042 -0.00001 -0.00042 2.78647 R34 2.61558 -0.00027 0.00031 -0.00065 -0.00035 2.61523 R35 2.04558 -0.00010 -0.00024 0.00011 -0.00013 2.04545 R36 2.61386 -0.00021 0.00016 -0.00045 -0.00029 2.61357 R37 2.04708 -0.00014 -0.00019 -0.00001 -0.00020 2.04689 R38 2.04196 -0.00005 0.00027 -0.00039 -0.00012 2.04184 R39 2.04000 -0.00019 -0.00043 0.00017 -0.00026 2.03974 R40 2.64505 -0.00028 -0.00162 0.00142 -0.00020 2.64486 R41 2.64496 -0.00107 -0.00174 0.00058 -0.00116 2.64380 R42 2.04253 -0.00022 -0.00042 0.00010 -0.00032 2.04220 R43 2.61375 0.00033 0.00028 0.00008 0.00036 2.61411 R44 2.04770 0.00006 0.00082 -0.00080 0.00001 2.04772 R45 2.61499 0.00050 0.00057 -0.00004 0.00053 2.61552 R46 2.04510 0.00031 0.00090 -0.00048 0.00041 2.04552 R47 2.64393 -0.00066 -0.00145 0.00077 -0.00068 2.64326 R48 2.04800 -0.00003 0.00020 -0.00027 -0.00007 2.04793 R49 2.64154 -0.00032 -0.00096 0.00066 -0.00030 2.64124 R50 2.04838 -0.00011 0.00010 -0.00029 -0.00019 2.04819 R51 2.70830 0.00051 0.00168 -0.00113 0.00055 2.70886 A1 1.56218 -0.00052 -0.00234 0.00156 -0.00079 1.56139 A2 1.88138 -0.00090 0.00061 -0.00283 -0.00222 1.87916 A3 2.10175 -0.00126 -0.00182 0.00023 -0.00158 2.10017 A4 1.90691 0.00065 -0.00056 0.00149 0.00094 1.90784 A5 2.27398 0.00060 0.00224 -0.00171 0.00053 2.27451 A6 1.95786 -0.00018 0.00133 -0.00209 -0.00076 1.95710 A7 1.79945 -0.00184 -0.00313 -0.00045 -0.00358 1.79587 A8 1.79826 -0.00168 -0.00306 -0.00101 -0.00407 1.79420 A9 1.87415 0.00043 0.00010 -0.00146 -0.00136 1.87279 A10 1.90588 -0.00067 -0.00216 -0.00044 -0.00260 1.90328 A11 1.92812 -0.00014 0.00030 0.00021 0.00050 1.92863 A12 1.92125 -0.00028 0.00052 -0.00127 -0.00075 1.92050 A13 1.90951 -0.00017 -0.00208 0.00424 0.00215 1.91166 A14 1.92433 0.00081 0.00323 -0.00129 0.00194 1.92627 A15 1.94462 0.00032 -0.00282 0.00308 0.00027 1.94489 A16 1.97525 -0.00060 -0.00337 0.00039 -0.00296 1.97228 A17 1.85337 -0.00001 0.00079 -0.00004 0.00074 1.85410 A18 1.91811 0.00007 -0.00123 0.00060 -0.00060 1.91751 A19 1.89771 0.00005 0.00532 -0.00330 0.00202 1.89973 A20 1.87076 0.00018 0.00196 -0.00114 0.00082 1.87158 A21 1.94961 -0.00159 -0.00166 -0.00098 -0.00264 1.94697 A22 1.89082 0.00040 0.00105 -0.00098 0.00007 1.89089 A23 1.87453 0.00074 0.00256 -0.00080 0.00176 1.87628 A24 1.89933 0.00009 -0.00454 0.00357 -0.00097 1.89836 A25 1.94203 0.00057 0.00070 0.00078 0.00147 1.94350 A26 1.90649 -0.00019 0.00206 -0.00173 0.00034 1.90683 A27 2.14072 0.00035 0.00189 -0.00142 0.00049 2.14120 A28 2.11236 -0.00042 -0.00204 0.00151 -0.00052 2.11184 A29 2.03011 0.00007 0.00012 -0.00009 0.00003 2.03014 A30 1.92581 -0.00018 -0.00555 0.00532 -0.00023 1.92558 A31 1.93338 0.00002 0.00020 -0.00003 0.00018 1.93356 A32 1.91954 0.00006 0.00144 -0.00132 0.00012 1.91966 A33 1.89887 0.00007 0.00135 -0.00134 0.00001 1.89888 A34 1.89603 0.00002 0.00132 -0.00164 -0.00032 1.89571 A35 1.88936 0.00002 0.00139 -0.00115 0.00024 1.88961 A36 1.98150 0.00058 0.00093 0.00019 0.00113 1.98263 A37 2.11057 -0.00028 0.00117 -0.00185 -0.00067 2.10990 A38 2.19059 -0.00029 -0.00191 0.00153 -0.00036 2.19023 A39 2.07781 0.00013 -0.00010 0.00044 0.00035 2.07815 A40 2.04363 -0.00001 0.00011 -0.00027 -0.00015 2.04348 A41 2.16174 -0.00012 -0.00002 -0.00017 -0.00019 2.16155 A42 2.13112 -0.00000 -0.00044 0.00047 0.00003 2.13114 A43 2.05952 -0.00014 -0.00396 0.00398 0.00003 2.05955 A44 2.09252 0.00015 0.00440 -0.00446 -0.00006 2.09246 A45 2.00009 0.00004 -0.00071 0.00084 0.00013 2.00022 A46 2.07740 -0.00077 -0.00383 0.00242 -0.00141 2.07600 A47 2.20569 0.00073 0.00453 -0.00326 0.00126 2.20696 A48 2.04452 0.00005 0.00097 -0.00087 0.00010 2.04462 A49 2.11257 0.00001 0.00062 -0.00065 -0.00002 2.11254 A50 2.12610 -0.00006 -0.00159 0.00151 -0.00007 2.12603 A51 2.06718 0.00010 0.00151 -0.00143 0.00009 2.06727 A52 2.12260 -0.00003 0.00107 -0.00119 -0.00012 2.12248 A53 2.09341 -0.00007 -0.00259 0.00262 0.00003 2.09344 A54 1.92548 0.00076 0.00246 -0.00053 0.00193 1.92741 A55 2.14357 -0.00008 -0.00028 0.00024 -0.00005 2.14352 A56 2.21411 -0.00068 -0.00216 0.00026 -0.00190 2.21221 A57 1.92312 0.00009 0.00079 -0.00050 0.00029 1.92341 A58 2.11025 -0.00012 0.00088 -0.00141 -0.00052 2.10972 A59 2.24980 0.00003 -0.00168 0.00191 0.00023 2.25003 A60 2.06865 -0.00002 0.00067 -0.00077 -0.00010 2.06855 A61 2.08283 0.00012 0.00148 -0.00132 0.00015 2.08298 A62 2.13171 -0.00010 -0.00215 0.00209 -0.00006 2.13165 A63 2.11935 0.00082 0.00360 -0.00203 0.00157 2.12092 A64 2.08857 -0.00066 -0.00347 0.00229 -0.00117 2.08740 A65 2.07526 -0.00016 -0.00013 -0.00026 -0.00039 2.07487 A66 1.99464 0.00211 0.00428 0.00050 0.00478 1.99941 A67 2.12755 -0.00095 -0.00133 -0.00078 -0.00211 2.12544 A68 2.16098 -0.00115 -0.00295 0.00029 -0.00266 2.15833 A69 2.10819 0.00013 0.00029 -0.00003 0.00026 2.10845 A70 2.10074 -0.00009 -0.00115 0.00104 -0.00012 2.10063 A71 2.07423 -0.00004 0.00085 -0.00100 -0.00015 2.07408 A72 2.10875 -0.00004 -0.00151 0.00149 -0.00002 2.10873 A73 2.07597 -0.00023 -0.00328 0.00278 -0.00050 2.07547 A74 2.09847 0.00027 0.00479 -0.00427 0.00052 2.09898 A75 2.08940 0.00021 0.00159 -0.00121 0.00038 2.08978 A76 2.09832 0.00013 0.00213 -0.00176 0.00038 2.09870 A77 2.09546 -0.00034 -0.00372 0.00297 -0.00076 2.09470 A78 2.08885 0.00041 0.00318 -0.00246 0.00072 2.08956 A79 2.09977 -0.00006 0.00045 -0.00049 -0.00004 2.09973 A80 2.09457 -0.00035 -0.00363 0.00295 -0.00068 2.09389 A81 2.09591 -0.00055 -0.00342 0.00247 -0.00094 2.09497 A82 2.09313 0.00020 0.00090 -0.00050 0.00040 2.09353 A83 2.09414 0.00034 0.00252 -0.00198 0.00054 2.09468 A84 3.14030 0.00009 0.00055 0.00127 0.00182 3.14213 A85 3.14124 -0.00000 -0.00019 0.00023 0.00004 3.14128 D1 0.00699 -0.00000 -0.00051 0.00021 -0.00030 0.00669 D2 3.11576 0.00009 0.00679 -0.00371 0.00306 3.11882 D3 -0.00388 -0.00004 -0.00045 -0.00064 -0.00109 -0.00497 D4 3.13146 -0.00003 -0.00016 -0.00074 -0.00089 3.13056 D5 -2.80562 -0.00000 0.00769 -0.00691 0.00079 -2.80483 D6 -0.72281 -0.00046 0.00718 -0.00951 -0.00233 -0.72514 D7 1.39639 0.00002 0.00998 -0.01127 -0.00129 1.39511 D8 3.10784 0.00010 -0.00114 0.00291 0.00177 3.10961 D9 -0.00190 0.00020 0.00254 0.00236 0.00490 0.00300 D10 -0.99928 0.00044 -0.00009 0.00942 0.00933 -0.98996 D11 1.09253 -0.00016 -0.00602 0.01260 0.00658 1.09911 D12 -3.13332 0.00022 -0.00163 0.00960 0.00797 -3.12536 D13 2.10288 0.00029 -0.00474 0.01018 0.00545 2.10833 D14 -2.08849 -0.00030 -0.01067 0.01336 0.00270 -2.08580 D15 -0.03116 0.00008 -0.00628 0.01037 0.00409 -0.02707 D16 -0.00327 -0.00017 -0.00215 -0.00219 -0.00434 -0.00761 D17 -3.13736 -0.00016 -0.00482 0.00174 -0.00308 -3.14044 D18 -3.10885 -0.00000 0.00213 -0.00288 -0.00075 -3.10959 D19 0.04025 0.00001 -0.00054 0.00105 0.00052 0.04076 D20 -0.00801 0.00004 0.00130 0.00030 0.00160 -0.00641 D21 -3.11501 -0.00005 -0.00644 0.00451 -0.00194 -3.11694 D22 0.00500 -0.00008 -0.00169 -0.00082 -0.00252 0.00248 D23 -3.13322 -0.00001 0.00011 -0.00044 -0.00032 -3.13354 D24 0.00652 -0.00017 -0.00219 -0.00182 -0.00401 0.00251 D25 -3.13963 -0.00008 -0.00200 0.00046 -0.00153 -3.14117 D26 0.00676 0.00005 0.00074 0.00099 0.00173 0.00849 D27 3.14048 0.00004 0.00354 -0.00313 0.00041 3.14089 D28 -0.00845 0.00008 0.00096 0.00057 0.00154 -0.00691 D29 3.13781 -0.00002 0.00077 -0.00176 -0.00099 3.13682 D30 -0.93827 0.00004 0.02679 0.00414 0.03094 -0.90733 D31 1.23371 -0.00007 0.02042 0.00767 0.02808 1.26179 D32 -3.00184 -0.00019 0.02145 0.00646 0.02792 -2.97393 D33 -3.01120 0.00074 0.02903 0.00624 0.03527 -2.97593 D34 -0.83922 0.00063 0.02266 0.00976 0.03242 -0.80680 D35 1.20841 0.00051 0.02369 0.00856 0.03225 1.24066 D36 1.15480 0.00002 0.02604 0.00592 0.03196 1.18676 D37 -2.95640 -0.00009 0.01966 0.00945 0.02910 -2.92730 D38 -0.90877 -0.00021 0.02070 0.00824 0.02894 -0.87983 D39 1.18205 -0.00044 -0.01368 -0.00528 -0.01896 1.16309 D40 -0.90475 -0.00001 -0.01103 -0.00578 -0.01680 -0.92155 D41 -3.00630 -0.00019 -0.01107 -0.00644 -0.01751 -3.02381 D42 -3.04775 -0.00047 -0.01453 -0.00806 -0.02259 -3.07034 D43 1.14863 -0.00004 -0.01188 -0.00856 -0.02043 1.12820 D44 -0.95292 -0.00022 -0.01192 -0.00922 -0.02114 -0.97406 D45 -0.93945 -0.00034 -0.01470 -0.00443 -0.01914 -0.95858 D46 -3.02625 0.00009 -0.01205 -0.00493 -0.01698 -3.04323 D47 1.15539 -0.00009 -0.01209 -0.00559 -0.01769 1.13770 D48 -3.07731 -0.00004 -0.01529 0.00826 -0.00703 -3.08434 D49 0.06393 0.00012 -0.00777 0.00309 -0.00468 0.05926 D50 1.14625 -0.00038 -0.01432 0.00733 -0.00699 1.13926 D51 -1.99570 -0.00022 -0.00681 0.00217 -0.00463 -2.00033 D52 -0.96907 -0.00044 -0.01568 0.00699 -0.00869 -0.97776 D53 2.17217 -0.00028 -0.00816 0.00183 -0.00633 2.16584 D54 1.12947 -0.00025 -0.00479 -0.00152 -0.00632 1.12316 D55 -0.97440 -0.00023 -0.00296 -0.00333 -0.00629 -0.98069 D56 -3.06231 -0.00031 -0.00575 -0.00104 -0.00679 -3.06910 D57 -1.07429 0.00024 0.00254 -0.00475 -0.00221 -1.07650 D58 3.10502 0.00026 0.00437 -0.00656 -0.00219 3.10283 D59 1.01711 0.00019 0.00158 -0.00426 -0.00268 1.01442 D60 -3.11697 -0.00004 -0.00222 -0.00181 -0.00403 -3.12100 D61 1.06234 -0.00002 -0.00040 -0.00361 -0.00401 1.05834 D62 -1.02557 -0.00010 -0.00318 -0.00132 -0.00450 -1.03007 D63 1.95118 -0.00018 -0.00232 -0.00154 -0.00386 1.94732 D64 -1.22739 -0.00007 0.00594 -0.00599 -0.00004 -1.22744 D65 -2.14567 -0.00015 -0.00944 0.00328 -0.00617 -2.15184 D66 0.95894 -0.00004 -0.00118 -0.00117 -0.00236 0.95659 D67 -0.08623 0.00005 -0.00262 -0.00098 -0.00361 -0.08984 D68 3.01839 0.00017 0.00564 -0.00544 0.00020 3.01859 D69 0.00139 -0.00014 0.00116 -0.00167 -0.00052 0.00087 D70 3.14038 0.00007 0.00443 -0.00341 0.00101 3.14139 D71 -3.13987 -0.00030 -0.00604 0.00327 -0.00277 3.14054 D72 -0.00088 -0.00009 -0.00277 0.00153 -0.00124 -0.00212 D73 -3.14124 -0.00004 -0.00419 0.00360 -0.00061 3.14134 D74 0.00842 -0.00008 -0.00458 0.00430 -0.00028 0.00814 D75 0.00003 0.00011 0.00286 -0.00125 0.00160 0.00163 D76 -3.13350 0.00007 0.00247 -0.00055 0.00193 -3.13157 D77 3.13991 0.00021 0.00399 -0.00241 0.00158 3.14149 D78 -0.00038 0.00017 0.00299 -0.00183 0.00116 0.00078 D79 0.00088 0.00001 0.00079 -0.00071 0.00008 0.00095 D80 -3.13942 -0.00004 -0.00022 -0.00012 -0.00034 -3.13976 D81 0.00077 -0.00005 -0.00102 0.00021 -0.00081 -0.00004 D82 -3.13994 -0.00004 -0.00133 0.00103 -0.00030 -3.14024 D83 3.13414 -0.00001 -0.00067 -0.00047 -0.00114 3.13300 D84 -0.00657 0.00000 -0.00098 0.00035 -0.00062 -0.00719 D85 0.00036 0.00007 0.00128 0.00095 0.00224 0.00259 D86 -3.13434 0.00007 0.00095 0.00107 0.00203 -3.13231 D87 3.13828 -0.00000 -0.00071 0.00054 -0.00016 3.13812 D88 0.00359 -0.00001 -0.00104 0.00067 -0.00037 0.00322 D89 -3.01876 -0.00005 0.00024 -0.00219 -0.00195 -3.02071 D90 0.12364 -0.00006 0.00055 -0.00286 -0.00231 0.12133 D91 0.12664 0.00003 0.00231 -0.00177 0.00054 0.12718 D92 -3.01414 0.00002 0.00262 -0.00244 0.00018 -3.01396 D93 -3.14093 -0.00003 -0.00064 0.00004 -0.00059 -3.14153 D94 -0.00001 0.00006 0.00126 -0.00045 0.00080 0.00080 D95 -0.00065 0.00002 0.00038 -0.00055 -0.00017 -0.00082 D96 3.14028 0.00010 0.00227 -0.00104 0.00123 3.14151 D97 3.14014 0.00005 0.00077 0.00019 0.00096 3.14110 D98 -0.00078 -0.00003 -0.00114 0.00069 -0.00045 -0.00123 D99 -0.00232 0.00004 0.00107 -0.00062 0.00045 -0.00187 D100 3.13994 -0.00005 -0.00084 -0.00012 -0.00096 3.13898 D101 -3.13541 -0.00000 0.00077 -0.00097 -0.00020 -3.13561 D102 0.01356 0.00001 0.00192 -0.00185 0.00007 0.01363 D103 0.00538 0.00001 0.00046 -0.00030 0.00016 0.00554 D104 -3.12884 0.00002 0.00161 -0.00119 0.00042 -3.12841 D105 3.13679 -0.00000 -0.00109 0.00122 0.00013 3.13693 D106 -0.00283 -0.00001 -0.00155 0.00155 0.00001 -0.00283 D107 -0.00401 -0.00001 -0.00079 0.00057 -0.00022 -0.00423 D108 3.13955 -0.00002 -0.00124 0.00090 -0.00034 3.13920 D109 -0.00315 0.00000 0.00020 -0.00023 -0.00002 -0.00318 D110 -3.14100 0.00001 0.00049 -0.00031 0.00018 -3.14082 D111 3.13117 -0.00001 -0.00094 0.00066 -0.00028 3.13089 D112 -0.00668 -0.00001 -0.00065 0.00057 -0.00008 -0.00676 D113 0.00045 0.00001 0.00045 -0.00031 0.00014 0.00058 D114 -3.13946 -0.00001 -0.00002 -0.00016 -0.00017 -3.13963 D115 3.14005 0.00001 0.00091 -0.00064 0.00026 3.14031 D116 0.00015 0.00000 0.00044 -0.00048 -0.00004 0.00010 D117 -0.00050 -0.00000 -0.00055 0.00049 -0.00006 -0.00056 D118 -3.14102 0.00001 -0.00006 0.00041 0.00036 -3.14067 D119 3.13735 -0.00001 -0.00082 0.00056 -0.00026 3.13709 D120 -0.00317 0.00000 -0.00033 0.00049 0.00016 -0.00301 D121 0.00184 0.00000 0.00022 -0.00022 0.00001 0.00185 D122 -3.14082 -0.00002 -0.00027 -0.00014 -0.00041 -3.14123 D123 -3.14143 0.00001 0.00069 -0.00038 0.00031 -3.14112 D124 -0.00091 -0.00000 0.00020 -0.00031 -0.00011 -0.00102 Item Value Threshold Converged? Maximum Force 0.002106 0.000002 NO RMS Force 0.000432 0.000001 NO Maximum Displacement 0.163399 0.000006 NO RMS Displacement 0.041888 0.000004 NO Predicted change in Energy=-9.096582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748253 -1.748740 2.559046 2 9 0 -3.545660 -1.075340 1.752325 3 9 0 -7.022817 -1.089845 -1.375451 4 8 0 -0.873232 0.254499 -1.285784 5 7 0 -2.106586 2.039675 0.691965 6 7 0 1.540663 -1.025859 0.237522 7 7 0 -1.804705 2.733348 -0.430471 8 7 0 -3.462635 3.754461 0.695843 9 7 0 8.633539 1.002371 -1.631454 10 6 0 -1.557188 -0.226307 -0.151681 11 6 0 -0.891253 -1.577326 0.253510 12 6 0 -1.414783 0.799613 0.996015 13 6 0 -3.039039 -0.461761 -0.477120 14 6 0 -0.805028 -2.538094 -0.936626 15 6 0 0.474173 -1.400133 0.869105 16 6 0 -3.962467 -0.873091 0.479590 17 6 0 -3.529567 -0.272137 -1.768322 18 6 0 2.646745 -0.984646 1.063130 19 6 0 -5.300611 -1.091832 0.213604 20 6 0 -4.865810 -0.478746 -2.088416 21 6 0 -3.098697 2.661386 1.343762 22 6 0 2.403341 -1.342862 2.357649 23 6 0 -5.727985 -0.885464 -1.086397 24 6 0 3.943269 -0.566443 0.498871 25 6 0 -2.644991 3.749664 -0.383514 26 6 0 5.124572 -0.641140 1.245743 27 6 0 4.002313 -0.082203 -0.812360 28 6 0 6.331923 -0.238158 0.703983 29 6 0 5.204842 0.322403 -1.365425 30 6 0 6.376583 0.246806 -0.607247 31 6 0 7.625381 0.664578 -1.173632 32 1 0 -1.535700 -2.018460 1.017101 33 1 0 -0.356474 1.022852 1.137916 34 1 0 -1.827989 0.413808 1.925956 35 1 0 -0.149664 -2.130121 -1.705795 36 1 0 -1.792399 -2.707855 -1.369666 37 1 0 -0.403922 -3.500258 -0.611321 38 1 0 -1.058834 1.209888 -1.360733 39 1 0 -2.832783 0.038633 -2.536165 40 1 0 -5.979982 -1.410111 0.993832 41 1 0 -5.238067 -0.330179 -3.094697 42 1 0 -3.510521 2.292869 2.272240 43 1 0 3.089272 -1.384893 3.189997 44 1 0 -2.663553 4.508786 -1.152458 45 1 0 5.108347 -1.023870 2.259379 46 1 0 3.089387 -0.026298 -1.391255 47 1 0 7.241265 -0.300585 1.290198 48 1 0 5.240672 0.697938 -2.381513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.420628 0.000000 3 F 8.735213 4.676945 0.000000 4 O 4.628704 4.259161 6.295451 0.000000 5 N 5.097861 3.591464 6.183642 2.935900 0.000000 6 N 2.557332 5.307331 8.714297 3.128365 4.786068 7 N 5.961873 4.722459 6.537467 2.782785 1.353579 8 N 7.175537 4.944696 6.358652 4.783470 2.186178 9 N 9.343802 12.810141 15.797607 9.542405 11.037416 10 C 3.870518 2.880993 5.667135 1.408956 2.479567 11 C 2.834230 3.089387 6.362958 2.392767 3.840830 12 C 3.689973 2.937361 6.375261 2.407702 1.452168 13 C 5.021773 2.367186 4.131825 2.420265 2.914345 14 C 3.905827 4.108670 6.399289 2.815163 5.030143 15 C 1.747154 4.128513 7.831933 3.032631 4.303949 16 C 5.223197 1.354433 3.585233 3.732476 3.460290 17 C 6.261487 3.611143 3.609126 2.750692 3.663655 18 C 2.534931 6.231299 9.972872 4.409434 5.646099 19 C 6.520842 2.334050 2.343308 4.864407 4.498551 20 C 7.397939 4.104876 2.352539 4.137940 4.656853 21 C 5.977052 3.785474 6.071620 4.202417 1.340018 22 C 1.715988 5.985699 10.141623 5.153843 5.878392 23 C 7.481722 3.585657 1.342354 4.990782 4.983327 24 C 3.981241 7.610137 11.137419 5.201694 6.590136 25 C 7.099664 5.352913 6.600769 4.021120 2.090598 26 C 4.701459 8.695865 12.435074 6.571487 7.731952 27 C 4.973192 8.033419 11.085391 4.910034 6.639578 28 C 6.074578 9.968277 13.542471 7.491071 8.740544 29 C 6.289061 9.393899 12.308948 6.078975 7.787096 30 C 6.759121 10.284287 13.487798 7.281503 8.767353 31 C 8.188521 11.678214 14.754269 8.509240 10.004125 32 H 2.768896 2.338796 6.057647 3.302799 4.110971 33 H 3.304808 3.866628 7.431059 2.594557 2.072605 34 H 3.422637 2.279935 6.336127 3.354432 2.060047 35 H 4.374995 4.960236 6.959277 2.527127 5.192880 36 H 4.775939 3.935208 5.474967 3.102812 5.185371 37 H 3.800862 4.619261 7.085461 3.843612 5.940411 38 H 5.232945 4.593223 6.392033 0.976132 2.449470 39 H 6.479174 4.487791 4.491893 2.334500 3.866827 40 H 6.916192 2.571635 2.608367 5.834936 5.195704 41 H 8.355427 5.187786 2.591956 4.760861 5.455382 42 H 5.878267 3.408281 6.089715 4.875426 2.128945 43 H 2.451704 6.795958 11.098861 6.198520 6.705577 44 H 8.035690 6.355968 7.099125 4.617573 3.131871 45 H 4.430085 8.669001 12.664181 7.069773 7.993581 46 H 4.904345 7.416632 10.167992 3.973955 5.967092 47 H 6.772469 10.824581 14.532469 8.531639 9.654896 48 H 7.111764 9.870803 12.433885 6.227124 8.076430 6 7 8 9 10 6 N 0.000000 7 N 5.076351 0.000000 8 N 6.935020 2.249441 0.000000 9 N 7.610235 10.648736 12.621717 0.000000 10 C 3.222956 2.983043 4.493945 10.370645 0.000000 11 C 2.493710 4.459163 5.935960 10.046372 1.559777 12 C 3.555604 2.434385 3.607621 10.388141 1.545961 13 C 4.669324 3.425562 4.396794 11.820543 1.535328 14 C 3.027828 5.389216 7.023111 10.104663 2.554651 15 C 1.294751 4.895697 6.488321 8.865668 2.558574 16 C 5.510570 4.300063 4.659488 12.908650 2.569475 17 C 5.504429 3.714557 4.721237 12.230464 2.550668 18 C 1.380849 5.989134 7.740708 6.859353 4.441159 19 C 6.841634 5.221895 5.205503 14.210927 3.859506 20 C 6.837560 4.736739 5.257475 13.588044 3.842089 21 C 6.028532 2.197156 1.321765 12.216775 3.598801 22 C 2.310767 6.488201 7.946947 7.760698 4.819670 23 C 7.389568 5.377561 5.462334 14.495323 4.324781 24 C 2.460058 6.692646 8.576504 5.384987 5.549229 25 C 6.380518 1.319540 1.354096 11.675197 4.128609 26 C 3.742849 7.887442 9.662495 4.826203 6.838918 27 C 2.837685 6.464876 8.527608 4.826538 5.600474 28 C 4.877933 8.736221 10.577071 3.505797 7.935387 29 C 4.220599 7.471316 9.547409 3.505579 6.891974 30 C 5.071433 8.552638 10.526723 2.591086 7.960910 31 C 6.470913 9.682904 11.661321 1.157622 9.282113 32 H 3.325208 4.974686 6.094497 10.934060 2.139702 33 H 2.933778 2.735509 4.159970 9.406921 2.159901 34 H 4.033766 3.306592 3.917296 11.065493 2.190812 35 H 2.802335 5.293292 7.167423 9.325378 2.832120 36 H 4.064661 5.521677 6.986955 11.069529 2.774327 37 H 3.259540 6.391615 7.980937 10.148401 3.501435 38 H 3.782905 1.934591 4.059879 9.698373 1.942374 39 H 5.287108 3.571047 4.964873 11.542263 2.717185 40 H 7.568339 6.052258 5.753142 15.042180 4.719608 41 H 7.585435 5.317073 5.848473 14.012074 4.713916 42 H 6.377185 3.226217 2.150249 12.821170 4.004642 43 H 3.353237 7.349742 8.692597 7.725562 5.839411 44 H 7.088002 2.100254 2.150292 11.838440 4.964544 45 H 4.100765 8.315183 9.936740 5.627718 7.132928 46 H 2.459794 5.700078 7.847236 5.643888 4.813232 47 H 5.842175 9.695103 11.461681 3.488864 8.916126 48 H 4.849833 7.588596 9.724196 3.488096 7.213686 11 12 13 14 15 11 C 0.000000 12 C 2.544648 0.000000 13 C 2.528100 2.529703 0.000000 14 C 1.531971 3.904765 3.084333 0.000000 15 C 1.508225 2.902265 3.877566 2.488368 0.000000 16 C 3.159021 3.091169 1.391836 3.840225 4.484782 17 C 3.570998 3.641774 1.394194 3.639972 4.925275 18 C 3.677524 4.436676 5.913874 4.281000 2.220437 19 C 4.436185 4.391968 2.447202 4.860553 5.820040 20 C 4.742215 4.801823 2.435910 4.696540 6.173435 21 C 4.901850 2.534303 3.615690 6.123371 5.430159 22 C 3.916213 4.585010 6.199335 4.751259 2.437362 23 C 5.066360 5.077365 2.789476 5.195106 6.523468 24 C 4.945169 5.551755 7.050967 5.338013 3.587024 25 C 5.644309 3.481281 4.230855 6.574748 6.149687 26 C 6.168559 6.700843 8.345356 6.597069 4.726959 27 C 5.226707 5.778645 7.059538 5.399756 4.124565 28 C 7.360066 7.821362 9.447747 7.675766 5.974169 29 C 6.587283 7.044400 8.328600 6.669697 5.508129 30 C 7.542533 7.973796 9.443142 7.709715 6.303211 31 C 8.921655 9.297858 10.746330 9.021368 7.718522 32 H 1.092237 2.820744 2.629835 2.149639 2.108037 33 H 2.798051 1.090866 3.465338 4.145511 2.575478 34 H 2.763904 1.088290 2.829848 4.237281 3.115648 35 H 2.166660 4.181344 3.555496 1.089755 2.748120 36 H 2.173674 4.247513 2.719501 1.091441 3.443774 37 H 2.164046 4.700453 4.024216 1.092002 2.715371 38 H 3.225280 2.418530 2.737954 3.780431 3.759587 39 H 3.763396 3.881508 2.128990 3.648266 4.960027 40 H 5.145017 5.071876 3.422312 5.637301 6.455368 41 H 5.626780 5.712079 3.421220 5.402221 7.034643 42 H 5.090604 2.872400 3.920365 6.399587 5.611135 43 H 4.950208 5.465541 7.201119 5.790031 3.496500 44 H 6.492962 4.464675 5.030249 7.291037 6.989089 45 H 6.350199 6.890022 8.613030 6.890234 4.852834 46 H 4.577821 5.164178 6.211511 4.656424 3.719677 47 H 8.297147 8.730644 10.432355 8.643380 6.868760 48 H 7.051289 7.464121 8.574684 7.007859 6.139049 16 17 18 19 20 16 C 0.000000 17 C 2.366782 0.000000 18 C 6.635861 6.831663 0.000000 19 C 1.381747 2.781462 7.993350 0.000000 20 C 2.750670 1.389494 8.162515 2.421615 0.000000 21 C 3.739708 4.298404 6.810463 4.495812 4.976240 22 C 6.653669 7.305442 1.365043 8.000676 8.564739 23 C 2.359983 2.382066 8.646757 1.383921 1.383043 24 C 7.911705 7.814734 1.474537 9.263193 9.181592 25 C 4.883703 4.344543 7.246306 5.554183 5.071310 26 C 9.122230 9.171416 2.508181 10.485842 10.533315 27 C 8.107550 7.594679 2.483835 9.413625 8.968231 28 C 10.316393 10.166732 3.777138 11.674120 11.543163 29 C 9.427240 8.763887 3.761665 10.717180 10.128307 30 C 10.456163 9.987453 4.268294 11.782301 11.362733 31 C 11.805753 11.209993 5.701742 13.118333 12.576720 32 H 2.736784 3.844962 4.308565 3.959646 4.806723 33 H 4.126885 4.493522 3.613165 5.456256 5.744400 34 H 2.881681 4.124752 4.766905 4.154299 5.112748 35 H 4.570941 3.857429 4.098653 5.594139 5.011534 36 H 3.390472 3.018178 5.347330 4.174425 3.864115 37 H 4.555803 4.639943 4.294026 5.518930 5.587467 38 H 4.019537 2.909819 4.941903 5.076330 4.227775 39 H 3.346969 1.082436 6.635303 3.863852 2.145078 40 H 2.150163 3.863808 8.637490 1.082406 3.407208 41 H 3.833723 2.163703 8.937903 3.395421 1.083166 42 H 3.666218 4.785997 7.079263 4.347253 5.341721 43 H 7.572006 8.344590 2.208979 8.907016 9.589894 44 H 5.771945 4.897601 7.955243 6.339331 5.531856 45 H 9.245002 9.560389 2.737158 10.608309 10.894232 46 H 7.344779 6.634242 2.671773 8.608310 7.998495 47 H 11.247598 11.196704 4.650711 12.612842 12.570921 48 H 9.764825 8.845006 4.628727 11.002570 10.178972 21 22 23 24 25 21 C 0.000000 22 C 6.879999 0.000000 23 C 5.039739 8.842462 0.000000 24 C 7.792433 2.535599 9.805510 0.000000 25 C 2.091335 7.676813 5.610999 7.925438 0.000000 26 C 8.862191 3.022226 11.102998 1.399597 9.071921 27 C 7.912046 3.767616 9.767242 1.399036 7.684645 28 C 9.887025 4.403265 12.209253 2.419816 9.882832 29 C 9.042085 4.948009 11.002887 2.420168 8.621494 30 C 9.970835 5.206180 12.166848 2.793902 9.680335 31 C 11.195104 6.615849 13.443312 4.227366 10.752795 32 H 4.944757 4.215394 4.825312 5.691750 6.038502 33 H 3.201086 3.834179 6.119017 4.628394 3.871378 34 H 2.646744 4.601782 5.096307 6.025353 4.138730 35 H 6.399620 4.863043 5.748956 4.904870 6.522803 36 H 6.156123 5.775839 4.346285 6.401169 6.587789 37 H 7.003572 4.620592 5.950504 5.360772 7.591816 38 H 3.685401 5.685908 5.125109 5.624457 3.149813 39 H 4.690775 7.298968 3.367192 7.449325 4.294289 40 H 5.000134 8.493799 2.160118 9.971343 6.296231 41 H 5.764224 9.441648 2.140475 9.862377 5.542533 42 H 1.080498 6.942593 5.128294 8.177988 3.150305 43 H 7.620493 1.079384 9.812288 2.939614 8.486191 44 H 3.135817 8.499179 6.204276 8.493229 1.080687 45 H 9.042954 2.725522 11.341934 2.160100 9.480810 46 H 7.279859 4.032156 8.864376 2.143233 6.939491 47 H 10.755973 5.062737 13.198172 3.402007 10.814060 48 H 9.342262 5.888545 11.157774 3.402723 8.688424 26 27 28 29 30 26 C 0.000000 27 C 2.409910 0.000000 28 C 1.383328 2.784009 0.000000 29 C 2.784430 1.384075 2.422186 0.000000 30 C 2.406148 2.405718 1.398752 1.397685 0.000000 31 C 3.716492 3.716829 2.452223 2.452116 1.433464 32 H 6.805036 6.145373 8.072609 7.522697 8.388931 33 H 5.729080 4.901402 6.820051 6.138859 6.998707 34 H 7.064963 6.460404 8.276620 7.765453 8.588364 35 H 6.224645 4.714987 7.169207 5.899277 7.031962 36 H 7.678292 6.386182 8.740940 7.625212 8.720296 37 H 6.495190 5.580181 7.598877 6.829323 7.746984 38 H 6.960929 5.252182 7.809172 6.326238 7.535296 39 H 8.836539 7.050152 9.724557 8.127397 9.411508 40 H 11.133997 10.230927 12.370954 11.561487 12.569548 41 H 11.239235 9.521300 12.177976 10.605216 11.892031 42 H 9.177523 8.461583 10.282958 9.647430 10.499173 43 H 2.911312 4.306914 4.243826 5.304937 5.280901 44 H 9.639917 8.101025 10.339170 8.915313 10.009285 45 H 1.083606 3.397886 2.129258 3.867940 3.382393 46 H 3.387295 1.082440 3.866386 2.144157 3.390415 47 H 2.144375 3.867720 1.083720 3.404036 2.155831 48 H 3.868280 2.145784 3.404025 1.083857 2.154492 31 32 33 34 35 31 C 0.000000 32 H 9.794049 0.000000 33 H 8.317549 3.264161 0.000000 34 H 9.951709 2.612925 1.776878 0.000000 35 H 8.279182 3.057405 4.250965 4.741093 0.000000 36 H 10.005314 2.497562 4.718900 4.539512 1.773510 37 H 9.062657 2.475562 4.849805 4.877054 1.771947 38 H 8.703330 4.037787 2.602218 3.468093 3.478695 39 H 10.565108 4.305781 4.538685 4.589214 3.548540 40 H 13.932269 4.485785 6.128940 4.629750 6.465215 41 H 13.044091 5.784867 6.601186 6.114663 5.573211 42 H 11.770033 4.905390 3.584361 2.545918 6.832493 43 H 6.619506 5.149102 4.677760 5.386332 5.917335 44 H 10.983649 6.970220 4.766567 5.190726 7.120457 45 H 4.579506 6.831971 5.942307 7.091603 6.677804 46 H 4.593463 5.582143 4.401293 5.947955 3.875108 47 H 2.673863 8.947670 7.713645 9.119534 8.182237 48 H 2.673374 8.052863 6.619667 8.282570 6.124560 36 37 38 39 40 36 H 0.000000 37 H 1.769423 0.000000 38 H 3.985838 4.814146 0.000000 39 H 3.160113 4.704056 2.429068 0.000000 40 H 4.980574 6.167469 6.051948 4.946170 0.000000 41 H 4.527880 6.291702 4.779584 2.496672 4.293339 42 H 6.420488 7.178176 4.514656 5.353659 4.630835 43 H 6.809660 5.579175 6.681977 8.359790 9.331406 44 H 7.272275 8.339278 3.674402 4.682472 7.116081 45 H 7.976595 6.690181 7.491929 9.337435 11.166997 46 H 5.569834 4.987976 4.328605 6.032175 9.479295 47 H 9.719923 8.503092 8.843110 10.781585 13.271030 48 H 7.879552 7.253955 6.402175 8.101807 11.905456 41 42 43 44 45 41 H 0.000000 42 H 6.218425 0.000000 43 H 10.485913 7.610879 0.000000 44 H 5.815152 4.166077 9.310604 0.000000 45 H 11.670287 9.235031 2.252344 10.131798 0.000000 46 H 8.505325 7.896741 4.778457 7.329415 4.289344 47 H 13.227316 11.103662 4.692974 11.278388 2.451895 48 H 10.553180 10.039153 6.325221 8.860581 4.951767 46 47 48 46 H 0.000000 47 H 4.950102 0.000000 48 H 2.476520 4.298940 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2755321 0.0627256 0.0595465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3828939490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.002147 -0.001829 0.004603 Rot= 1.000000 -0.000059 -0.000120 -0.000016 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3495 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3495 3069. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77574372 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000242670 -0.000012436 -0.000068941 2 9 0.000164215 -0.000257630 0.000020324 3 9 0.000170155 0.000018232 0.000075453 4 8 0.000008675 -0.000443196 0.000195117 5 7 -0.000171834 -0.000405065 -0.000157107 6 7 0.000071009 -0.000058574 0.000239769 7 7 -0.000014209 0.000201980 0.000306726 8 7 0.000170112 -0.000149839 -0.000105335 9 7 -0.000299522 -0.000104301 0.000172962 10 6 0.000115588 0.000053181 -0.000083825 11 6 0.000012125 0.000193533 -0.000302430 12 6 0.000148327 0.000182022 -0.000064048 13 6 0.000088625 0.000136072 -0.000197928 14 6 0.000007107 0.000109532 0.000012679 15 6 0.000346495 -0.000194863 0.000020582 16 6 0.000034338 0.000043869 -0.000008621 17 6 0.000163128 -0.000138766 0.000140053 18 6 -0.000144770 0.000171243 -0.000257381 19 6 -0.000039360 0.000019787 -0.000101360 20 6 -0.000085499 -0.000073944 0.000112436 21 6 0.000338876 0.000555657 -0.000277493 22 6 0.000037993 -0.000062668 0.000079431 23 6 -0.000209577 -0.000000200 -0.000142694 24 6 0.000072722 0.000024535 -0.000134937 25 6 -0.000466673 -0.000025109 0.000241410 26 6 -0.000120492 0.000111419 -0.000284090 27 6 -0.000155098 -0.000148129 0.000306899 28 6 -0.000263833 0.000041442 -0.000246916 29 6 0.000178558 -0.000097890 0.000389416 30 6 0.000053184 -0.000006617 0.000057329 31 6 0.000531819 0.000188818 -0.000292414 32 1 -0.000182565 -0.000130483 0.000252102 33 1 -0.000021705 -0.000008774 -0.000065653 34 1 -0.000030698 -0.000041004 -0.000018529 35 1 -0.000041860 0.000089038 0.000142562 36 1 -0.000159749 0.000056802 -0.000032011 37 1 0.000004368 -0.000054561 0.000030088 38 1 0.000005834 0.000161722 -0.000060606 39 1 0.000139030 0.000039839 0.000049193 40 1 0.000013779 0.000013066 -0.000043953 41 1 -0.000008721 -0.000001653 0.000068667 42 1 -0.000099490 0.000030440 0.000025991 43 1 -0.000030572 0.000007352 -0.000071133 44 1 -0.000025777 0.000026104 0.000043965 45 1 -0.000030094 -0.000052164 0.000075343 46 1 -0.000177351 -0.000054384 0.000029503 47 1 0.000068409 0.000043904 -0.000098087 48 1 0.000077647 0.000002663 0.000027490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555657 RMS 0.000164672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483119 RMS 0.000141624 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= -8.24D-05 DEPred=-9.10D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 4.2426D-01 3.4149D-01 Trust test= 9.06D-01 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00227 0.00343 0.00447 0.00674 0.00705 Eigenvalues --- 0.00933 0.01104 0.01245 0.01445 0.01629 Eigenvalues --- 0.01630 0.01670 0.01705 0.01759 0.01805 Eigenvalues --- 0.02013 0.02117 0.02124 0.02174 0.02180 Eigenvalues --- 0.02186 0.02210 0.02211 0.02217 0.02225 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02304 0.02316 0.02334 0.02392 0.02504 Eigenvalues --- 0.02537 0.02587 0.02605 0.03785 0.04670 Eigenvalues --- 0.04822 0.05125 0.05485 0.05583 0.05670 Eigenvalues --- 0.05849 0.06508 0.07264 0.09296 0.12737 Eigenvalues --- 0.14871 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16024 0.16088 0.16969 Eigenvalues --- 0.17255 0.18612 0.18960 0.21911 0.22288 Eigenvalues --- 0.22587 0.23037 0.23305 0.23644 0.23956 Eigenvalues --- 0.24141 0.24224 0.24746 0.24834 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25051 Eigenvalues --- 0.25860 0.26515 0.27656 0.29138 0.29277 Eigenvalues --- 0.29580 0.31369 0.32087 0.32762 0.34538 Eigenvalues --- 0.34559 0.34645 0.34733 0.34925 0.35051 Eigenvalues --- 0.35229 0.35457 0.35506 0.35522 0.35624 Eigenvalues --- 0.35633 0.35675 0.35726 0.35898 0.35963 Eigenvalues --- 0.36106 0.39471 0.40340 0.42128 0.42731 Eigenvalues --- 0.43232 0.43310 0.44204 0.45981 0.46123 Eigenvalues --- 0.46910 0.47073 0.47545 0.47766 0.47964 Eigenvalues --- 0.48136 0.48400 0.48583 0.49815 0.51850 Eigenvalues --- 0.52598 0.52946 0.55022 0.56063 0.59229 Eigenvalues --- 0.61888 0.65787 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.18088383D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.08714 0.20172 0.28045 0.60497 Iteration 1 RMS(Cart)= 0.01276927 RMS(Int)= 0.00003191 Iteration 2 RMS(Cart)= 0.00006535 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30164 -0.00013 0.00364 -0.00369 -0.00005 3.30159 R2 3.24275 0.00015 0.00337 -0.00310 0.00026 3.24301 R3 2.55951 0.00011 0.00300 -0.00283 0.00017 2.55967 R4 2.53668 -0.00018 -0.00476 0.00452 -0.00025 2.53643 R5 2.66254 -0.00020 -0.00468 0.00430 -0.00038 2.66216 R6 1.84462 0.00016 -0.00055 0.00062 0.00007 1.84469 R7 2.55789 -0.00007 -0.00088 0.00068 -0.00021 2.55768 R8 2.74420 0.00032 -0.00254 0.00271 0.00017 2.74437 R9 2.53227 0.00010 0.00310 -0.00287 0.00023 2.53250 R10 2.44672 -0.00027 -0.00367 0.00340 -0.00027 2.44646 R11 2.60943 -0.00038 -0.00162 0.00120 -0.00042 2.60900 R12 2.49357 0.00017 0.00079 -0.00063 0.00017 2.49373 R13 2.49777 -0.00028 -0.00446 0.00402 -0.00044 2.49733 R14 2.55887 -0.00048 -0.00162 0.00122 -0.00041 2.55846 R15 2.18759 -0.00036 -0.00094 0.00080 -0.00013 2.18745 R16 2.94755 -0.00020 0.00186 -0.00235 -0.00049 2.94706 R17 2.92144 0.00016 0.00013 -0.00011 0.00002 2.92146 R18 2.90135 -0.00038 -0.00069 0.00025 -0.00043 2.90092 R19 2.89500 -0.00026 -0.00047 0.00014 -0.00032 2.89468 R20 2.85013 -0.00006 -0.00093 0.00073 -0.00020 2.84994 R21 2.06403 0.00034 0.00180 -0.00140 0.00040 2.06443 R22 2.06144 -0.00003 0.00020 -0.00019 0.00001 2.06145 R23 2.05657 0.00001 0.00038 -0.00032 0.00005 2.05662 R24 2.63019 -0.00010 -0.00139 0.00130 -0.00009 2.63010 R25 2.63465 -0.00032 -0.00046 0.00017 -0.00029 2.63436 R26 2.05934 -0.00009 -0.00060 0.00053 -0.00007 2.05927 R27 2.06253 0.00015 0.00040 -0.00027 0.00013 2.06266 R28 2.06358 0.00006 0.00023 -0.00016 0.00008 2.06366 R29 2.61112 0.00006 -0.00043 0.00048 0.00006 2.61118 R30 2.62576 0.00010 -0.00067 0.00073 0.00006 2.62582 R31 2.04551 0.00007 0.00035 -0.00028 0.00007 2.04558 R32 2.57956 0.00010 -0.00024 0.00035 0.00011 2.57967 R33 2.78647 -0.00008 -0.00006 -0.00006 -0.00012 2.78635 R34 2.61523 -0.00004 0.00075 -0.00078 -0.00004 2.61520 R35 2.04545 -0.00004 -0.00016 0.00010 -0.00006 2.04539 R36 2.61357 -0.00009 0.00051 -0.00058 -0.00007 2.61350 R37 2.04689 -0.00006 -0.00002 -0.00005 -0.00008 2.04681 R38 2.04184 0.00005 0.00046 -0.00042 0.00004 2.04188 R39 2.03974 -0.00007 -0.00026 0.00015 -0.00010 2.03964 R40 2.64486 -0.00020 -0.00178 0.00156 -0.00022 2.64463 R41 2.64380 -0.00044 -0.00090 0.00044 -0.00046 2.64334 R42 2.04220 -0.00001 -0.00017 0.00012 -0.00005 2.04215 R43 2.61411 0.00009 -0.00004 0.00014 0.00010 2.61421 R44 2.04772 0.00009 0.00099 -0.00087 0.00012 2.04783 R45 2.61552 0.00022 0.00013 0.00008 0.00021 2.61573 R46 2.04552 0.00013 0.00066 -0.00047 0.00018 2.04570 R47 2.64326 -0.00029 -0.00105 0.00075 -0.00031 2.64295 R48 2.04793 0.00000 0.00032 -0.00031 0.00001 2.04794 R49 2.64124 -0.00019 -0.00086 0.00067 -0.00019 2.64105 R50 2.04819 -0.00002 0.00033 -0.00036 -0.00003 2.04816 R51 2.70886 0.00027 0.00147 -0.00115 0.00032 2.70918 A1 1.56139 -0.00015 -0.00203 0.00173 -0.00030 1.56108 A2 1.87916 0.00011 0.00321 -0.00303 0.00019 1.87935 A3 2.10017 0.00047 -0.00045 0.00094 0.00049 2.10067 A4 1.90784 -0.00038 -0.00173 0.00130 -0.00043 1.90741 A5 2.27451 -0.00009 0.00213 -0.00216 -0.00003 2.27448 A6 1.95710 0.00009 0.00245 -0.00241 0.00004 1.95714 A7 1.79587 0.00010 0.00002 -0.00023 -0.00021 1.79566 A8 1.79420 -0.00005 0.00059 -0.00122 -0.00062 1.79357 A9 1.87279 0.00001 0.00145 -0.00185 -0.00040 1.87240 A10 1.90328 -0.00008 0.00025 -0.00008 0.00018 1.90346 A11 1.92863 0.00007 -0.00009 0.00018 0.00009 1.92872 A12 1.92050 0.00028 0.00145 -0.00086 0.00059 1.92108 A13 1.91166 -0.00042 -0.00482 0.00386 -0.00096 1.91070 A14 1.92627 0.00014 0.00177 -0.00128 0.00048 1.92675 A15 1.94489 -0.00035 -0.00379 0.00298 -0.00080 1.94409 A16 1.97228 0.00024 -0.00097 0.00102 0.00007 1.97235 A17 1.85410 0.00004 0.00023 -0.00002 0.00019 1.85429 A18 1.91751 0.00008 -0.00089 0.00085 -0.00002 1.91749 A19 1.89973 0.00007 0.00438 -0.00405 0.00033 1.90006 A20 1.87158 -0.00007 0.00153 -0.00124 0.00029 1.87187 A21 1.94697 0.00044 0.00092 -0.00039 0.00053 1.94750 A22 1.89089 0.00000 0.00130 -0.00068 0.00062 1.89151 A23 1.87628 -0.00025 0.00111 -0.00171 -0.00060 1.87568 A24 1.89836 -0.00018 -0.00449 0.00417 -0.00032 1.89804 A25 1.94350 -0.00011 -0.00084 0.00048 -0.00035 1.94315 A26 1.90683 0.00009 0.00217 -0.00202 0.00015 1.90698 A27 2.14120 -0.00001 0.00180 -0.00170 0.00011 2.14131 A28 2.11184 -0.00011 -0.00193 0.00169 -0.00024 2.11160 A29 2.03014 0.00012 0.00010 0.00002 0.00013 2.03027 A30 1.92558 -0.00020 -0.00658 0.00590 -0.00068 1.92490 A31 1.93356 -0.00008 0.00006 -0.00021 -0.00014 1.93341 A32 1.91966 0.00004 0.00165 -0.00143 0.00022 1.91987 A33 1.89888 0.00011 0.00164 -0.00151 0.00015 1.89903 A34 1.89571 0.00009 0.00197 -0.00174 0.00023 1.89594 A35 1.88961 0.00005 0.00144 -0.00119 0.00025 1.88986 A36 1.98263 0.00014 -0.00007 0.00033 0.00027 1.98290 A37 2.10990 0.00003 0.00216 -0.00211 0.00006 2.10996 A38 2.19023 -0.00016 -0.00196 0.00167 -0.00028 2.18995 A39 2.07815 -0.00007 -0.00048 0.00043 -0.00005 2.07810 A40 2.04348 0.00014 0.00029 -0.00014 0.00016 2.04363 A41 2.16155 -0.00007 0.00019 -0.00029 -0.00010 2.16145 A42 2.13114 -0.00005 -0.00057 0.00048 -0.00009 2.13105 A43 2.05955 -0.00012 -0.00489 0.00451 -0.00038 2.05917 A44 2.09246 0.00016 0.00546 -0.00499 0.00047 2.09293 A45 2.00022 -0.00005 -0.00101 0.00093 -0.00008 2.00014 A46 2.07600 -0.00026 -0.00320 0.00261 -0.00060 2.07540 A47 2.20696 0.00030 0.00421 -0.00354 0.00067 2.20763 A48 2.04462 0.00002 0.00109 -0.00099 0.00010 2.04471 A49 2.11254 0.00001 0.00079 -0.00075 0.00004 2.11258 A50 2.12603 -0.00003 -0.00188 0.00174 -0.00014 2.12589 A51 2.06727 0.00004 0.00177 -0.00164 0.00013 2.06740 A52 2.12248 0.00001 0.00145 -0.00138 0.00007 2.12255 A53 2.09344 -0.00005 -0.00322 0.00302 -0.00020 2.09324 A54 1.92741 0.00030 0.00099 -0.00030 0.00069 1.92810 A55 2.14352 -0.00006 -0.00032 0.00026 -0.00006 2.14346 A56 2.21221 -0.00024 -0.00064 0.00001 -0.00062 2.21159 A57 1.92341 -0.00002 0.00066 -0.00058 0.00008 1.92349 A58 2.10972 0.00003 0.00165 -0.00162 0.00003 2.10975 A59 2.25003 -0.00001 -0.00231 0.00220 -0.00011 2.24992 A60 2.06855 -0.00002 0.00093 -0.00093 -0.00000 2.06855 A61 2.08298 0.00008 0.00165 -0.00148 0.00017 2.08315 A62 2.13165 -0.00006 -0.00258 0.00241 -0.00017 2.13148 A63 2.12092 0.00031 0.00274 -0.00207 0.00067 2.12159 A64 2.08740 -0.00025 -0.00300 0.00246 -0.00055 2.08685 A65 2.07487 -0.00007 0.00026 -0.00039 -0.00013 2.07474 A66 1.99941 0.00003 0.00013 0.00045 0.00058 1.99999 A67 2.12544 0.00004 0.00063 -0.00077 -0.00014 2.12530 A68 2.15833 -0.00006 -0.00077 0.00032 -0.00044 2.15788 A69 2.10845 0.00006 0.00008 0.00002 0.00009 2.10854 A70 2.10063 -0.00006 -0.00129 0.00114 -0.00015 2.10047 A71 2.07408 0.00001 0.00121 -0.00115 0.00006 2.07414 A72 2.10873 -0.00005 -0.00184 0.00170 -0.00014 2.10859 A73 2.07547 -0.00011 -0.00350 0.00309 -0.00041 2.07506 A74 2.09898 0.00016 0.00534 -0.00478 0.00055 2.09954 A75 2.08978 0.00014 0.00155 -0.00127 0.00028 2.09006 A76 2.09870 0.00006 0.00222 -0.00194 0.00028 2.09898 A77 2.09470 -0.00020 -0.00377 0.00321 -0.00056 2.09414 A78 2.08956 0.00022 0.00314 -0.00265 0.00049 2.09005 A79 2.09973 -0.00003 0.00060 -0.00057 0.00003 2.09976 A80 2.09389 -0.00019 -0.00374 0.00322 -0.00052 2.09337 A81 2.09497 -0.00029 -0.00319 0.00260 -0.00059 2.09438 A82 2.09353 0.00012 0.00068 -0.00045 0.00023 2.09376 A83 2.09468 0.00017 0.00251 -0.00215 0.00036 2.09505 A84 3.14213 -0.00007 -0.00138 0.00002 -0.00136 3.14076 A85 3.14128 -0.00001 -0.00026 0.00005 -0.00021 3.14107 D1 0.00669 0.00000 -0.00028 0.00011 -0.00017 0.00652 D2 3.11882 0.00005 0.00507 -0.00360 0.00145 3.12027 D3 -0.00497 0.00001 0.00060 -0.00048 0.00012 -0.00485 D4 3.13056 -0.00000 0.00076 -0.00083 -0.00007 3.13050 D5 -2.80483 -0.00025 0.00904 -0.00884 0.00020 -2.80463 D6 -0.72514 0.00004 0.01173 -0.01096 0.00077 -0.72436 D7 1.39511 0.00021 0.01404 -0.01249 0.00155 1.39665 D8 3.10961 -0.00007 -0.00328 0.00276 -0.00052 3.10909 D9 0.00300 -0.00013 -0.00215 0.00079 -0.00135 0.00165 D10 -0.98996 -0.00002 -0.01025 0.01118 0.00093 -0.98903 D11 1.09911 0.00003 -0.01439 0.01565 0.00125 1.10036 D12 -3.12536 0.00001 -0.01052 0.01196 0.00144 -3.12392 D13 2.10833 0.00006 -0.01176 0.01371 0.00196 2.11029 D14 -2.08580 0.00011 -0.01590 0.01818 0.00229 -2.08351 D15 -0.02707 0.00008 -0.01203 0.01450 0.00247 -0.02460 D16 -0.00761 0.00012 0.00200 -0.00083 0.00117 -0.00644 D17 -3.14044 0.00003 -0.00260 0.00274 0.00015 -3.14029 D18 -3.10959 0.00003 0.00337 -0.00316 0.00021 -3.10938 D19 0.04076 -0.00005 -0.00123 0.00042 -0.00081 0.03995 D20 -0.00641 -0.00002 -0.00013 0.00029 0.00017 -0.00624 D21 -3.11694 -0.00007 -0.00583 0.00429 -0.00155 -3.11849 D22 0.00248 0.00003 0.00061 -0.00068 -0.00007 0.00241 D23 -3.13354 0.00001 0.00048 -0.00044 0.00005 -3.13349 D24 0.00251 0.00011 0.00164 -0.00050 0.00114 0.00365 D25 -3.14117 0.00002 -0.00081 0.00089 0.00009 -3.14108 D26 0.00849 -0.00004 -0.00092 0.00048 -0.00045 0.00805 D27 3.14089 0.00004 0.00390 -0.00327 0.00063 3.14153 D28 -0.00691 -0.00004 -0.00050 0.00004 -0.00046 -0.00737 D29 3.13682 0.00005 0.00200 -0.00139 0.00060 3.13742 D30 -0.90733 -0.00000 -0.00019 -0.00188 -0.00207 -0.90940 D31 1.26179 0.00001 -0.00502 0.00236 -0.00266 1.25913 D32 -2.97393 0.00008 -0.00355 0.00139 -0.00215 -2.97608 D33 -2.97593 -0.00007 -0.00215 -0.00023 -0.00238 -2.97830 D34 -0.80680 -0.00006 -0.00698 0.00401 -0.00297 -0.80977 D35 1.24066 0.00001 -0.00551 0.00304 -0.00246 1.23821 D36 1.18676 -0.00016 -0.00216 -0.00057 -0.00273 1.18403 D37 -2.92730 -0.00014 -0.00698 0.00367 -0.00332 -2.93062 D38 -0.87983 -0.00007 -0.00551 0.00270 -0.00281 -0.88264 D39 1.16309 0.00018 0.00547 0.00910 0.01457 1.17766 D40 -0.92155 0.00003 0.00619 0.00750 0.01369 -0.90787 D41 -3.02381 0.00009 0.00694 0.00698 0.01393 -3.00988 D42 -3.07034 0.00031 0.00822 0.00632 0.01454 -3.05580 D43 1.12820 0.00015 0.00894 0.00471 0.01365 1.14185 D44 -0.97406 0.00022 0.00969 0.00420 0.01389 -0.96016 D45 -0.95858 0.00006 0.00430 0.00974 0.01404 -0.94455 D46 -3.04323 -0.00010 0.00502 0.00814 0.01315 -3.03008 D47 1.13770 -0.00003 0.00577 0.00763 0.01339 1.15109 D48 -3.08434 -0.00028 -0.00900 -0.00394 -0.01294 -3.09728 D49 0.05926 -0.00018 -0.00253 -0.00815 -0.01068 0.04858 D50 1.13926 -0.00007 -0.00778 -0.00414 -0.01192 1.12733 D51 -2.00033 0.00003 -0.00131 -0.00836 -0.00967 -2.01000 D52 -0.97776 -0.00023 -0.00758 -0.00476 -0.01234 -0.99009 D53 2.16584 -0.00013 -0.00111 -0.00897 -0.01008 2.15576 D54 1.12316 0.00006 0.00085 -0.00066 0.00018 1.12333 D55 -0.98069 0.00011 0.00307 -0.00253 0.00054 -0.98016 D56 -3.06910 0.00008 0.00017 0.00000 0.00017 -3.06893 D57 -1.07650 -0.00005 0.00550 -0.00481 0.00068 -1.07582 D58 3.10283 0.00000 0.00772 -0.00668 0.00104 3.10387 D59 1.01442 -0.00004 0.00482 -0.00414 0.00068 1.01510 D60 -3.12100 -0.00004 0.00159 -0.00144 0.00015 -3.12085 D61 1.05834 0.00001 0.00382 -0.00331 0.00051 1.05885 D62 -1.03007 -0.00003 0.00092 -0.00078 0.00015 -1.02992 D63 1.94732 0.00010 0.00135 -0.00171 -0.00036 1.94696 D64 -1.22744 0.00015 0.00741 -0.00593 0.00147 -1.22596 D65 -2.15184 -0.00012 -0.00499 0.00362 -0.00137 -2.15321 D66 0.95659 -0.00007 0.00107 -0.00060 0.00046 0.95705 D67 -0.08984 -0.00004 0.00066 -0.00147 -0.00082 -0.09066 D68 3.01859 0.00001 0.00671 -0.00569 0.00102 3.01960 D69 0.00087 -0.00012 0.00213 -0.00304 -0.00091 -0.00004 D70 3.14139 0.00003 0.00426 -0.00339 0.00086 -3.14093 D71 3.14054 -0.00021 -0.00407 0.00100 -0.00307 3.13748 D72 -0.00212 -0.00007 -0.00195 0.00065 -0.00130 -0.00342 D73 3.14134 -0.00002 -0.00442 0.00373 -0.00070 3.14064 D74 0.00814 -0.00006 -0.00512 0.00401 -0.00111 0.00702 D75 0.00163 0.00008 0.00164 -0.00023 0.00142 0.00305 D76 -3.13157 0.00004 0.00095 0.00006 0.00100 -3.13057 D77 3.14149 0.00016 0.00294 -0.00086 0.00207 -3.13962 D78 0.00078 0.00012 0.00221 -0.00063 0.00158 0.00236 D79 0.00095 0.00001 0.00085 -0.00052 0.00033 0.00128 D80 -3.13976 -0.00002 0.00013 -0.00029 -0.00016 -3.13992 D81 -0.00004 -0.00003 -0.00031 -0.00028 -0.00059 -0.00064 D82 -3.14024 -0.00003 -0.00125 0.00070 -0.00055 -3.14079 D83 3.13300 0.00001 0.00035 -0.00053 -0.00018 3.13283 D84 -0.00719 0.00000 -0.00058 0.00045 -0.00013 -0.00732 D85 0.00259 -0.00002 -0.00080 0.00074 -0.00006 0.00254 D86 -3.13231 -0.00001 -0.00099 0.00115 0.00015 -3.13216 D87 3.13812 -0.00001 -0.00069 0.00050 -0.00019 3.13793 D88 0.00322 0.00001 -0.00089 0.00090 0.00002 0.00324 D89 -3.02071 -0.00001 0.00239 -0.00289 -0.00050 -3.02121 D90 0.12133 -0.00001 0.00316 -0.00366 -0.00050 0.12083 D91 0.12718 -0.00002 0.00227 -0.00263 -0.00036 0.12682 D92 -3.01396 -0.00002 0.00304 -0.00340 -0.00036 -3.01432 D93 -3.14153 -0.00000 -0.00014 0.00000 -0.00014 3.14152 D94 0.00080 0.00004 0.00063 -0.00004 0.00059 0.00138 D95 -0.00082 0.00003 0.00059 -0.00024 0.00036 -0.00046 D96 3.14151 0.00007 0.00136 -0.00028 0.00108 -3.14060 D97 3.14110 0.00001 -0.00011 0.00038 0.00027 3.14137 D98 -0.00123 -0.00003 -0.00088 0.00043 -0.00046 -0.00169 D99 -0.00187 0.00002 0.00081 -0.00058 0.00023 -0.00164 D100 3.13898 -0.00002 0.00004 -0.00054 -0.00050 3.13848 D101 -3.13561 0.00001 0.00116 -0.00107 0.00009 -3.13552 D102 0.01363 0.00001 0.00229 -0.00207 0.00023 0.01385 D103 0.00554 0.00000 0.00040 -0.00030 0.00009 0.00562 D104 -3.12841 0.00001 0.00153 -0.00130 0.00022 -3.12819 D105 3.13693 -0.00001 -0.00148 0.00134 -0.00014 3.13678 D106 -0.00283 -0.00001 -0.00191 0.00171 -0.00020 -0.00303 D107 -0.00423 -0.00001 -0.00074 0.00060 -0.00014 -0.00437 D108 3.13920 -0.00001 -0.00116 0.00097 -0.00020 3.13901 D109 -0.00318 0.00000 0.00028 -0.00025 0.00002 -0.00315 D110 -3.14082 0.00000 0.00041 -0.00036 0.00005 -3.14077 D111 3.13089 -0.00000 -0.00085 0.00075 -0.00011 3.13078 D112 -0.00676 -0.00000 -0.00072 0.00064 -0.00008 -0.00684 D113 0.00058 0.00000 0.00041 -0.00033 0.00008 0.00066 D114 -3.13963 0.00000 0.00016 -0.00017 -0.00001 -3.13964 D115 3.14031 0.00001 0.00083 -0.00070 0.00013 3.14045 D116 0.00010 0.00000 0.00059 -0.00054 0.00004 0.00015 D117 -0.00056 -0.00000 -0.00061 0.00052 -0.00009 -0.00065 D118 -3.14067 -0.00000 -0.00045 0.00045 -0.00001 -3.14067 D119 3.13709 -0.00000 -0.00073 0.00062 -0.00011 3.13698 D120 -0.00301 -0.00000 -0.00057 0.00055 -0.00003 -0.00304 D121 0.00185 0.00000 0.00027 -0.00023 0.00004 0.00189 D122 -3.14123 -0.00000 0.00011 -0.00016 -0.00005 -3.14128 D123 -3.14112 0.00001 0.00051 -0.00039 0.00013 -3.14099 D124 -0.00102 0.00000 0.00036 -0.00032 0.00004 -0.00097 Item Value Threshold Converged? Maximum Force 0.000483 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.090048 0.000006 NO RMS Displacement 0.012762 0.000004 NO Predicted change in Energy=-2.330014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749081 -1.739373 2.565570 2 9 0 -3.540519 -1.091878 1.743784 3 9 0 -7.014251 -1.086420 -1.387946 4 8 0 -0.864566 0.254317 -1.284371 5 7 0 -2.116193 2.041086 0.693656 6 7 0 1.542687 -1.026445 0.241291 7 7 0 -1.829778 2.735806 -0.432046 8 7 0 -3.487509 3.744199 0.706573 9 7 0 8.635653 0.987134 -1.640707 10 6 0 -1.552236 -0.221620 -0.150713 11 6 0 -0.889994 -1.572650 0.259467 12 6 0 -1.411190 0.807532 0.994264 13 6 0 -3.033211 -0.456570 -0.479410 14 6 0 -0.806207 -2.536881 -0.927818 15 6 0 0.475861 -1.396896 0.874266 16 6 0 -3.956807 -0.877918 0.472701 17 6 0 -3.522110 -0.258758 -1.769836 18 6 0 2.648725 -0.983590 1.066501 19 6 0 -5.294157 -1.097357 0.203169 20 6 0 -4.857561 -0.465503 -2.093259 21 6 0 -3.107840 2.655855 1.352953 22 6 0 2.404851 -1.336565 2.362433 23 6 0 -5.720376 -0.881457 -1.095642 24 6 0 3.945295 -0.569069 0.499801 25 6 0 -2.679310 3.744253 -0.379617 26 6 0 5.127303 -0.641352 1.245573 27 6 0 4.003345 -0.090685 -0.813365 28 6 0 6.334411 -0.241553 0.700791 29 6 0 5.205775 0.310712 -1.369248 30 6 0 6.378398 0.237768 -0.612360 31 6 0 7.627073 0.652247 -1.181861 32 1 0 -1.535836 -2.009674 1.024542 33 1 0 -0.353835 1.039739 1.128744 34 1 0 -1.815059 0.419493 1.927406 35 1 0 -0.149391 -2.132345 -1.697511 36 1 0 -1.794023 -2.704678 -1.360789 37 1 0 -0.407919 -3.499382 -0.599925 38 1 0 -1.047622 1.209974 -1.362581 39 1 0 -2.824489 0.059020 -2.534097 40 1 0 -5.973796 -1.423787 0.979745 41 1 0 -5.228832 -0.310086 -3.098827 42 1 0 -3.508749 2.285458 2.285476 43 1 0 3.090771 -1.376215 3.194838 44 1 0 -2.711204 4.501979 -1.149458 45 1 0 5.111834 -1.019861 2.260869 46 1 0 3.089583 -0.036927 -1.391324 47 1 0 7.244497 -0.302047 1.286059 48 1 0 5.241025 0.681789 -2.386976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415343 0.000000 3 F 8.736473 4.677026 0.000000 4 O 4.626089 4.259423 6.294992 0.000000 5 N 5.099581 3.598185 6.172951 2.944776 0.000000 6 N 2.557411 5.301014 8.710867 3.124558 4.796018 7 N 5.971888 4.723562 6.511675 2.795690 1.353468 8 N 7.174547 4.946338 6.337176 4.798225 2.186611 9 N 9.344764 12.807663 15.788698 9.535101 11.052704 10 C 3.870120 2.880926 5.666765 1.408753 2.480090 11 C 2.834163 3.075649 6.360574 2.392047 3.840725 12 C 3.690867 2.950183 6.376226 2.407701 1.452257 13 C 5.022273 2.367186 4.131686 2.419988 2.907799 14 C 3.906239 4.086802 6.391820 2.814484 5.030211 15 C 1.747126 4.120728 7.830439 3.030340 4.309419 16 C 5.221838 1.354521 3.585170 3.732454 3.457928 17 C 6.263469 3.611088 3.609143 2.749812 3.651668 18 C 2.535165 6.227132 9.970355 4.404795 5.656158 19 C 6.520265 2.334260 2.343179 4.864265 4.493312 20 C 7.400127 4.104856 2.352512 4.137204 4.643812 21 C 5.971960 3.792817 6.064420 4.213685 1.340140 22 C 1.716128 5.982477 10.141371 5.149677 5.884997 23 C 7.482938 3.585860 1.342223 4.990440 4.973226 24 C 3.981557 7.606459 11.132963 5.195766 6.602433 25 C 7.106204 5.351511 6.568397 4.036277 2.090405 26 C 4.702857 8.693809 12.431847 6.565465 7.743921 27 C 4.972485 8.028155 11.077411 4.902798 6.653142 28 C 6.075918 9.966199 13.537481 7.484118 8.753468 29 C 6.288701 9.389137 12.299649 6.071196 7.801346 30 C 6.759995 10.281259 13.480284 7.274091 8.781556 31 C 8.189618 11.675464 14.745636 8.501575 10.018866 32 H 2.769237 2.319140 6.056858 3.302626 4.105479 33 H 3.317281 3.882913 7.430707 2.588602 2.073138 34 H 3.412151 2.301124 6.347513 3.353540 2.059705 35 H 4.374419 4.942147 6.950977 2.525532 5.196490 36 H 4.776556 3.910210 5.465371 3.102480 5.181391 37 H 3.802190 4.593716 7.077216 3.842818 5.940399 38 H 5.230408 4.600279 6.393335 0.976170 2.461850 39 H 6.481607 4.487486 4.492193 2.332650 3.853396 40 H 6.914587 2.571917 2.608127 5.834937 5.193100 41 H 8.358451 5.187724 2.591819 4.760003 5.440539 42 H 5.865734 3.420649 6.095255 4.884777 2.129042 43 H 2.451810 6.794145 11.099430 6.194080 6.711656 44 H 8.045464 6.352153 7.057144 4.633672 3.131630 45 H 4.432172 8.668089 12.663341 7.064673 8.004370 46 H 4.902375 7.409458 10.158194 3.966302 5.980417 47 H 6.774473 10.823581 14.528504 8.524878 9.667665 48 H 7.111068 9.865322 12.422415 6.219060 8.091145 6 7 8 9 10 6 N 0.000000 7 N 5.097199 0.000000 8 N 6.948266 2.249751 0.000000 9 N 7.609637 10.679136 12.652359 0.000000 10 C 3.221795 2.983714 4.495325 10.366979 0.000000 11 C 2.493313 4.463651 5.934296 10.044954 1.559516 12 C 3.557504 2.434711 3.608029 10.388185 1.545970 13 C 4.667227 3.412003 4.388554 11.815044 1.535099 14 C 3.027464 5.393952 7.022291 10.103248 2.553602 15 C 1.294608 4.909344 6.493634 8.865150 2.558326 16 C 5.506365 4.289735 4.651763 12.904068 2.569306 17 C 5.503285 3.690676 4.707172 12.222116 2.550165 18 C 1.380626 6.011368 7.754670 6.859740 4.439626 19 C 6.837319 5.205628 5.192114 14.205090 3.859290 20 C 6.835786 4.709085 5.238100 13.578726 3.841633 21 C 6.035108 2.196829 1.321533 12.233407 3.600108 22 C 2.310573 6.505798 7.954618 7.761932 4.818459 23 C 7.386508 5.353663 5.443378 14.487384 4.324542 24 C 2.459378 6.718780 8.596139 5.385443 5.546777 25 C 6.400808 1.319628 1.353881 11.714112 4.129266 26 C 3.742505 7.913317 9.681868 4.826085 6.836814 27 C 2.835979 6.493056 8.551575 4.827470 5.596492 28 C 4.877275 8.763674 10.599829 3.505424 7.932507 29 C 4.219009 7.500563 9.574500 3.506465 6.887592 30 C 5.070607 8.581775 10.553235 2.591186 7.957331 31 C 6.470171 9.712645 11.690179 1.157550 9.278287 32 H 3.325286 4.972689 6.084175 10.933599 2.139774 33 H 2.941681 2.736991 4.160798 9.406568 2.159676 34 H 4.025939 3.306439 3.916783 11.057623 2.190589 35 H 2.800910 5.303206 7.173312 9.322627 2.830446 36 H 4.064082 5.519304 6.980680 11.067338 2.772782 37 H 3.260051 6.397456 7.978739 10.148805 3.500711 38 H 3.779375 1.950853 4.081267 9.689831 1.942350 39 H 5.287082 3.545879 4.951978 11.532319 2.716230 40 H 7.563115 6.038895 5.741457 15.037131 4.719463 41 H 7.584394 5.286090 5.826706 14.001173 4.713445 42 H 6.376865 3.225940 2.149723 12.829149 4.006046 43 H 3.352960 7.367144 8.699647 7.727459 5.838091 44 H 7.112893 2.100228 2.149821 11.888929 4.965188 45 H 4.100920 8.339233 9.952930 5.627399 7.131812 46 H 2.457125 5.727860 7.871227 5.645333 4.808296 47 H 5.841826 9.722289 11.484070 3.487587 8.913658 48 H 4.848046 7.618201 9.753753 3.489076 7.208704 11 12 13 14 15 11 C 0.000000 12 C 2.544963 0.000000 13 C 2.526846 2.529945 0.000000 14 C 1.531799 3.904549 3.080310 0.000000 15 C 1.508121 2.904284 3.876885 2.488126 0.000000 16 C 3.151739 3.097246 1.391790 3.826211 4.480975 17 C 3.573851 3.637748 1.394041 3.643483 4.926501 18 C 3.677068 4.438046 5.912020 4.280955 2.220161 19 C 4.430093 4.396801 2.447121 4.846964 5.816632 20 C 4.743699 4.799051 2.435743 4.697056 6.174066 21 C 4.898449 2.534477 3.612522 6.120779 5.431100 22 C 3.915892 4.585980 6.198628 4.751569 2.437065 23 C 5.064252 5.078333 2.789467 5.188222 6.522236 24 C 4.944184 5.552608 7.047769 5.337336 3.586432 25 C 5.646196 3.481379 4.216885 6.577361 6.161066 26 C 6.168272 6.701814 8.342883 6.597211 4.727010 27 C 5.224170 5.778539 7.053971 5.397107 4.122794 28 C 7.359254 7.821832 9.444123 7.675241 5.973903 29 C 6.584692 7.043952 8.322345 6.666902 5.506485 30 C 7.541036 7.973930 9.438123 7.708226 6.302550 31 C 8.920091 9.297840 10.740789 9.019717 7.717932 32 H 1.092448 2.820125 2.629855 2.149887 2.108318 33 H 2.804939 1.090873 3.464701 4.150458 2.586571 34 H 2.757970 1.088319 2.836220 4.232048 3.107522 35 H 2.165990 4.180988 3.550831 1.089717 2.746973 36 H 2.173473 4.245993 2.714112 1.091512 3.443564 37 H 2.164082 4.700798 4.020620 1.092042 2.715650 38 H 3.224730 2.418442 2.738599 3.779713 3.757694 39 H 3.769431 3.873889 2.128647 3.659548 4.962755 40 H 5.136730 5.079012 3.422233 5.619764 6.450575 41 H 5.630073 5.707614 3.421046 5.406617 7.036345 42 H 5.084052 2.872498 3.922940 6.394056 5.606101 43 H 4.949897 5.466162 7.200624 5.790498 3.496174 44 H 6.496383 4.464809 5.013967 7.295457 7.003541 45 H 6.350837 6.891553 8.612095 6.891465 4.853563 46 H 4.573903 5.163439 6.204538 4.652074 3.716713 47 H 8.296884 8.731394 10.429384 8.643470 6.868967 48 H 7.048088 7.463281 8.567242 7.004141 6.137053 16 17 18 19 20 16 C 0.000000 17 C 2.366705 0.000000 18 C 6.633010 6.830036 0.000000 19 C 1.381776 2.781393 7.990473 0.000000 20 C 2.750563 1.389524 8.160688 2.421454 0.000000 21 C 3.739403 4.291666 6.816572 4.493170 4.967975 22 C 6.652229 7.305217 1.365103 7.999649 8.564729 23 C 2.360061 2.382156 8.644486 1.383902 1.383007 24 C 7.908182 7.810869 1.474473 9.259295 9.177416 25 C 4.870617 4.320546 7.268542 5.533376 5.040178 26 C 9.119997 9.167956 2.508494 10.483385 10.529778 27 C 8.101711 7.587856 2.483177 9.406927 8.960708 28 C 10.313397 10.161462 3.777386 11.670631 11.537639 29 C 9.421175 8.755612 3.761196 10.709983 10.119163 30 C 10.451727 9.980298 4.268578 11.776935 11.354931 31 C 11.801070 11.201782 5.702196 13.112498 12.567661 32 H 2.728828 3.849616 4.308730 3.953727 4.810303 33 H 4.133909 4.486182 3.621202 5.461744 5.738520 34 H 2.895950 4.128395 4.757643 4.168687 5.119159 35 H 4.558489 3.858859 4.097420 5.581433 5.010174 36 H 3.372888 3.022603 5.347138 4.156969 3.864672 37 H 4.540618 4.644192 4.295260 5.503636 5.588719 38 H 4.023794 2.906221 4.937119 5.080198 4.225725 39 H 3.346765 1.082475 6.633808 3.863819 2.145425 40 H 2.150188 3.863710 8.634186 1.082375 3.406999 41 H 3.833574 2.163736 8.936413 3.395179 1.083126 42 H 3.673399 4.787356 7.077221 4.355126 5.344194 43 H 7.571438 8.344273 2.208931 8.907012 9.590065 44 H 5.755538 4.868989 7.983156 6.312987 5.493040 45 H 9.244347 9.558810 2.737652 10.607770 10.892869 46 H 7.337130 6.626233 2.670474 8.599652 7.989587 47 H 11.245550 11.191970 4.651218 12.610433 12.566079 48 H 9.757589 8.835045 4.628175 10.993828 10.167792 21 22 23 24 25 21 C 0.000000 22 C 6.881005 0.000000 23 C 5.033242 8.842213 0.000000 24 C 7.802225 2.536023 9.801439 0.000000 25 C 2.090465 7.692999 5.581932 7.953836 0.000000 26 C 8.871341 3.023646 11.100048 1.399480 9.100438 27 C 7.924983 3.767372 9.759905 1.398794 7.717043 28 C 9.898303 4.404718 12.204693 2.419823 9.914691 29 C 9.056836 4.948145 10.994404 2.419953 8.656971 30 C 9.984905 5.207398 12.160040 2.794259 9.715538 31 C 11.210624 6.617325 13.435552 4.227894 10.790070 32 H 4.934188 4.215690 4.824773 5.691528 6.032153 33 H 3.201038 3.844367 6.118712 4.633179 3.872645 34 H 2.646241 4.591365 5.107131 6.016393 4.138032 35 H 6.401922 4.862156 5.741327 4.902904 6.532360 36 H 6.150270 5.776215 4.337129 6.400186 6.582943 37 H 6.999303 4.622232 5.943187 5.361586 7.594603 38 H 3.702593 5.681564 5.126400 5.618067 3.170361 39 H 4.683268 7.298607 3.367464 7.445065 4.271277 40 H 4.999646 8.492418 2.159994 9.967409 6.277749 41 H 5.754455 9.442042 2.140288 9.858083 5.507434 42 H 1.080519 6.935102 5.133478 8.179225 3.149408 43 H 7.620558 1.079330 9.812711 2.940224 8.502337 44 H 3.134893 8.520329 6.167608 8.529042 1.080659 45 H 9.049765 2.727338 11.341168 2.159951 9.506360 46 H 7.293160 4.030956 8.855283 2.142842 6.971441 47 H 10.766826 5.064679 13.194550 3.402093 10.845689 48 H 9.358822 5.888507 11.147358 3.402505 8.725816 26 27 28 29 30 26 C 0.000000 27 C 2.409510 0.000000 28 C 1.383379 2.783756 0.000000 29 C 2.783859 1.384184 2.421545 0.000000 30 C 2.406244 2.406068 1.398589 1.397585 0.000000 31 C 3.716811 3.717410 2.452393 2.452436 1.433636 32 H 6.805775 6.143529 8.072909 7.520887 8.388417 33 H 5.734334 4.902516 6.823305 6.138462 6.999827 34 H 7.055967 6.451816 8.267734 7.757053 8.579987 35 H 6.223206 4.711190 7.167052 5.895260 7.029013 36 H 7.678228 6.382954 8.740053 7.621668 8.718176 37 H 6.497144 5.578891 7.600285 6.828048 7.747293 38 H 6.954105 5.244580 7.801208 6.317729 7.526871 39 H 8.832181 7.042914 9.718040 8.118212 9.403093 40 H 11.131813 10.224272 12.368001 11.554612 12.564723 41 H 11.235350 9.513389 12.171705 10.595182 11.883201 42 H 9.177636 8.466429 10.285175 9.653992 10.504579 43 H 2.913266 4.307095 4.246049 5.305643 5.282820 44 H 9.676375 8.141910 10.380158 8.960670 10.054494 45 H 1.083667 3.397504 2.129390 3.867428 3.382493 46 H 3.386865 1.082537 3.866229 2.144670 3.390951 47 H 2.144593 3.867470 1.083723 3.403310 2.155348 48 H 3.867693 2.145884 3.403287 1.083841 2.154074 31 32 33 34 35 31 C 0.000000 32 H 9.793515 0.000000 33 H 8.317689 3.272140 0.000000 34 H 9.943619 2.606527 1.777003 0.000000 35 H 8.276064 3.057262 4.253426 4.735646 0.000000 36 H 10.002899 2.497899 4.721501 4.535760 1.773629 37 H 9.062878 2.475949 4.857452 4.870835 1.772095 38 H 8.694484 4.037679 2.591722 3.469559 3.477081 39 H 10.555359 4.313240 4.525743 4.588453 3.557823 40 H 13.927170 4.476691 6.138006 4.646594 6.449297 41 H 13.033616 5.790423 6.592419 6.119571 5.575396 42 H 11.776941 4.891881 3.583759 2.545314 6.831285 43 H 6.621796 5.149460 4.687311 5.375697 5.916540 44 H 11.031839 6.964869 4.768071 5.190073 7.132847 45 H 4.579821 6.833721 5.949555 7.082711 6.677341 46 H 4.594306 5.578767 4.400805 5.939512 3.869817 47 H 2.673513 8.948666 7.717499 9.110846 8.180542 48 H 2.673275 8.050358 6.617467 8.274721 6.119746 36 37 38 39 40 36 H 0.000000 37 H 1.769675 0.000000 38 H 3.985175 4.813409 0.000000 39 H 3.174356 4.716254 2.419587 0.000000 40 H 4.958758 6.146742 6.057259 4.946103 0.000000 41 H 4.533516 6.297406 4.775736 2.497204 4.293023 42 H 6.413813 7.169733 4.530136 5.352899 4.641109 43 H 6.810268 5.581119 6.677180 8.358881 9.331413 44 H 7.267860 8.344393 3.694621 4.655099 7.091736 45 H 7.977836 6.693269 7.486018 9.334929 11.166720 46 H 5.564839 4.984720 4.321117 6.024233 9.470490 47 H 9.719737 8.505255 8.835199 10.775363 13.269341 48 H 7.874840 7.251642 6.393390 8.090858 11.897078 41 42 43 44 45 41 H 0.000000 42 H 6.219828 0.000000 43 H 10.486307 7.601872 0.000000 44 H 5.770135 4.165071 9.332148 0.000000 45 H 11.668741 9.232562 2.254769 10.164693 0.000000 46 H 8.496247 7.902551 4.777716 7.369485 4.288843 47 H 13.221620 11.105239 4.695819 11.319294 2.452297 48 H 10.540800 10.047990 6.325790 8.908605 4.951239 46 47 48 46 H 0.000000 47 H 4.949947 0.000000 48 H 2.477211 4.298026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756256 0.0626858 0.0595571 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6478936861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000209 -0.000988 -0.000838 Rot= 1.000000 -0.000013 0.000078 -0.000015 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 372. 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 4.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2401 725. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77575182 A.U. after 9 cycles NFock= 9 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 -0.000110584 0.000013987 -0.000116347 2 9 0.000137208 0.000106633 0.000014369 3 9 0.000075244 0.000018118 0.000040791 4 8 0.000064611 0.000400241 0.000028001 5 7 -0.000098202 -0.000100059 -0.000086411 6 7 0.000044009 -0.000070465 0.000158103 7 7 0.000070282 -0.000074830 0.000108338 8 7 0.000191779 -0.000242599 -0.000104302 9 7 -0.000183461 -0.000053239 0.000061182 10 6 0.000040874 -0.000090940 0.000131164 11 6 0.000037784 0.000015103 -0.000145704 12 6 -0.000170496 0.000097970 -0.000072690 13 6 0.000038684 -0.000021246 -0.000186304 14 6 0.000014765 0.000040050 -0.000029141 15 6 0.000104831 -0.000052867 0.000059966 16 6 0.000033575 -0.000019703 0.000067224 17 6 0.000089183 -0.000002532 0.000105215 18 6 -0.000087694 0.000119214 -0.000106850 19 6 -0.000002343 0.000017692 -0.000053521 20 6 -0.000067885 -0.000045152 0.000059531 21 6 0.000170925 0.000150204 0.000082194 22 6 0.000067506 -0.000040283 0.000054777 23 6 -0.000082738 0.000000998 -0.000097114 24 6 0.000065295 -0.000006208 -0.000048184 25 6 -0.000092335 0.000143687 -0.000086363 26 6 -0.000038336 0.000069556 -0.000152547 27 6 -0.000071497 -0.000053370 0.000098109 28 6 -0.000158490 0.000001864 -0.000092848 29 6 0.000082880 -0.000055867 0.000210817 30 6 0.000002167 0.000010972 -0.000038528 31 6 0.000310716 0.000091731 -0.000083726 32 1 0.000010358 -0.000062958 0.000056478 33 1 0.000015526 -0.000074979 0.000014636 34 1 -0.000140626 -0.000102228 0.000077595 35 1 -0.000029528 0.000037142 0.000078062 36 1 -0.000087238 0.000029198 -0.000026186 37 1 -0.000003409 -0.000029743 0.000009476 38 1 -0.000206409 -0.000145414 -0.000038453 39 1 0.000046403 -0.000012421 0.000016504 40 1 0.000008351 0.000000350 -0.000020437 41 1 -0.000002547 -0.000000492 0.000030842 42 1 -0.000067686 -0.000008677 0.000026510 43 1 0.000005399 -0.000004364 -0.000036215 44 1 -0.000006974 0.000033015 0.000001627 45 1 -0.000018484 -0.000028942 0.000050886 46 1 -0.000074061 -0.000024228 0.000019535 47 1 0.000037900 0.000019345 -0.000042348 48 1 0.000034769 0.000006738 0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400241 RMS 0.000091897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338545 RMS 0.000082202 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= -8.10D-06 DEPred=-2.33D-05 R= 3.48D-01 Trust test= 3.48D-01 RLast= 5.15D-02 DXMaxT set to 3.41D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00310 0.00362 0.00667 0.00679 0.00852 Eigenvalues --- 0.00942 0.01104 0.01236 0.01517 0.01628 Eigenvalues --- 0.01633 0.01664 0.01706 0.01801 0.01819 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02197 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02305 0.02316 0.02350 0.02418 0.02509 Eigenvalues --- 0.02559 0.02585 0.02984 0.03766 0.04766 Eigenvalues --- 0.04821 0.05130 0.05489 0.05578 0.05669 Eigenvalues --- 0.05838 0.06632 0.07432 0.09281 0.12797 Eigenvalues --- 0.14555 0.15714 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16091 0.16836 Eigenvalues --- 0.17188 0.18364 0.19181 0.21842 0.22253 Eigenvalues --- 0.22556 0.22922 0.23147 0.23400 0.23643 Eigenvalues --- 0.24009 0.24192 0.24571 0.24780 0.24835 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25104 Eigenvalues --- 0.26275 0.27496 0.28135 0.29210 0.29472 Eigenvalues --- 0.29875 0.31406 0.32083 0.32775 0.34449 Eigenvalues --- 0.34557 0.34645 0.34739 0.34965 0.35175 Eigenvalues --- 0.35275 0.35461 0.35506 0.35522 0.35602 Eigenvalues --- 0.35624 0.35675 0.35723 0.35903 0.36010 Eigenvalues --- 0.36101 0.39406 0.40222 0.42103 0.42714 Eigenvalues --- 0.43082 0.43276 0.44204 0.45415 0.46012 Eigenvalues --- 0.46815 0.47073 0.47324 0.47728 0.47966 Eigenvalues --- 0.48107 0.48356 0.48589 0.49698 0.51985 Eigenvalues --- 0.52562 0.52789 0.54852 0.55686 0.59077 Eigenvalues --- 0.61749 0.65797 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.07885265D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33365 0.37380 0.12918 0.09400 0.06937 Iteration 1 RMS(Cart)= 0.01051007 RMS(Int)= 0.00002469 Iteration 2 RMS(Cart)= 0.00005729 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30159 -0.00011 0.00064 -0.00108 -0.00045 3.30114 R2 3.24301 0.00010 0.00034 -0.00007 0.00026 3.24327 R3 2.55967 0.00004 0.00033 -0.00029 0.00004 2.55972 R4 2.53643 -0.00008 -0.00056 0.00050 -0.00006 2.53637 R5 2.66216 0.00003 -0.00032 0.00019 -0.00013 2.66202 R6 1.84469 -0.00010 -0.00013 0.00015 0.00003 1.84472 R7 2.55768 0.00002 0.00022 -0.00040 -0.00018 2.55750 R8 2.74437 -0.00014 -0.00049 0.00067 0.00018 2.74455 R9 2.53250 -0.00010 0.00021 -0.00021 0.00000 2.53250 R10 2.44646 -0.00011 -0.00035 0.00018 -0.00017 2.44628 R11 2.60900 -0.00016 0.00020 -0.00076 -0.00056 2.60845 R12 2.49373 0.00000 -0.00006 0.00021 0.00016 2.49389 R13 2.49733 -0.00006 -0.00019 -0.00011 -0.00030 2.49704 R14 2.55846 -0.00010 0.00012 -0.00058 -0.00046 2.55800 R15 2.18745 -0.00020 -0.00002 -0.00015 -0.00017 2.18728 R16 2.94706 -0.00000 0.00105 -0.00174 -0.00069 2.94637 R17 2.92146 -0.00018 0.00022 -0.00055 -0.00032 2.92114 R18 2.90092 -0.00026 0.00020 -0.00106 -0.00085 2.90006 R19 2.89468 -0.00008 0.00020 -0.00066 -0.00046 2.89422 R20 2.84994 0.00001 0.00013 -0.00030 -0.00016 2.84977 R21 2.06443 0.00006 -0.00005 0.00043 0.00038 2.06480 R22 2.06145 0.00000 -0.00002 0.00004 0.00001 2.06146 R23 2.05662 0.00015 -0.00002 0.00032 0.00030 2.05692 R24 2.63010 -0.00015 -0.00019 0.00002 -0.00017 2.62994 R25 2.63436 -0.00018 0.00021 -0.00069 -0.00049 2.63387 R26 2.05927 -0.00006 -0.00008 -0.00004 -0.00012 2.05915 R27 2.06266 0.00008 -0.00002 0.00025 0.00024 2.06290 R28 2.06366 0.00003 -0.00004 0.00015 0.00011 2.06377 R29 2.61118 0.00001 -0.00014 0.00024 0.00010 2.61128 R30 2.62582 0.00007 -0.00016 0.00034 0.00018 2.62600 R31 2.04558 0.00001 -0.00001 0.00008 0.00007 2.04566 R32 2.57967 0.00003 -0.00018 0.00036 0.00018 2.57985 R33 2.78635 -0.00002 0.00014 -0.00030 -0.00016 2.78619 R34 2.61520 0.00001 0.00019 -0.00027 -0.00008 2.61512 R35 2.04539 -0.00002 0.00004 -0.00012 -0.00008 2.04531 R36 2.61350 -0.00004 0.00017 -0.00031 -0.00014 2.61336 R37 2.04681 -0.00003 0.00008 -0.00020 -0.00012 2.04669 R38 2.04188 0.00005 0.00006 0.00002 0.00008 2.04196 R39 2.03964 -0.00002 0.00007 -0.00020 -0.00013 2.03951 R40 2.64463 -0.00011 -0.00008 -0.00018 -0.00026 2.64438 R41 2.64334 -0.00017 0.00036 -0.00101 -0.00065 2.64268 R42 2.04215 0.00003 0.00006 -0.00008 -0.00002 2.04213 R43 2.61421 0.00001 -0.00013 0.00025 0.00013 2.61433 R44 2.04783 0.00006 0.00007 0.00008 0.00015 2.04798 R45 2.61573 0.00009 -0.00020 0.00052 0.00032 2.61605 R46 2.04570 0.00005 -0.00009 0.00033 0.00024 2.04594 R47 2.64295 -0.00011 0.00016 -0.00057 -0.00041 2.64254 R48 2.04794 0.00001 0.00005 -0.00005 -0.00000 2.04794 R49 2.64105 -0.00010 0.00005 -0.00031 -0.00026 2.64079 R50 2.04816 0.00000 0.00010 -0.00015 -0.00005 2.04811 R51 2.70918 0.00013 -0.00009 0.00052 0.00044 2.70962 A1 1.56108 -0.00002 0.00003 -0.00025 -0.00022 1.56086 A2 1.87935 -0.00017 0.00055 -0.00099 -0.00044 1.87891 A3 2.10067 -0.00029 -0.00030 0.00038 0.00007 2.10074 A4 1.90741 0.00002 -0.00004 -0.00029 -0.00033 1.90708 A5 2.27448 0.00026 0.00033 -0.00000 0.00033 2.27481 A6 1.95714 0.00009 0.00045 -0.00043 0.00002 1.95716 A7 1.79566 0.00005 0.00066 -0.00080 -0.00013 1.79553 A8 1.79357 0.00019 0.00116 -0.00159 -0.00043 1.79314 A9 1.87240 0.00010 0.00092 -0.00103 -0.00011 1.87229 A10 1.90346 -0.00011 0.00012 -0.00016 -0.00004 1.90342 A11 1.92872 0.00002 -0.00031 0.00038 0.00007 1.92879 A12 1.92108 0.00014 -0.00005 0.00116 0.00110 1.92218 A13 1.91070 -0.00012 -0.00051 -0.00036 -0.00088 1.90983 A14 1.92675 -0.00002 -0.00014 0.00001 -0.00013 1.92662 A15 1.94409 -0.00017 -0.00002 -0.00122 -0.00124 1.94286 A16 1.97235 0.00006 0.00028 -0.00012 0.00016 1.97251 A17 1.85429 0.00007 -0.00030 0.00092 0.00062 1.85492 A18 1.91749 0.00009 0.00001 0.00011 0.00013 1.91762 A19 1.90006 0.00001 0.00009 0.00001 0.00010 1.90015 A20 1.87187 -0.00004 -0.00009 0.00040 0.00030 1.87217 A21 1.94750 -0.00020 -0.00002 0.00015 0.00013 1.94763 A22 1.89151 -0.00002 -0.00040 0.00047 0.00007 1.89158 A23 1.87568 0.00020 0.00055 -0.00026 0.00030 1.87598 A24 1.89804 0.00001 -0.00038 -0.00018 -0.00056 1.89748 A25 1.94315 0.00001 0.00007 -0.00025 -0.00017 1.94298 A26 1.90698 0.00000 0.00018 0.00008 0.00026 1.90724 A27 2.14131 -0.00034 0.00013 -0.00082 -0.00068 2.14062 A28 2.11160 0.00021 -0.00008 0.00040 0.00033 2.11193 A29 2.03027 0.00013 -0.00006 0.00041 0.00035 2.03062 A30 1.92490 -0.00010 -0.00048 -0.00020 -0.00068 1.92422 A31 1.93341 -0.00004 0.00007 -0.00036 -0.00029 1.93313 A32 1.91987 0.00003 0.00008 0.00021 0.00028 1.92016 A33 1.89903 0.00005 0.00015 -0.00005 0.00010 1.89913 A34 1.89594 0.00004 0.00019 0.00010 0.00029 1.89622 A35 1.88986 0.00002 0.00001 0.00032 0.00032 1.89019 A36 1.98290 0.00000 -0.00036 0.00065 0.00029 1.98319 A37 2.10996 0.00006 0.00038 -0.00031 0.00007 2.11003 A38 2.18995 -0.00007 -0.00005 -0.00026 -0.00030 2.18965 A39 2.07810 -0.00018 -0.00010 -0.00027 -0.00036 2.07774 A40 2.04363 0.00021 -0.00002 0.00059 0.00057 2.04420 A41 2.16145 -0.00004 0.00012 -0.00032 -0.00020 2.16125 A42 2.13105 -0.00007 -0.00003 -0.00019 -0.00023 2.13083 A43 2.05917 -0.00001 -0.00048 0.00032 -0.00017 2.05900 A44 2.09293 0.00008 0.00052 -0.00013 0.00039 2.09333 A45 2.00014 -0.00003 -0.00012 0.00005 -0.00007 2.00007 A46 2.07540 -0.00009 0.00015 -0.00084 -0.00069 2.07471 A47 2.20763 0.00012 -0.00003 0.00079 0.00076 2.20839 A48 2.04471 -0.00001 0.00008 -0.00005 0.00003 2.04474 A49 2.11258 0.00001 0.00009 -0.00006 0.00003 2.11261 A50 2.12589 -0.00000 -0.00017 0.00011 -0.00006 2.12583 A51 2.06740 0.00001 0.00015 -0.00005 0.00011 2.06751 A52 2.12255 0.00000 0.00019 -0.00019 -0.00000 2.12254 A53 2.09324 -0.00002 -0.00034 0.00024 -0.00010 2.09313 A54 1.92810 -0.00010 -0.00067 0.00120 0.00053 1.92863 A55 2.14346 0.00009 0.00003 0.00015 0.00018 2.14365 A56 2.21159 0.00001 0.00064 -0.00134 -0.00070 2.21090 A57 1.92349 -0.00005 -0.00000 -0.00002 -0.00002 1.92347 A58 2.10975 0.00005 0.00030 -0.00027 0.00004 2.10979 A59 2.24992 0.00000 -0.00030 0.00028 -0.00002 2.24990 A60 2.06855 -0.00002 0.00015 -0.00025 -0.00010 2.06845 A61 2.08315 0.00004 0.00010 0.00005 0.00015 2.08331 A62 2.13148 -0.00002 -0.00025 0.00020 -0.00006 2.13143 A63 2.12159 0.00012 -0.00029 0.00115 0.00085 2.12245 A64 2.08685 -0.00009 0.00011 -0.00074 -0.00063 2.08622 A65 2.07474 -0.00003 0.00018 -0.00040 -0.00022 2.07452 A66 1.99999 -0.00016 -0.00111 0.00149 0.00038 2.00037 A67 2.12530 0.00010 0.00051 -0.00052 -0.00001 2.12530 A68 2.15788 0.00006 0.00060 -0.00097 -0.00038 2.15751 A69 2.10854 0.00003 -0.00009 0.00024 0.00015 2.10869 A70 2.10047 -0.00003 -0.00007 -0.00011 -0.00018 2.10030 A71 2.07414 0.00001 0.00016 -0.00013 0.00003 2.07417 A72 2.10859 -0.00003 -0.00017 0.00005 -0.00012 2.10846 A73 2.07506 -0.00005 -0.00016 -0.00026 -0.00042 2.07464 A74 2.09954 0.00008 0.00033 0.00021 0.00054 2.10008 A75 2.09006 0.00007 -0.00002 0.00038 0.00036 2.09042 A76 2.09898 0.00002 0.00008 0.00022 0.00030 2.09928 A77 2.09414 -0.00010 -0.00006 -0.00060 -0.00066 2.09348 A78 2.09005 0.00010 0.00002 0.00058 0.00060 2.09065 A79 2.09976 -0.00001 0.00008 -0.00009 -0.00001 2.09975 A80 2.09337 -0.00009 -0.00010 -0.00049 -0.00059 2.09279 A81 2.09438 -0.00014 0.00008 -0.00084 -0.00076 2.09361 A82 2.09376 0.00005 -0.00012 0.00043 0.00031 2.09408 A83 2.09505 0.00009 0.00004 0.00041 0.00045 2.09550 A84 3.14076 0.00004 0.00060 -0.00073 -0.00012 3.14064 A85 3.14107 0.00000 0.00007 -0.00012 -0.00005 3.14103 D1 0.00652 0.00000 0.00009 -0.00028 -0.00020 0.00633 D2 3.12027 0.00002 -0.00070 0.00273 0.00203 3.12230 D3 -0.00485 0.00001 0.00021 0.00012 0.00034 -0.00451 D4 3.13050 0.00000 0.00031 -0.00033 -0.00002 3.13047 D5 -2.80463 -0.00021 0.00034 -0.00415 -0.00381 -2.80844 D6 -0.72436 -0.00004 0.00087 -0.00345 -0.00258 -0.72694 D7 1.39665 -0.00013 0.00057 -0.00330 -0.00272 1.39393 D8 3.10909 0.00000 -0.00046 0.00025 -0.00021 3.10888 D9 0.00165 -0.00004 -0.00016 -0.00206 -0.00222 -0.00057 D10 -0.98903 0.00005 -0.00337 0.00603 0.00267 -0.98636 D11 1.10036 -0.00008 -0.00411 0.00621 0.00210 1.10246 D12 -3.12392 0.00002 -0.00381 0.00642 0.00261 -3.12131 D13 2.11029 0.00009 -0.00374 0.00889 0.00515 2.11543 D14 -2.08351 -0.00003 -0.00449 0.00907 0.00458 -2.07893 D15 -0.02460 0.00007 -0.00419 0.00928 0.00509 -0.01952 D16 -0.00644 0.00005 0.00021 0.00204 0.00225 -0.00419 D17 -3.14029 -0.00000 -0.00004 0.00043 0.00039 -3.13991 D18 -3.10938 0.00002 0.00056 -0.00059 -0.00002 -3.10940 D19 0.03995 -0.00004 0.00031 -0.00219 -0.00189 0.03807 D20 -0.00624 -0.00002 -0.00037 0.00036 -0.00001 -0.00625 D21 -3.11849 -0.00004 0.00046 -0.00282 -0.00236 -3.12085 D22 0.00241 0.00003 0.00055 -0.00027 0.00028 0.00269 D23 -3.13349 0.00001 0.00009 0.00003 0.00012 -3.13337 D24 0.00365 0.00002 0.00007 0.00148 0.00155 0.00520 D25 -3.14108 0.00001 0.00005 0.00022 0.00027 -3.14081 D26 0.00805 -0.00004 -0.00015 -0.00106 -0.00121 0.00684 D27 3.14153 0.00002 0.00011 0.00064 0.00075 -3.14091 D28 -0.00737 0.00001 0.00005 -0.00031 -0.00026 -0.00763 D29 3.13742 0.00002 0.00007 0.00098 0.00105 3.13847 D30 -0.90940 -0.00005 -0.00361 -0.00241 -0.00603 -0.91543 D31 1.25913 -0.00002 -0.00339 -0.00331 -0.00670 1.25243 D32 -2.97608 -0.00000 -0.00353 -0.00231 -0.00584 -2.98192 D33 -2.97830 -0.00005 -0.00427 -0.00225 -0.00652 -2.98483 D34 -0.80977 -0.00003 -0.00405 -0.00315 -0.00719 -0.81696 D35 1.23821 -0.00001 -0.00419 -0.00215 -0.00634 1.23186 D36 1.18403 -0.00004 -0.00373 -0.00277 -0.00650 1.17753 D37 -2.93062 -0.00001 -0.00350 -0.00366 -0.00717 -2.93779 D38 -0.88264 0.00001 -0.00365 -0.00267 -0.00631 -0.88896 D39 1.17766 -0.00028 -0.00934 -0.00021 -0.00955 1.16812 D40 -0.90787 -0.00014 -0.00858 -0.00077 -0.00935 -0.91722 D41 -3.00988 -0.00015 -0.00860 -0.00060 -0.00920 -3.01908 D42 -3.05580 -0.00014 -0.00818 -0.00089 -0.00907 -3.06487 D43 1.14185 0.00000 -0.00742 -0.00145 -0.00887 1.13298 D44 -0.96016 -0.00001 -0.00744 -0.00128 -0.00872 -0.96888 D45 -0.94455 -0.00021 -0.00895 -0.00058 -0.00953 -0.95407 D46 -3.03008 -0.00007 -0.00819 -0.00114 -0.00933 -3.03941 D47 1.15109 -0.00008 -0.00821 -0.00098 -0.00918 1.14191 D48 -3.09728 0.00015 0.00444 0.00038 0.00482 -3.09246 D49 0.04858 0.00014 0.00395 0.00206 0.00600 0.05458 D50 1.12733 0.00009 0.00380 0.00164 0.00545 1.13278 D51 -2.01000 0.00008 0.00332 0.00331 0.00663 -2.00337 D52 -0.99009 0.00000 0.00430 0.00043 0.00473 -0.98537 D53 2.15576 -0.00001 0.00381 0.00211 0.00591 2.16167 D54 1.12333 0.00000 0.00108 -0.00028 0.00080 1.12413 D55 -0.98016 0.00003 0.00116 0.00015 0.00131 -0.97885 D56 -3.06893 0.00001 0.00105 -0.00015 0.00090 -3.06802 D57 -1.07582 -0.00001 0.00071 0.00069 0.00140 -1.07443 D58 3.10387 0.00002 0.00079 0.00112 0.00190 3.10578 D59 1.01510 0.00000 0.00068 0.00082 0.00150 1.01660 D60 -3.12085 -0.00001 0.00076 0.00014 0.00090 -3.11995 D61 1.05885 0.00002 0.00084 0.00057 0.00141 1.06026 D62 -1.02992 -0.00000 0.00073 0.00027 0.00101 -1.02892 D63 1.94696 0.00006 0.00093 -0.00133 -0.00040 1.94656 D64 -1.22596 0.00008 0.00003 0.00208 0.00211 -1.22385 D65 -2.15321 -0.00006 0.00113 -0.00294 -0.00181 -2.15501 D66 0.95705 -0.00004 0.00023 0.00047 0.00071 0.95776 D67 -0.09066 -0.00003 0.00119 -0.00264 -0.00145 -0.09211 D68 3.01960 -0.00001 0.00029 0.00077 0.00106 3.02067 D69 -0.00004 0.00004 0.00074 -0.00056 0.00018 0.00013 D70 -3.14093 -0.00000 0.00008 0.00026 0.00034 -3.14059 D71 3.13748 0.00005 0.00121 -0.00216 -0.00096 3.13652 D72 -0.00342 0.00001 0.00055 -0.00134 -0.00079 -0.00421 D73 3.14064 -0.00001 -0.00024 -0.00015 -0.00038 3.14025 D74 0.00702 0.00001 -0.00032 0.00024 -0.00008 0.00694 D75 0.00305 -0.00001 -0.00070 0.00143 0.00073 0.00378 D76 -3.13057 0.00000 -0.00078 0.00181 0.00103 -3.12954 D77 -3.13962 -0.00004 -0.00070 0.00114 0.00044 -3.13918 D78 0.00236 -0.00004 -0.00052 0.00080 0.00028 0.00264 D79 0.00128 0.00000 -0.00005 0.00033 0.00028 0.00156 D80 -3.13992 0.00001 0.00013 -0.00002 0.00011 -3.13981 D81 -0.00064 0.00001 0.00036 -0.00054 -0.00018 -0.00082 D82 -3.14079 0.00001 0.00011 -0.00032 -0.00022 -3.14100 D83 3.13283 -0.00001 0.00044 -0.00093 -0.00049 3.13233 D84 -0.00732 -0.00001 0.00019 -0.00071 -0.00052 -0.00784 D85 0.00254 -0.00002 -0.00047 0.00005 -0.00042 0.00212 D86 -3.13216 -0.00001 -0.00058 0.00056 -0.00002 -3.13218 D87 3.13793 -0.00001 0.00003 -0.00028 -0.00025 3.13768 D88 0.00324 0.00000 -0.00008 0.00022 0.00015 0.00338 D89 -3.02121 -0.00001 0.00099 -0.00226 -0.00127 -3.02248 D90 0.12083 -0.00000 0.00116 -0.00237 -0.00121 0.11962 D91 0.12682 -0.00003 0.00047 -0.00192 -0.00145 0.12537 D92 -3.01432 -0.00002 0.00064 -0.00203 -0.00139 -3.01572 D93 3.14152 0.00001 0.00015 -0.00017 -0.00002 3.14150 D94 0.00138 -0.00001 -0.00033 0.00066 0.00033 0.00172 D95 -0.00046 -0.00000 -0.00003 0.00018 0.00015 -0.00031 D96 -3.14060 -0.00001 -0.00051 0.00101 0.00050 -3.14010 D97 3.14137 -0.00001 -0.00030 0.00028 -0.00002 3.14135 D98 -0.00169 -0.00000 0.00018 -0.00056 -0.00037 -0.00206 D99 -0.00164 -0.00001 -0.00006 0.00006 0.00001 -0.00163 D100 3.13848 0.00000 0.00043 -0.00077 -0.00034 3.13814 D101 -3.13552 0.00000 0.00014 -0.00001 0.00013 -3.13539 D102 0.01385 0.00000 0.00017 0.00006 0.00024 0.01409 D103 0.00562 0.00000 -0.00003 0.00010 0.00007 0.00570 D104 -3.12819 0.00000 0.00001 0.00017 0.00018 -3.12801 D105 3.13678 -0.00001 -0.00015 -0.00005 -0.00020 3.13659 D106 -0.00303 -0.00001 -0.00015 -0.00010 -0.00025 -0.00328 D107 -0.00437 -0.00000 0.00002 -0.00016 -0.00014 -0.00451 D108 3.13901 -0.00000 0.00002 -0.00021 -0.00020 3.13881 D109 -0.00315 0.00000 0.00003 0.00002 0.00005 -0.00310 D110 -3.14077 -0.00000 -0.00000 0.00003 0.00003 -3.14074 D111 3.13078 0.00000 -0.00001 -0.00005 -0.00006 3.13072 D112 -0.00684 -0.00000 -0.00004 -0.00003 -0.00007 -0.00691 D113 0.00066 0.00000 -0.00001 0.00010 0.00008 0.00074 D114 -3.13964 0.00000 0.00006 -0.00008 -0.00002 -3.13966 D115 3.14045 0.00000 -0.00001 0.00015 0.00014 3.14059 D116 0.00015 0.00000 0.00006 -0.00003 0.00003 0.00018 D117 -0.00065 -0.00000 -0.00002 -0.00009 -0.00011 -0.00076 D118 -3.14067 -0.00000 -0.00012 0.00009 -0.00003 -3.14071 D119 3.13698 -0.00000 0.00001 -0.00010 -0.00009 3.13689 D120 -0.00304 -0.00000 -0.00009 0.00007 -0.00002 -0.00306 D121 0.00189 0.00000 0.00001 0.00003 0.00004 0.00193 D122 -3.14128 0.00000 0.00011 -0.00014 -0.00003 -3.14131 D123 -3.14099 0.00000 -0.00006 0.00021 0.00015 -3.14085 D124 -0.00097 0.00000 0.00004 0.00003 0.00007 -0.00090 Item Value Threshold Converged? Maximum Force 0.000339 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.061671 0.000006 NO RMS Displacement 0.010523 0.000004 NO Predicted change in Energy=-1.032791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750496 -1.743604 2.569164 2 9 0 -3.548585 -1.089336 1.743497 3 9 0 -7.007449 -1.093755 -1.405136 4 8 0 -0.860885 0.257916 -1.271376 5 7 0 -2.113905 2.041995 0.700126 6 7 0 1.540665 -1.028591 0.244403 7 7 0 -1.813535 2.735750 -0.422414 8 7 0 -3.474060 3.754427 0.703180 9 7 0 8.625553 0.994849 -1.653668 10 6 0 -1.553085 -0.222244 -0.142354 11 6 0 -0.891824 -1.573927 0.265867 12 6 0 -1.419055 0.803860 1.005966 13 6 0 -3.031746 -0.458394 -0.478414 14 6 0 -0.810921 -2.535716 -0.923281 15 6 0 0.475122 -1.400286 0.878625 16 6 0 -3.959475 -0.878426 0.470126 17 6 0 -3.513891 -0.264645 -1.771718 18 6 0 2.647614 -0.985291 1.067874 19 6 0 -5.295343 -1.099517 0.194402 20 6 0 -4.847648 -0.473258 -2.101275 21 6 0 -3.105787 2.663973 1.352270 22 6 0 2.405861 -1.339596 2.363942 23 6 0 -5.715216 -0.887069 -1.106998 24 6 0 3.942474 -0.569101 0.498715 25 6 0 -2.657648 3.749163 -0.376533 26 6 0 5.126381 -0.638663 1.241472 27 6 0 3.996600 -0.091562 -0.814558 28 6 0 6.331494 -0.236909 0.693552 29 6 0 5.197212 0.311815 -1.373355 30 6 0 6.371935 0.241779 -0.619713 31 6 0 7.618697 0.658347 -1.192453 32 1 0 -1.537106 -2.011756 1.031238 33 1 0 -0.361853 1.029751 1.151964 34 1 0 -1.835120 0.415959 1.933975 35 1 0 -0.154004 -2.130219 -1.692293 36 1 0 -1.799611 -2.700249 -1.355822 37 1 0 -0.414182 -3.499807 -0.597990 38 1 0 -1.047257 1.213011 -1.348817 39 1 0 -2.812245 0.051108 -2.533185 40 1 0 -5.978598 -1.424723 0.968251 41 1 0 -5.213967 -0.320856 -3.109048 42 1 0 -3.516809 2.296202 2.281471 43 1 0 3.092942 -1.379254 3.195297 44 1 0 -2.678570 4.507529 -1.146105 45 1 0 5.114025 -1.016733 2.257059 46 1 0 3.081092 -0.040149 -1.390200 47 1 0 7.243259 -0.295272 1.276418 48 1 0 5.229552 0.682297 -2.391366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426273 0.000000 3 F 8.740886 4.677356 0.000000 4 O 4.620864 4.257732 6.294852 0.000000 5 N 5.101848 3.598912 6.181572 2.939356 0.000000 6 N 2.557366 5.305793 8.706061 3.117713 4.795005 7 N 5.965602 4.725765 6.527450 2.787102 1.353371 8 N 7.180328 4.954781 6.358829 4.790943 2.186882 9 N 9.346013 12.809926 15.773864 9.522695 11.044130 10 C 3.869541 2.879289 5.666061 1.408682 2.480135 11 C 2.833934 3.078409 6.357963 2.391595 3.841479 12 C 3.693252 2.943305 6.375305 2.407467 1.452354 13 C 5.024425 2.366876 4.131430 2.419613 2.912617 14 C 3.906742 4.086383 6.380314 2.815679 5.028783 15 C 1.746889 4.127337 7.829330 3.026063 4.310943 16 C 5.228606 1.354543 3.585125 3.731670 3.462353 17 C 6.262233 3.610825 3.609260 2.749882 3.659311 18 C 2.535343 6.233793 9.967337 4.396274 5.654358 19 C 6.527366 2.334729 2.343047 4.863697 4.499600 20 C 7.400405 4.104801 2.352524 4.137345 4.652709 21 C 5.981512 3.799535 6.078387 4.208588 1.340141 22 C 1.716267 5.991912 10.142821 5.141908 5.884873 23 C 7.486872 3.586158 1.342189 4.990245 4.981421 24 C 3.981827 7.611577 11.126578 5.185503 6.598342 25 C 7.103735 5.357179 6.590346 4.027146 2.090280 26 C 4.704469 8.701159 12.427449 6.554816 7.739556 27 C 4.971519 8.029260 11.065364 4.891419 6.647150 28 C 6.077466 9.972211 13.530192 7.472357 8.747469 29 C 6.288202 9.389727 12.285374 6.059195 7.793926 30 C 6.761010 10.284617 13.468796 7.262135 8.774522 31 C 8.190929 11.678287 14.732252 8.489398 10.010988 32 H 2.769521 2.324697 6.058325 3.303138 4.107947 33 H 3.307154 3.872429 7.430477 2.591783 2.073278 34 H 3.428204 2.288702 6.338919 3.353862 2.060121 35 H 4.373512 4.940776 6.937321 2.525875 5.193482 36 H 4.777419 3.906370 5.450214 3.104687 5.178280 37 H 3.804154 4.595369 7.064825 3.843628 5.940180 38 H 5.227242 4.595634 6.391262 0.976185 2.454204 39 H 6.476733 4.486961 4.492543 2.332967 3.860778 40 H 6.924255 2.572635 2.607881 5.834225 5.198642 41 H 8.357100 5.187606 2.591769 4.760393 5.450069 42 H 5.883256 3.428163 6.104708 4.881728 2.129182 43 H 2.451906 6.804532 11.102405 6.185809 6.711339 44 H 8.039799 6.358587 7.083832 4.623730 3.131496 45 H 4.434652 8.678124 12.662850 7.055079 8.001427 46 H 4.900000 7.407663 10.143420 3.955015 5.974343 47 H 6.776786 10.831094 14.522775 8.513191 9.661855 48 H 7.110119 9.863643 12.404483 6.207084 8.082850 6 7 8 9 10 6 N 0.000000 7 N 5.085821 0.000000 8 N 6.945157 2.249890 0.000000 9 N 7.608720 10.654637 12.632126 0.000000 10 C 3.220414 2.982616 4.496552 10.361952 0.000000 11 C 2.492961 4.460561 5.937217 10.043091 1.559153 12 C 3.563398 2.434766 3.608402 10.392511 1.545798 13 C 4.664176 3.419025 4.397689 11.806174 1.534647 14 C 3.027353 5.389291 7.021651 10.101752 2.552021 15 C 1.294518 4.902801 6.495990 8.864463 2.558087 16 C 5.506818 4.296970 4.664039 12.899713 2.568350 17 C 5.495170 3.703269 4.720131 12.205177 2.549781 18 C 1.380332 5.997413 7.750666 6.860284 4.437653 19 C 6.836559 5.216581 5.209289 14.198347 3.858433 20 C 6.827968 4.724632 5.255952 13.560340 3.841162 21 C 6.037543 2.196490 1.321375 12.224810 3.602087 22 C 2.310353 6.494269 7.954915 7.763722 4.816975 23 C 7.382014 5.368108 5.462875 14.474050 4.323872 24 C 2.458555 6.700908 8.587180 5.386085 5.543686 25 C 6.390487 1.319710 1.353638 11.684517 4.128797 26 C 3.742131 7.894151 9.672465 4.826428 6.834006 27 C 2.833908 6.473418 8.538496 4.828209 5.591774 28 C 4.876529 8.742058 10.586772 3.505621 7.928779 29 C 4.217128 7.478658 9.557956 3.506940 6.882376 30 C 5.069685 8.559249 10.537189 2.591326 7.952932 31 C 6.469373 9.688940 11.671691 1.157459 9.273604 32 H 3.325417 4.972759 6.091656 10.932888 2.140077 33 H 2.946186 2.737971 4.160661 9.415214 2.159116 34 H 4.041943 3.306731 3.917441 11.073932 2.190431 35 H 2.799336 5.295686 7.168690 9.319236 2.828447 36 H 4.063571 5.515572 6.978976 11.064652 2.770161 37 H 3.261589 6.393058 7.979962 10.150527 3.499590 38 H 3.776304 1.940139 4.069257 9.680071 1.942001 39 H 5.275279 3.558101 4.962522 11.510317 2.715930 40 H 7.564403 6.049068 5.759042 15.033629 4.718534 41 H 7.574403 5.303186 5.845365 13.977894 4.713073 42 H 6.386075 3.225731 2.149244 12.830269 4.009203 43 H 3.352655 7.354903 8.700047 7.730369 5.836450 44 H 7.098175 2.100289 2.149377 11.848195 4.964371 45 H 4.101198 8.321767 9.946543 5.627707 7.130130 46 H 2.453948 5.709606 7.858184 5.646387 4.802694 47 H 5.841437 9.700446 11.471250 3.487199 8.910326 48 H 4.845854 7.595954 9.734837 3.489227 7.202806 11 12 13 14 15 11 C 0.000000 12 C 2.545505 0.000000 13 C 2.525398 2.529317 0.000000 14 C 1.531553 3.904433 3.073311 0.000000 15 C 1.508034 2.909018 3.876447 2.487965 0.000000 16 C 3.152131 3.093695 1.391703 3.821203 4.483845 17 C 3.569483 3.639446 1.393785 3.630931 4.922014 18 C 3.676592 4.443275 5.909633 4.281353 2.219855 19 C 4.429577 4.393983 2.446955 4.839620 5.818667 20 C 4.739554 4.800128 2.435446 4.683649 6.170176 21 C 4.903234 2.534761 3.620230 6.122198 5.437413 22 C 3.915553 4.590042 6.198635 4.752286 2.436720 23 C 5.061783 5.077486 2.789246 5.177249 6.521226 24 C 4.943110 5.557726 7.043209 5.337079 3.585768 25 C 5.645007 3.481411 4.225383 6.573358 6.156825 26 C 6.168088 6.706644 8.339397 6.598220 4.727149 27 C 5.221246 5.783200 7.045935 5.394253 4.120732 28 C 7.358455 7.826354 9.438900 7.675464 5.973675 29 C 6.581750 7.048282 8.313236 6.663982 5.504620 30 C 7.539445 7.978615 9.430770 7.707143 6.301888 31 C 8.918447 9.302429 10.732609 9.018478 7.717382 32 H 1.092647 2.818204 2.631716 2.149889 2.108613 33 H 2.800924 1.090880 3.464251 4.149802 2.584632 34 H 2.762615 1.088475 2.831260 4.233826 3.122456 35 H 2.165231 4.182078 3.542583 1.089654 2.745582 36 H 2.173144 4.242836 2.704425 1.091638 3.443410 37 H 2.164117 4.701489 4.014490 1.092102 2.716476 38 H 3.224653 2.418810 2.736675 3.780197 3.756123 39 H 3.763435 3.877268 2.128345 3.645373 4.955176 40 H 5.137205 5.075178 3.422071 5.614008 6.454388 41 H 5.625047 5.709614 3.420707 5.391660 7.030821 42 H 5.092260 2.873077 3.929384 6.398414 5.618499 43 H 4.949527 5.469668 7.201106 5.791392 3.495767 44 H 6.493861 4.464857 5.023040 7.290066 6.996255 45 H 6.351814 6.896444 8.610932 6.893972 4.854546 46 H 4.569364 5.167716 6.194600 4.646895 3.713303 47 H 8.296731 8.735955 10.425055 8.644540 6.869277 48 H 7.044336 7.467303 8.556261 6.999870 6.134704 16 17 18 19 20 16 C 0.000000 17 C 2.366672 0.000000 18 C 6.634934 6.822519 0.000000 19 C 1.381827 2.781404 7.991656 0.000000 20 C 2.750475 1.389617 8.153812 2.421315 0.000000 21 C 3.749074 4.301471 6.819064 4.505404 4.980289 22 C 6.657081 7.300867 1.365199 8.004566 8.561665 23 C 2.360090 2.382246 8.641565 1.383861 1.382932 24 C 7.908053 7.800317 1.474388 9.258035 9.167081 25 C 4.881205 4.334783 7.255837 5.549152 5.059612 26 C 9.121690 9.158247 2.508898 10.484324 10.520578 27 C 8.097450 7.573215 2.482350 9.400753 8.945504 28 C 10.313366 10.149381 3.777720 11.669472 11.525630 29 C 9.415945 8.739240 3.760656 10.702496 10.101753 30 C 10.448954 9.965597 4.268983 11.772307 11.339548 31 C 11.797453 11.185793 5.702832 13.106711 12.550547 32 H 2.732609 3.849238 4.308928 3.956869 4.810332 33 H 4.129035 4.489846 3.622756 5.458024 5.741512 34 H 2.886377 4.124761 4.775829 4.158837 5.113637 35 H 4.552433 3.843893 4.096151 5.572731 4.994304 36 H 3.364244 3.007307 5.347261 4.145561 3.847820 37 H 4.536697 4.631642 4.297963 5.496818 5.574539 38 H 4.020407 2.906302 4.932038 5.076961 4.225242 39 H 3.346647 1.082515 6.622070 3.863864 2.145780 40 H 2.150215 3.863676 8.637972 1.082330 3.406805 41 H 3.833421 2.163763 8.927072 3.394955 1.083062 42 H 3.681737 4.794402 7.088098 4.364624 5.352524 43 H 7.577200 8.340493 2.208947 8.913301 9.587881 44 H 5.767272 4.884956 7.964987 6.331147 5.515931 45 H 9.248820 9.551838 2.738308 10.612085 10.886936 46 H 7.330287 6.609822 2.668956 8.590569 7.972335 47 H 11.246840 11.180712 4.651834 12.610872 12.555099 48 H 9.749985 8.816374 4.627482 10.983372 10.147385 21 22 23 24 25 21 C 0.000000 22 C 6.886967 0.000000 23 C 5.046486 8.843309 0.000000 24 C 7.801238 2.536516 9.795428 0.000000 25 C 2.089790 7.684061 5.601513 7.935683 0.000000 26 C 8.870641 3.025305 11.095821 1.399343 9.080862 27 C 7.920354 3.767081 9.748729 1.398448 7.695586 28 C 9.895014 4.406440 12.197865 2.419861 9.891335 29 C 9.049943 4.948352 10.981319 2.419716 8.631792 30 C 9.979126 5.208904 12.149525 2.794761 9.689904 31 C 11.203245 6.619167 13.423444 4.228627 10.762069 32 H 4.942294 4.216028 4.826342 5.691278 6.035364 33 H 3.199997 3.839653 6.118464 4.637919 3.873264 34 H 2.646988 4.610072 5.099073 6.034145 4.138266 35 H 6.400521 4.861177 5.728444 4.900892 6.524307 36 H 6.149369 5.777025 4.322210 6.399426 6.579525 37 H 7.002888 4.625170 5.931817 5.363978 7.591426 38 H 3.693062 5.676654 5.124320 5.611302 3.157651 39 H 4.691481 7.290030 3.367703 7.429893 4.283767 40 H 5.011781 8.500256 2.159885 9.968963 6.293349 41 H 5.766888 9.436802 2.140105 9.844694 5.528695 42 H 1.080560 6.950098 5.142755 8.187130 3.148688 43 H 7.626839 1.079260 9.815072 2.941021 8.492814 44 H 3.134181 8.506512 6.190673 8.503871 1.080647 45 H 9.051605 2.729435 11.340466 2.159787 9.489387 46 H 7.287722 4.029650 8.841522 2.142375 6.951226 47 H 10.764090 5.066926 13.189123 3.402202 10.822091 48 H 9.349852 5.888483 11.131058 3.402224 8.699031 26 27 28 29 30 26 C 0.000000 27 C 2.408938 0.000000 28 C 1.383446 2.783389 0.000000 29 C 2.783118 1.384355 2.420702 0.000000 30 C 2.406366 2.406512 1.398372 1.397446 0.000000 31 C 3.717239 3.718166 2.452629 2.452835 1.433867 32 H 6.806735 6.141336 8.073351 7.518783 8.387908 33 H 5.736926 4.911279 6.827552 6.147835 7.007399 34 H 7.074905 6.466913 8.286041 7.771935 8.596942 35 H 6.222072 4.706810 7.165094 5.890736 7.026001 36 H 7.678896 6.379207 8.739729 7.617636 8.716167 37 H 6.501354 5.578354 7.603863 6.827693 7.749279 38 H 6.946373 5.237159 7.792272 6.309212 7.517931 39 H 8.817346 7.023845 9.700657 8.097196 9.383330 40 H 11.136116 10.220581 12.370316 11.549780 12.563221 41 H 11.222781 9.494830 12.155842 10.573815 11.863662 42 H 9.186935 8.469837 10.292095 9.655554 10.508320 43 H 2.915610 4.307398 4.248753 5.306623 5.285248 44 H 9.648890 8.112919 10.347719 8.926567 10.019249 45 H 1.083747 3.396971 2.129533 3.866765 3.382604 46 H 3.386314 1.082665 3.865987 2.145257 3.391575 47 H 2.144834 3.867101 1.083722 3.402375 2.154749 48 H 3.866922 2.146008 3.402342 1.083812 2.153566 31 32 33 34 35 31 C 0.000000 32 H 9.793007 0.000000 33 H 8.326068 3.262907 0.000000 34 H 9.960319 2.607211 1.777301 0.000000 35 H 8.272897 3.056898 4.256572 4.739092 0.000000 36 H 10.000570 2.498197 4.719008 4.531532 1.773745 37 H 9.064809 2.475811 4.856127 4.874745 1.772276 38 H 8.685094 4.037788 2.599474 3.468824 3.477508 39 H 10.534270 4.311206 4.532382 4.587310 3.539990 40 H 13.924591 4.480560 6.132374 4.635638 6.442213 41 H 13.011896 5.789681 6.597225 6.114866 5.557357 42 H 11.779228 4.903143 3.582379 2.546399 6.833189 43 H 6.624698 5.149811 4.681252 5.394396 5.915669 44 H 10.993273 6.967413 4.768987 5.190303 7.122602 45 H 4.580219 6.835954 5.949334 7.102648 6.677527 46 H 4.595308 5.574796 4.411479 5.952085 3.863354 47 H 2.673138 8.949930 7.720680 9.129907 8.179228 48 H 2.673196 8.047347 6.628704 8.287889 6.114051 36 37 38 39 40 36 H 0.000000 37 H 1.770033 0.000000 38 H 3.984933 4.814060 0.000000 39 H 3.159363 4.701561 2.422381 0.000000 40 H 4.948960 6.141808 6.053475 4.946101 0.000000 41 H 4.515876 6.280850 4.776257 2.497648 4.292732 42 H 6.414297 7.177139 4.522276 5.358897 4.650831 43 H 6.811372 5.584415 6.671585 8.350608 9.341018 44 H 7.264201 8.339383 3.681864 4.669213 7.110014 45 H 7.980320 6.699107 7.479004 9.322686 11.174693 46 H 5.558649 4.981342 4.314555 6.003845 9.463472 47 H 9.720396 8.509926 8.826065 10.758541 13.273587 48 H 7.869124 7.249684 6.384896 8.067776 11.889036 41 42 43 44 45 41 H 0.000000 42 H 6.227924 0.000000 43 H 10.481875 7.617930 0.000000 44 H 5.796092 4.164239 9.317313 0.000000 45 H 11.659622 9.244861 2.257541 10.140194 0.000000 46 H 8.475921 7.903924 4.777041 7.342660 4.288244 47 H 13.206644 11.113278 4.699175 11.286195 2.452713 48 H 10.516105 10.046837 6.326602 8.872512 4.950546 46 47 48 46 H 0.000000 47 H 4.949704 0.000000 48 H 2.477931 4.296893 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746009 0.0627721 0.0596348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8176739790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000936 0.000021 -0.000901 Rot= 1.000000 -0.000092 -0.000014 -0.000046 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2279 79. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77575863 A.U. after 9 cycles NFock= 9 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 0.000018107 0.000012040 -0.000074433 2 9 -0.000026034 -0.000026542 0.000013694 3 9 0.000047687 0.000023557 0.000017294 4 8 0.000036292 0.000032761 -0.000003544 5 7 -0.000041795 -0.000070472 0.000132930 6 7 -0.000067246 -0.000095588 0.000074228 7 7 -0.000325675 0.000099445 -0.000042069 8 7 0.000302838 -0.000212607 -0.000102363 9 7 -0.000006496 0.000004937 -0.000023007 10 6 0.000010787 0.000096119 -0.000035696 11 6 0.000017192 -0.000117459 0.000026842 12 6 0.000106368 0.000037658 0.000127191 13 6 -0.000055634 0.000017889 -0.000023620 14 6 -0.000010651 -0.000120570 -0.000076352 15 6 -0.000116668 0.000104537 0.000035206 16 6 -0.000077780 -0.000020903 0.000019429 17 6 -0.000052935 0.000036830 -0.000040140 18 6 -0.000006552 0.000000473 0.000094344 19 6 0.000085697 0.000014562 0.000078850 20 6 0.000011188 -0.000006838 0.000013126 21 6 -0.000103412 -0.000235727 0.000305265 22 6 0.000088921 0.000012658 -0.000002675 23 6 -0.000059271 -0.000023717 -0.000077162 24 6 0.000068152 -0.000041303 0.000077589 25 6 0.000117162 0.000407341 -0.000307724 26 6 0.000069182 0.000016648 0.000019721 27 6 0.000046586 0.000083295 -0.000219949 28 6 -0.000046521 -0.000054788 0.000115950 29 6 -0.000059246 -0.000011493 -0.000002294 30 6 -0.000015213 0.000029358 -0.000108120 31 6 -0.000036089 -0.000017100 0.000065477 32 1 0.000026566 0.000002118 -0.000007643 33 1 0.000000609 0.000021070 0.000035406 34 1 -0.000004035 -0.000001183 -0.000050488 35 1 -0.000005071 -0.000002206 0.000013096 36 1 0.000052842 -0.000024069 0.000001528 37 1 -0.000011087 0.000006895 -0.000019744 38 1 -0.000036705 0.000032170 -0.000064816 39 1 0.000001925 0.000024566 0.000019721 40 1 -0.000016253 -0.000007180 0.000004944 41 1 -0.000012523 0.000003491 -0.000019139 42 1 -0.000007492 -0.000041046 0.000018218 43 1 0.000049760 -0.000015295 0.000005019 44 1 0.000006983 0.000012561 -0.000042466 45 1 -0.000002749 -0.000001898 0.000018670 46 1 0.000049256 0.000010839 0.000015446 47 1 0.000004137 -0.000010295 0.000027870 48 1 -0.000015100 0.000014462 -0.000033609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407341 RMS 0.000085831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373266 RMS 0.000065298 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= -6.81D-06 DEPred=-1.03D-05 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 5.7432D-01 1.1784D-01 Trust test= 6.60D-01 RLast= 3.93D-02 DXMaxT set to 3.41D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00330 0.00378 0.00629 0.00676 0.00724 Eigenvalues --- 0.01008 0.01103 0.01265 0.01508 0.01629 Eigenvalues --- 0.01636 0.01643 0.01705 0.01782 0.01805 Eigenvalues --- 0.02011 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02200 0.02211 0.02211 0.02218 0.02223 Eigenvalues --- 0.02237 0.02242 0.02265 0.02269 0.02303 Eigenvalues --- 0.02306 0.02317 0.02380 0.02497 0.02529 Eigenvalues --- 0.02584 0.02632 0.02992 0.03867 0.04763 Eigenvalues --- 0.04899 0.05148 0.05506 0.05579 0.05669 Eigenvalues --- 0.05822 0.06651 0.07525 0.09278 0.12784 Eigenvalues --- 0.14357 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16047 0.16129 0.16893 Eigenvalues --- 0.17402 0.19016 0.19199 0.21844 0.22283 Eigenvalues --- 0.22515 0.22983 0.23286 0.23592 0.23743 Eigenvalues --- 0.24166 0.24452 0.24616 0.24818 0.24970 Eigenvalues --- 0.24999 0.25000 0.25000 0.25096 0.25862 Eigenvalues --- 0.26225 0.27508 0.29029 0.29391 0.29499 Eigenvalues --- 0.30295 0.31527 0.32609 0.33715 0.34556 Eigenvalues --- 0.34611 0.34679 0.34742 0.34960 0.35187 Eigenvalues --- 0.35356 0.35447 0.35520 0.35528 0.35622 Eigenvalues --- 0.35671 0.35714 0.35762 0.35903 0.36059 Eigenvalues --- 0.36437 0.39415 0.40319 0.42138 0.42711 Eigenvalues --- 0.43200 0.43303 0.44135 0.45875 0.46505 Eigenvalues --- 0.46742 0.47082 0.47358 0.47781 0.48060 Eigenvalues --- 0.48119 0.48530 0.48880 0.49915 0.52117 Eigenvalues --- 0.52799 0.52990 0.55065 0.55921 0.60971 Eigenvalues --- 0.62431 0.65929 1.29518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.31173038D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99859 0.24206 0.00579 -0.16185 -0.03257 RFO-DIIS coefs: -0.05201 Iteration 1 RMS(Cart)= 0.00597874 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30114 -0.00000 -0.00041 0.00017 -0.00024 3.30090 R2 3.24327 0.00005 -0.00026 0.00032 0.00006 3.24334 R3 2.55972 0.00001 -0.00024 0.00017 -0.00007 2.55965 R4 2.53637 -0.00005 0.00040 -0.00034 0.00007 2.53644 R5 2.66202 0.00008 0.00023 -0.00002 0.00021 2.66223 R6 1.84472 0.00004 0.00004 0.00003 0.00007 1.84480 R7 2.55750 0.00029 -0.00018 0.00048 0.00030 2.55780 R8 2.74455 0.00001 0.00021 -0.00007 0.00015 2.74470 R9 2.53250 -0.00011 -0.00015 -0.00006 -0.00021 2.53229 R10 2.44628 -0.00001 0.00026 -0.00021 0.00005 2.44633 R11 2.60845 0.00011 -0.00011 0.00014 0.00003 2.60848 R12 2.49389 -0.00008 0.00002 -0.00008 -0.00006 2.49383 R13 2.49704 0.00017 0.00013 0.00008 0.00021 2.49725 R14 2.55800 0.00005 -0.00002 -0.00001 -0.00002 2.55798 R15 2.18728 0.00000 0.00003 -0.00005 -0.00002 2.18726 R16 2.94637 0.00024 -0.00074 0.00104 0.00029 2.94667 R17 2.92114 0.00005 -0.00025 0.00027 0.00001 2.92115 R18 2.90006 0.00014 -0.00008 0.00016 0.00007 2.90013 R19 2.89422 0.00015 -0.00009 0.00027 0.00018 2.89440 R20 2.84977 0.00007 -0.00009 0.00021 0.00011 2.84988 R21 2.06480 -0.00002 0.00002 -0.00001 0.00001 2.06481 R22 2.06146 0.00001 0.00003 -0.00002 0.00001 2.06148 R23 2.05692 -0.00004 -0.00000 0.00001 0.00001 2.05693 R24 2.62994 0.00009 0.00013 -0.00003 0.00010 2.63004 R25 2.63387 0.00005 -0.00011 0.00006 -0.00006 2.63381 R26 2.05915 -0.00002 0.00008 -0.00012 -0.00004 2.05911 R27 2.06290 -0.00005 -0.00002 -0.00001 -0.00002 2.06287 R28 2.06377 -0.00001 0.00002 -0.00002 0.00000 2.06377 R29 2.61128 -0.00005 0.00009 -0.00012 -0.00003 2.61125 R30 2.62600 -0.00000 0.00010 -0.00004 0.00006 2.62606 R31 2.04566 -0.00001 -0.00000 0.00000 0.00000 2.04566 R32 2.57985 -0.00007 0.00012 -0.00013 -0.00002 2.57983 R33 2.78619 0.00007 -0.00009 0.00016 0.00007 2.78626 R34 2.61512 0.00006 -0.00013 0.00016 0.00003 2.61515 R35 2.04531 0.00002 -0.00002 0.00003 0.00001 2.04531 R36 2.61336 -0.00001 -0.00011 0.00004 -0.00006 2.61330 R37 2.04669 0.00002 -0.00005 0.00005 0.00000 2.04669 R38 2.04196 0.00003 -0.00005 0.00011 0.00006 2.04202 R39 2.03951 0.00004 -0.00004 0.00007 0.00003 2.03954 R40 2.64438 0.00002 0.00008 -0.00008 -0.00000 2.64437 R41 2.64268 0.00019 -0.00020 0.00030 0.00009 2.64278 R42 2.04213 0.00004 -0.00005 0.00012 0.00007 2.04220 R43 2.61433 -0.00010 0.00008 -0.00017 -0.00009 2.61425 R44 2.04798 0.00002 -0.00006 0.00011 0.00005 2.04803 R45 2.61605 -0.00009 0.00012 -0.00014 -0.00002 2.61603 R46 2.04594 -0.00005 0.00005 -0.00008 -0.00004 2.04590 R47 2.64254 0.00012 -0.00008 0.00016 0.00008 2.64261 R48 2.04794 0.00002 -0.00004 0.00006 0.00002 2.04796 R49 2.64079 0.00003 -0.00001 -0.00000 -0.00002 2.64077 R50 2.04811 0.00003 -0.00006 0.00010 0.00003 2.04814 R51 2.70962 -0.00006 0.00003 -0.00003 -0.00001 2.70961 A1 1.56086 0.00010 -0.00001 0.00024 0.00023 1.56109 A2 1.87891 0.00006 -0.00056 0.00060 0.00004 1.87895 A3 2.10074 0.00010 -0.00006 0.00034 0.00028 2.10102 A4 1.90708 -0.00002 0.00018 -0.00024 -0.00006 1.90702 A5 2.27481 -0.00009 -0.00013 -0.00006 -0.00020 2.27462 A6 1.95716 0.00008 -0.00033 0.00047 0.00014 1.95731 A7 1.79553 0.00023 -0.00059 0.00115 0.00056 1.79609 A8 1.79314 0.00037 -0.00082 0.00164 0.00082 1.79396 A9 1.87229 0.00006 -0.00046 0.00075 0.00029 1.87257 A10 1.90342 0.00001 -0.00035 0.00035 0.00000 1.90342 A11 1.92879 -0.00004 0.00013 -0.00010 0.00003 1.92882 A12 1.92218 -0.00009 -0.00011 -0.00002 -0.00013 1.92205 A13 1.90983 0.00004 0.00055 -0.00047 0.00008 1.90991 A14 1.92662 0.00002 0.00022 -0.00047 -0.00025 1.92637 A15 1.94286 0.00012 0.00019 0.00018 0.00037 1.94323 A16 1.97251 -0.00004 -0.00035 0.00042 0.00008 1.97259 A17 1.85492 -0.00003 0.00015 -0.00022 -0.00007 1.85485 A18 1.91762 -0.00002 -0.00002 0.00021 0.00019 1.91781 A19 1.90015 -0.00002 -0.00001 -0.00014 -0.00015 1.90000 A20 1.87217 -0.00001 0.00005 -0.00052 -0.00047 1.87170 A21 1.94763 0.00004 -0.00033 0.00047 0.00014 1.94777 A22 1.89158 -0.00001 0.00007 0.00001 0.00007 1.89166 A23 1.87598 -0.00003 -0.00002 -0.00016 -0.00017 1.87581 A24 1.89748 0.00001 0.00020 -0.00006 0.00014 1.89762 A25 1.94298 -0.00002 0.00019 -0.00037 -0.00018 1.94279 A26 1.90724 0.00000 -0.00011 0.00012 0.00000 1.90725 A27 2.14062 0.00003 -0.00006 -0.00014 -0.00020 2.14042 A28 2.11193 -0.00001 0.00004 0.00010 0.00014 2.11208 A29 2.03062 -0.00002 0.00002 0.00004 0.00006 2.03068 A30 1.92422 -0.00002 0.00040 -0.00046 -0.00006 1.92416 A31 1.93313 0.00005 -0.00001 0.00013 0.00012 1.93325 A32 1.92016 0.00001 -0.00008 0.00013 0.00005 1.92021 A33 1.89913 -0.00001 -0.00011 0.00009 -0.00002 1.89911 A34 1.89622 -0.00000 -0.00017 0.00014 -0.00003 1.89620 A35 1.89019 -0.00003 -0.00003 -0.00003 -0.00007 1.89012 A36 1.98319 -0.00012 0.00024 -0.00045 -0.00021 1.98298 A37 2.11003 0.00004 -0.00028 0.00033 0.00004 2.11007 A38 2.18965 0.00008 0.00006 0.00009 0.00014 2.18979 A39 2.07774 0.00005 0.00009 -0.00007 0.00001 2.07775 A40 2.04420 -0.00004 -0.00001 0.00007 0.00006 2.04426 A41 2.16125 -0.00000 -0.00007 0.00000 -0.00007 2.16118 A42 2.13083 0.00001 0.00003 -0.00005 -0.00001 2.13081 A43 2.05900 -0.00002 0.00036 -0.00033 0.00003 2.05903 A44 2.09333 0.00001 -0.00039 0.00038 -0.00002 2.09331 A45 2.00007 0.00000 0.00009 -0.00007 0.00002 2.00009 A46 2.07471 0.00010 -0.00007 0.00021 0.00014 2.07485 A47 2.20839 -0.00010 -0.00003 -0.00013 -0.00016 2.20823 A48 2.04474 0.00001 -0.00006 0.00005 -0.00001 2.04473 A49 2.11261 0.00000 -0.00006 0.00008 0.00001 2.11263 A50 2.12583 -0.00001 0.00013 -0.00013 -0.00001 2.12582 A51 2.06751 -0.00001 -0.00011 0.00007 -0.00004 2.06746 A52 2.12254 0.00001 -0.00013 0.00012 -0.00001 2.12253 A53 2.09313 -0.00000 0.00025 -0.00019 0.00006 2.09319 A54 1.92863 -0.00023 0.00038 -0.00083 -0.00045 1.92817 A55 2.14365 0.00009 0.00000 0.00025 0.00025 2.14390 A56 2.21090 0.00014 -0.00038 0.00058 0.00020 2.21109 A57 1.92347 -0.00006 0.00000 -0.00020 -0.00019 1.92328 A58 2.10979 0.00006 -0.00022 0.00038 0.00016 2.10995 A59 2.24990 0.00000 0.00022 -0.00018 0.00004 2.24994 A60 2.06845 -0.00001 -0.00010 0.00003 -0.00007 2.06839 A61 2.08331 -0.00000 -0.00009 0.00008 -0.00001 2.08330 A62 2.13143 0.00001 0.00018 -0.00011 0.00007 2.13150 A63 2.12245 -0.00013 0.00015 -0.00029 -0.00014 2.12230 A64 2.08622 0.00009 -0.00004 0.00016 0.00013 2.08635 A65 2.07452 0.00003 -0.00011 0.00013 0.00002 2.07454 A66 2.00037 -0.00036 0.00085 -0.00171 -0.00086 1.99951 A67 2.12530 0.00016 -0.00041 0.00078 0.00037 2.12567 A68 2.15751 0.00021 -0.00044 0.00093 0.00049 2.15800 A69 2.10869 -0.00002 0.00005 -0.00007 -0.00001 2.10867 A70 2.10030 0.00001 0.00006 -0.00006 0.00001 2.10031 A71 2.07417 0.00001 -0.00012 0.00012 0.00001 2.07418 A72 2.10846 -0.00002 0.00013 -0.00014 -0.00001 2.10845 A73 2.07464 0.00003 0.00014 -0.00008 0.00006 2.07470 A74 2.10008 -0.00001 -0.00027 0.00022 -0.00005 2.10003 A75 2.09042 -0.00001 -0.00002 0.00003 0.00001 2.09043 A76 2.09928 -0.00002 -0.00008 0.00002 -0.00005 2.09923 A77 2.09348 0.00003 0.00009 -0.00005 0.00004 2.09352 A78 2.09065 -0.00004 -0.00006 0.00004 -0.00002 2.09063 A79 2.09975 0.00000 -0.00005 0.00002 -0.00003 2.09972 A80 2.09279 0.00004 0.00011 -0.00006 0.00005 2.09284 A81 2.09361 0.00006 0.00000 0.00001 0.00002 2.09363 A82 2.09408 -0.00003 0.00006 -0.00007 -0.00001 2.09406 A83 2.09550 -0.00002 -0.00006 0.00006 -0.00000 2.09549 A84 3.14064 0.00005 0.00005 0.00175 0.00180 3.14244 A85 3.14103 0.00001 -0.00002 0.00028 0.00026 3.14129 D1 0.00633 0.00000 -0.00006 0.00034 0.00028 0.00661 D2 3.12230 -0.00002 0.00035 -0.00106 -0.00070 3.12159 D3 -0.00451 0.00000 -0.00019 0.00022 0.00002 -0.00449 D4 3.13047 0.00001 -0.00022 0.00044 0.00021 3.13069 D5 -2.80844 0.00001 -0.00054 -0.00179 -0.00234 -2.81077 D6 -0.72694 -0.00006 -0.00113 -0.00120 -0.00233 -0.72927 D7 1.39393 -0.00006 -0.00100 -0.00163 -0.00262 1.39130 D8 3.10888 0.00008 0.00045 0.00166 0.00211 3.11099 D9 -0.00057 0.00007 0.00061 0.00074 0.00135 0.00077 D10 -0.98636 0.00001 0.00253 -0.00033 0.00220 -0.98416 D11 1.10246 0.00004 0.00261 -0.00011 0.00250 1.10496 D12 -3.12131 0.00002 0.00251 -0.00006 0.00245 -3.11886 D13 2.11543 0.00001 0.00233 0.00081 0.00315 2.11858 D14 -2.07893 0.00004 0.00242 0.00103 0.00345 -2.07548 D15 -0.01952 0.00003 0.00231 0.00109 0.00340 -0.01612 D16 -0.00419 -0.00007 -0.00056 -0.00053 -0.00109 -0.00528 D17 -3.13991 -0.00002 -0.00019 -0.00021 -0.00040 -3.14030 D18 -3.10940 -0.00007 -0.00038 -0.00159 -0.00196 -3.11137 D19 0.03807 -0.00003 -0.00001 -0.00126 -0.00127 0.03679 D20 -0.00625 -0.00001 0.00029 -0.00079 -0.00050 -0.00675 D21 -3.12085 0.00002 -0.00013 0.00067 0.00054 -3.12031 D22 0.00269 0.00001 -0.00046 0.00098 0.00053 0.00322 D23 -3.13337 -0.00000 -0.00008 0.00013 0.00005 -3.13332 D24 0.00520 -0.00006 -0.00048 -0.00073 -0.00121 0.00399 D25 -3.14081 -0.00001 -0.00014 0.00005 -0.00008 -3.14089 D26 0.00684 0.00003 0.00025 0.00008 0.00033 0.00717 D27 -3.14091 -0.00002 -0.00014 -0.00026 -0.00040 -3.14131 D28 -0.00763 0.00002 0.00016 0.00043 0.00059 -0.00704 D29 3.13847 -0.00003 -0.00019 -0.00037 -0.00056 3.13790 D30 -0.91543 0.00001 0.00423 0.00013 0.00436 -0.91107 D31 1.25243 0.00005 0.00408 0.00088 0.00496 1.25739 D32 -2.98192 -0.00001 0.00405 0.00034 0.00438 -2.97754 D33 -2.98483 0.00002 0.00498 -0.00071 0.00427 -2.98056 D34 -0.81696 0.00005 0.00482 0.00003 0.00486 -0.81211 D35 1.23186 -0.00001 0.00479 -0.00051 0.00429 1.23615 D36 1.17753 0.00003 0.00442 0.00019 0.00461 1.18214 D37 -2.93779 0.00006 0.00427 0.00094 0.00520 -2.93259 D38 -0.88896 0.00001 0.00424 0.00039 0.00463 -0.88433 D39 1.16812 0.00001 0.00062 -0.00014 0.00048 1.16860 D40 -0.91722 -0.00001 0.00061 -0.00040 0.00022 -0.91700 D41 -3.01908 -0.00001 0.00051 -0.00027 0.00024 -3.01885 D42 -3.06487 0.00003 -0.00021 0.00096 0.00076 -3.06411 D43 1.13298 0.00002 -0.00022 0.00071 0.00049 1.13347 D44 -0.96888 0.00001 -0.00032 0.00083 0.00051 -0.96837 D45 -0.95407 0.00003 0.00055 0.00006 0.00061 -0.95347 D46 -3.03941 0.00002 0.00054 -0.00020 0.00034 -3.03906 D47 1.14191 0.00002 0.00043 -0.00007 0.00036 1.14227 D48 -3.09246 0.00000 -0.00283 0.00070 -0.00213 -3.09459 D49 0.05458 -0.00001 -0.00258 0.00003 -0.00254 0.05204 D50 1.13278 -0.00008 -0.00267 0.00012 -0.00255 1.13023 D51 -2.00337 -0.00009 -0.00242 -0.00054 -0.00296 -2.00633 D52 -0.98537 -0.00000 -0.00304 0.00076 -0.00228 -0.98764 D53 2.16167 -0.00001 -0.00278 0.00009 -0.00269 2.15898 D54 1.12413 0.00000 -0.00100 0.00125 0.00025 1.12438 D55 -0.97885 -0.00000 -0.00111 0.00135 0.00024 -0.97861 D56 -3.06802 -0.00000 -0.00101 0.00122 0.00021 -3.06781 D57 -1.07443 -0.00001 -0.00067 0.00041 -0.00026 -1.07468 D58 3.10578 -0.00002 -0.00078 0.00051 -0.00027 3.10551 D59 1.01660 -0.00002 -0.00068 0.00039 -0.00030 1.01631 D60 -3.11995 0.00002 -0.00072 0.00101 0.00029 -3.11966 D61 1.06026 0.00001 -0.00083 0.00111 0.00028 1.06053 D62 -1.02892 0.00001 -0.00073 0.00098 0.00025 -1.02867 D63 1.94656 -0.00005 -0.00078 -0.00021 -0.00099 1.94558 D64 -1.22385 -0.00009 -0.00031 -0.00179 -0.00210 -1.22595 D65 -2.15501 0.00005 -0.00081 0.00050 -0.00030 -2.15532 D66 0.95776 0.00002 -0.00034 -0.00107 -0.00142 0.95634 D67 -0.09211 0.00002 -0.00080 0.00015 -0.00065 -0.09275 D68 3.02067 -0.00002 -0.00034 -0.00143 -0.00176 3.01890 D69 0.00013 -0.00001 -0.00045 0.00012 -0.00033 -0.00020 D70 -3.14059 -0.00000 -0.00005 -0.00024 -0.00029 -3.14088 D71 3.13652 -0.00000 -0.00070 0.00076 0.00006 3.13658 D72 -0.00421 0.00000 -0.00029 0.00040 0.00011 -0.00410 D73 3.14025 0.00000 0.00016 -0.00002 0.00014 3.14040 D74 0.00694 -0.00001 0.00020 -0.00007 0.00014 0.00707 D75 0.00378 -0.00001 0.00040 -0.00064 -0.00024 0.00354 D76 -3.12954 -0.00002 0.00044 -0.00069 -0.00025 -3.12979 D77 -3.13918 0.00001 0.00040 -0.00029 0.00011 -3.13907 D78 0.00264 0.00001 0.00030 -0.00025 0.00005 0.00269 D79 0.00156 0.00000 0.00001 0.00006 0.00006 0.00162 D80 -3.13981 -0.00000 -0.00010 0.00010 0.00000 -3.13981 D81 -0.00082 0.00001 -0.00022 0.00042 0.00020 -0.00062 D82 -3.14100 -0.00000 -0.00005 0.00008 0.00003 -3.14097 D83 3.13233 0.00001 -0.00026 0.00047 0.00021 3.13255 D84 -0.00784 0.00001 -0.00009 0.00012 0.00004 -0.00781 D85 0.00212 -0.00001 0.00040 -0.00071 -0.00031 0.00181 D86 -3.13218 -0.00002 0.00044 -0.00095 -0.00052 -3.13270 D87 3.13768 0.00001 -0.00000 0.00022 0.00022 3.13790 D88 0.00338 -0.00000 0.00003 -0.00002 0.00000 0.00339 D89 -3.02248 -0.00001 -0.00063 -0.00023 -0.00086 -3.02335 D90 0.11962 -0.00000 -0.00075 0.00008 -0.00067 0.11895 D91 0.12537 -0.00002 -0.00021 -0.00120 -0.00140 0.12396 D92 -3.01572 -0.00001 -0.00033 -0.00088 -0.00121 -3.01693 D93 3.14150 0.00001 -0.00011 0.00030 0.00020 -3.14149 D94 0.00172 -0.00001 0.00019 -0.00030 -0.00011 0.00160 D95 -0.00031 0.00001 -0.00001 0.00026 0.00025 -0.00006 D96 -3.14010 -0.00000 0.00030 -0.00035 -0.00005 -3.14015 D97 3.14135 -0.00001 0.00021 -0.00054 -0.00033 3.14102 D98 -0.00206 0.00000 -0.00009 0.00007 -0.00002 -0.00208 D99 -0.00163 -0.00000 0.00004 -0.00020 -0.00015 -0.00179 D100 3.13814 0.00001 -0.00026 0.00041 0.00015 3.13829 D101 -3.13539 0.00000 -0.00011 0.00017 0.00006 -3.13533 D102 0.01409 -0.00000 -0.00014 0.00013 -0.00001 0.01407 D103 0.00570 -0.00000 0.00001 -0.00014 -0.00013 0.00557 D104 -3.12801 -0.00001 -0.00002 -0.00018 -0.00020 -3.12822 D105 3.13659 -0.00000 0.00012 -0.00019 -0.00007 3.13652 D106 -0.00328 0.00000 0.00013 -0.00015 -0.00003 -0.00330 D107 -0.00451 0.00000 -0.00000 0.00012 0.00012 -0.00439 D108 3.13881 0.00001 0.00001 0.00015 0.00016 3.13897 D109 -0.00310 0.00000 -0.00002 0.00009 0.00006 -0.00304 D110 -3.14074 -0.00000 0.00000 -0.00002 -0.00002 -3.14076 D111 3.13072 0.00000 0.00001 0.00013 0.00014 3.13086 D112 -0.00691 0.00000 0.00003 0.00002 0.00005 -0.00686 D113 0.00074 -0.00000 0.00000 -0.00004 -0.00004 0.00071 D114 -3.13966 0.00000 -0.00004 0.00006 0.00001 -3.13965 D115 3.14059 -0.00000 -0.00000 -0.00008 -0.00008 3.14051 D116 0.00018 -0.00000 -0.00005 0.00002 -0.00003 0.00015 D117 -0.00076 0.00000 0.00002 -0.00001 0.00002 -0.00074 D118 -3.14071 -0.00000 0.00009 -0.00018 -0.00009 -3.14080 D119 3.13689 0.00000 -0.00000 0.00010 0.00010 3.13699 D120 -0.00306 -0.00000 0.00007 -0.00007 -0.00001 -0.00306 D121 0.00193 -0.00000 -0.00001 -0.00002 -0.00003 0.00189 D122 -3.14131 0.00000 -0.00008 0.00016 0.00008 -3.14123 D123 -3.14085 -0.00000 0.00003 -0.00011 -0.00008 -3.14093 D124 -0.00090 0.00000 -0.00004 0.00007 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000373 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.025721 0.000006 NO RMS Displacement 0.005979 0.000004 NO Predicted change in Energy=-2.641002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747748 -1.743744 2.565545 2 9 0 -3.541869 -1.093609 1.744042 3 9 0 -7.012580 -1.093026 -1.391525 4 8 0 -0.864892 0.256565 -1.279120 5 7 0 -2.112502 2.041877 0.695478 6 7 0 1.541217 -1.028539 0.242252 7 7 0 -1.818230 2.734136 -0.429785 8 7 0 -3.470131 3.755851 0.704395 9 7 0 8.628649 0.994949 -1.646025 10 6 0 -1.553671 -0.222853 -0.147557 11 6 0 -0.891352 -1.574409 0.259966 12 6 0 -1.416160 0.804072 0.999627 13 6 0 -3.033480 -0.458903 -0.478776 14 6 0 -0.808223 -2.535413 -0.929786 15 6 0 0.474615 -1.400054 0.874849 16 6 0 -3.957594 -0.880611 0.472626 17 6 0 -3.520491 -0.262947 -1.769889 18 6 0 2.646976 -0.985107 1.067339 19 6 0 -5.294446 -1.101378 0.201523 20 6 0 -4.855455 -0.471314 -2.094829 21 6 0 -3.100094 2.665288 1.352522 22 6 0 2.403477 -1.339750 2.362977 23 6 0 -5.719170 -0.886893 -1.097986 24 6 0 3.942789 -0.569035 0.500172 25 6 0 -2.659969 3.749295 -0.379993 26 6 0 5.125246 -0.637653 1.245322 27 6 0 3.999329 -0.092403 -0.813381 28 6 0 6.331278 -0.236023 0.699451 29 6 0 5.200917 0.310863 -1.370134 30 6 0 6.374167 0.241677 -0.614139 31 6 0 7.621928 0.658219 -1.184706 32 1 0 -1.536916 -2.013570 1.024340 33 1 0 -0.358567 1.030361 1.142192 34 1 0 -1.829208 0.416552 1.929149 35 1 0 -0.150784 -2.128790 -1.697724 36 1 0 -1.796208 -2.700629 -1.363649 37 1 0 -0.410971 -3.499371 -0.604725 38 1 0 -1.053240 1.211200 -1.357933 39 1 0 -2.821798 0.054365 -2.533420 40 1 0 -5.974792 -1.427926 0.977371 41 1 0 -5.225568 -0.317211 -3.100958 42 1 0 -3.506379 2.298980 2.284415 43 1 0 3.089455 -1.379815 3.195244 44 1 0 -2.684398 4.506948 -1.150215 45 1 0 5.110987 -1.014833 2.261242 46 1 0 3.084962 -0.041563 -1.390848 47 1 0 7.241893 -0.293649 1.284208 48 1 0 5.235105 0.680641 -2.388359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415694 0.000000 3 F 8.735246 4.677352 0.000000 4 O 4.624207 4.257779 6.295085 0.000000 5 N 5.099911 3.601923 6.180127 2.939882 0.000000 6 N 2.557108 5.300695 8.708665 3.123369 4.794010 7 N 5.967215 4.727377 6.523296 2.787217 1.353528 8 N 7.176344 4.960169 6.360302 4.792348 2.186537 9 N 9.345928 12.805317 15.782030 9.529279 11.043144 10 C 3.869181 2.879113 5.666070 1.408791 2.480323 11 C 2.833905 3.075531 6.358348 2.392061 3.841666 12 C 3.691336 2.945163 6.374677 2.407560 1.452432 13 C 5.021592 2.366903 4.131400 2.419756 2.912211 14 C 3.907061 4.086683 6.386527 2.814319 5.029335 15 C 1.746762 4.120867 7.828717 3.029563 4.309551 16 C 5.221642 1.354509 3.585125 3.731834 3.463374 17 C 6.261518 3.610840 3.609276 2.750082 3.656867 18 C 2.535196 6.226676 9.968184 4.402367 5.652746 19 C 6.519918 2.334727 2.343045 4.863873 4.499867 20 C 7.398246 4.104837 2.352520 4.137605 4.650348 21 C 5.976359 3.804966 6.079660 4.209942 1.340032 22 C 1.716299 5.982541 10.139985 5.147361 5.883027 23 C 7.481756 3.586153 1.342224 4.990423 4.980187 24 C 3.981708 7.605426 11.129834 5.192427 6.597087 25 C 7.103675 5.361249 6.589119 4.028634 2.090845 26 C 4.704138 8.693417 12.429286 6.561569 7.737389 27 C 4.971604 8.025739 11.072382 4.898913 6.647276 28 C 6.077116 9.965222 13.533853 7.479455 8.745642 29 C 6.288218 9.386529 12.293936 6.066735 7.794180 30 C 6.760834 10.279677 13.475561 7.269553 8.773788 31 C 8.190737 11.673767 14.740369 8.496844 10.010431 32 H 2.769080 2.320374 6.055304 3.303189 4.109270 33 H 3.308401 3.873872 7.429965 2.591887 2.073404 34 H 3.422364 2.290864 6.338221 3.353877 2.060067 35 H 4.373909 4.941337 6.946280 2.524896 5.193286 36 H 4.777646 3.909935 5.458544 3.101530 5.179904 37 H 3.804664 4.594226 7.070416 3.842904 5.940636 38 H 5.231532 4.596484 6.389391 0.976224 2.455312 39 H 6.478757 4.486984 4.492559 2.333159 3.857341 40 H 6.914809 2.572677 2.607841 5.834411 5.199643 41 H 8.356121 5.187645 2.591806 4.760652 5.446963 42 H 5.875393 3.435538 6.108329 4.883410 2.129253 43 H 2.452052 6.794288 11.098280 6.191489 6.709482 44 H 8.040998 6.362250 7.081744 4.625253 3.132128 45 H 4.434159 8.668657 12.662136 7.061285 7.998367 46 H 4.900309 7.406026 10.152139 3.962665 5.975542 47 H 6.776320 10.823165 14.525445 8.520173 9.659502 48 H 7.110216 9.862047 12.415529 6.214517 8.083956 6 7 8 9 10 6 N 0.000000 7 N 5.088737 0.000000 8 N 6.943888 2.249232 0.000000 9 N 7.608665 10.660267 12.630421 0.000000 10 C 3.221710 2.982186 4.497636 10.363788 0.000000 11 C 2.493127 4.460765 5.937953 10.043148 1.559309 12 C 3.560641 2.435165 3.608179 10.389134 1.545806 13 C 4.666071 3.416831 4.399399 11.810225 1.534685 14 C 3.027245 5.388717 7.023981 10.101040 2.552550 15 C 1.294544 4.904155 6.494107 8.864487 2.558332 16 C 5.505623 4.296234 4.667774 12.900385 2.568291 17 C 5.500522 3.698118 4.719677 12.214715 2.549892 18 C 1.380347 6.001018 7.747735 6.860276 4.438743 19 C 6.836172 5.214767 5.212838 14.200725 3.858375 20 C 6.832998 4.719324 5.255826 13.571014 3.841273 21 C 6.034802 2.196482 1.321485 12.220668 3.603196 22 C 2.310372 6.497605 7.950805 7.763742 4.817599 23 C 7.384411 5.364297 5.464598 14.481077 4.323846 24 C 2.458702 6.705602 8.584738 5.386046 5.545311 25 C 6.392562 1.319678 1.353625 11.688549 4.129876 26 C 3.742219 7.898531 9.668297 4.826915 6.835211 27 C 2.834259 6.479233 8.538474 4.827653 5.594297 28 C 4.876658 8.747085 10.583132 3.506346 7.930323 29 C 4.217486 7.484980 9.558173 3.506200 6.885057 30 C 5.069936 8.565144 10.535565 2.591312 7.955130 31 C 6.469653 9.695149 11.670381 1.157449 9.275969 32 H 3.325185 4.973363 6.093103 10.932555 2.140162 33 H 2.942472 2.739449 4.159542 9.409860 2.159229 34 H 4.036543 3.306945 3.917086 11.067212 2.190312 35 H 2.799452 5.294912 7.170582 9.318737 2.829082 36 H 4.063645 5.514459 6.983191 11.064116 2.770754 37 H 3.260892 6.392776 7.981885 10.148791 3.500048 38 H 3.782622 1.940619 4.070603 9.688588 1.942150 39 H 5.283270 3.551563 4.960320 11.523233 2.716125 40 H 7.562428 6.048129 5.763627 15.033730 4.718472 41 H 7.581057 5.296776 5.843980 13.992067 4.713206 42 H 6.381304 3.225848 2.149477 12.822160 4.010885 43 H 3.352700 7.358723 8.695260 7.730463 5.837080 44 H 7.101860 2.100507 2.149675 11.856011 4.965369 45 H 4.101190 8.325289 9.940763 5.628491 7.130723 46 H 2.454442 5.715719 7.860003 5.645524 4.805784 47 H 5.841527 9.705209 11.466563 3.488530 8.911616 48 H 4.846258 7.602788 9.736692 3.487978 7.205899 11 12 13 14 15 11 C 0.000000 12 C 2.545524 0.000000 13 C 2.525630 2.529131 0.000000 14 C 1.531650 3.904406 3.076861 0.000000 15 C 1.508093 2.906677 3.876183 2.488256 0.000000 16 C 3.150939 3.094313 1.391758 3.824091 4.480633 17 C 3.571081 3.638263 1.393754 3.636795 4.924279 18 C 3.676805 4.440137 5.910579 4.281397 2.219997 19 C 4.428815 4.394179 2.446946 4.843812 5.815895 20 C 4.740885 4.799064 2.435441 4.690193 6.171805 21 C 4.903800 2.534619 3.621969 6.124451 5.434494 22 C 3.915816 4.587409 6.197737 4.752569 2.436939 23 C 5.062069 5.076932 2.789181 5.182983 6.520612 24 C 4.943420 5.554567 7.045481 5.336998 3.585974 25 C 5.646182 3.482061 4.225896 6.574861 6.157600 26 C 6.168297 6.702904 8.340819 6.598382 4.727248 27 C 5.221799 5.780846 7.050297 5.393924 4.121127 28 C 7.358723 7.822704 9.441217 7.675551 5.973796 29 C 6.582341 7.045901 8.318194 6.663704 5.505008 30 C 7.539893 7.975570 9.434667 7.707048 6.302149 31 C 8.918949 9.299442 10.737040 9.018411 7.717665 32 H 1.092649 2.820337 2.629839 2.149866 2.108318 33 H 2.801251 1.090887 3.464188 4.148497 2.583134 34 H 2.762186 1.088481 2.831041 4.234386 3.117564 35 H 2.165255 4.180736 3.547435 1.089632 2.745963 36 H 2.173306 4.244106 2.709091 1.091626 3.443690 37 H 2.164240 4.701485 4.017195 1.092102 2.716713 38 H 3.225434 2.419825 2.735600 3.778948 3.760093 39 H 3.765970 3.875602 2.128336 3.651449 4.959634 40 H 5.135902 5.075770 3.422089 5.617581 6.450282 41 H 5.626881 5.708210 3.420697 5.398829 7.033610 42 H 5.093123 2.873056 3.932528 6.401757 5.614093 43 H 4.949803 5.467235 7.199780 5.791647 3.496002 44 H 6.495116 4.465595 5.023183 7.291329 6.998066 45 H 6.351874 6.892295 8.610987 6.894336 4.854526 46 H 4.570107 5.166195 6.200111 4.646370 3.713865 47 H 8.296932 8.732002 10.426826 8.644746 6.869335 48 H 7.045023 7.465454 8.562392 6.999447 6.135151 16 17 18 19 20 16 C 0.000000 17 C 2.366736 0.000000 18 C 6.632115 6.827081 0.000000 19 C 1.381813 2.781428 7.989326 0.000000 20 C 2.750546 1.389651 8.157803 2.421348 0.000000 21 C 3.752722 4.301249 6.814362 4.508630 4.980341 22 C 6.651876 7.302977 1.365189 7.999169 8.562611 23 C 2.360088 2.382216 8.642377 1.383878 1.382898 24 C 7.906573 7.806883 1.474424 9.257380 9.173477 25 C 4.883320 4.332481 7.257616 5.550464 5.057110 26 C 9.118885 9.164097 2.508829 10.482105 10.526094 27 C 8.098624 7.582328 2.482516 9.403314 8.955048 28 C 10.311538 10.156560 3.777638 11.668514 11.532838 29 C 9.417733 8.749401 3.760774 10.705940 10.112744 30 C 10.449204 9.974701 4.268995 11.773938 11.349238 31 C 11.798309 11.195736 5.702840 13.109177 12.561420 32 H 2.729041 3.847982 4.308658 3.953246 4.808375 33 H 4.129543 4.488944 3.619531 5.458210 5.740673 34 H 2.886887 4.123716 4.769024 4.158927 5.112619 35 H 4.556333 3.852467 4.096468 5.578527 5.003883 36 H 3.369861 3.013383 5.347392 4.152714 3.855316 37 H 4.538405 4.636934 4.297483 5.499884 5.580588 38 H 4.020185 2.903471 4.939363 5.076194 4.222642 39 H 3.346719 1.082515 6.629740 3.863889 2.145801 40 H 2.150212 3.863704 8.633601 1.082334 3.406822 41 H 3.833495 2.163788 8.932958 3.395002 1.083064 42 H 3.687271 4.795941 7.080274 4.370132 5.354653 43 H 7.571178 8.342141 2.208973 8.906721 9.588109 44 H 5.768920 4.882105 7.968925 6.331893 5.512611 45 H 9.244258 9.556033 2.738181 10.607684 10.890396 46 H 7.333085 6.620022 2.669230 8.594959 7.983138 47 H 11.244185 11.187375 4.651710 12.608902 12.561659 48 H 9.753382 8.827986 4.627632 10.988836 10.160342 21 22 23 24 25 21 C 0.000000 22 C 6.881180 0.000000 23 C 5.048023 8.840856 0.000000 24 C 7.796765 2.536440 9.798398 0.000000 25 C 2.090547 7.685099 5.600756 7.938456 0.000000 26 C 8.864374 3.024916 11.097503 1.399343 9.082760 27 C 7.918194 3.767209 9.755073 1.398497 7.700177 28 C 9.889130 4.406036 12.201136 2.419811 9.893962 29 C 9.047815 4.948364 10.988948 2.419741 8.636939 30 C 9.975132 5.208695 12.155516 2.794734 9.694009 31 C 11.199447 6.618925 13.430555 4.228597 10.766603 32 H 4.943980 4.215765 4.823372 5.691099 6.036887 33 H 3.198937 3.838831 6.118033 4.633781 3.873771 34 H 2.646595 4.603088 5.098463 6.027380 4.138776 35 H 6.402001 4.861700 5.736629 4.901115 6.525665 36 H 6.153923 5.777290 4.330109 6.399500 6.581426 37 H 7.004656 4.625185 5.936777 5.363105 7.592868 38 H 3.694665 5.683432 5.122546 5.619795 3.159094 39 H 4.689873 7.295324 3.367670 7.439822 4.279712 40 H 5.015878 8.492530 2.159900 9.966135 6.295562 41 H 5.765971 9.439412 2.140112 9.853443 5.524710 42 H 1.080590 6.940672 5.146539 8.179190 3.149427 43 H 7.620302 1.079277 9.811558 2.940911 8.493878 44 H 3.134997 8.509575 6.189192 8.509347 1.080684 45 H 9.043833 2.728833 11.339889 2.159812 9.490036 46 H 7.287526 4.030001 8.849469 2.142440 6.956771 47 H 10.757168 5.066393 13.191510 3.402151 10.824132 48 H 9.349254 5.888572 11.140843 3.402260 8.705307 26 27 28 29 30 26 C 0.000000 27 C 2.408992 0.000000 28 C 1.383400 2.783392 0.000000 29 C 2.783166 1.384344 2.420740 0.000000 30 C 2.406370 2.406483 1.398411 1.397437 0.000000 31 C 3.717223 3.718137 2.452651 2.452822 1.433863 32 H 6.806348 6.141508 8.073023 7.518968 8.387847 33 H 5.732810 4.906743 6.823033 6.143071 7.002601 34 H 7.067064 6.461606 8.278378 7.766536 8.590358 35 H 6.222660 4.706631 7.165622 5.890664 7.026255 36 H 7.679135 6.379176 8.739947 7.617669 8.716303 37 H 6.500908 5.576892 7.603173 6.826201 7.748137 38 H 6.954774 5.246368 7.801178 6.318641 7.527255 39 H 8.826850 7.036182 9.711569 8.110671 9.395983 40 H 11.131360 10.221229 12.366780 11.551218 12.562534 41 H 11.230859 9.506960 12.165952 10.587815 11.876467 42 H 9.176518 8.464674 10.281919 9.650147 10.500442 43 H 2.915038 4.307478 4.248136 5.306537 5.284881 44 H 9.653810 8.120326 10.353717 8.934969 10.026839 45 H 1.083772 3.397052 2.129518 3.866839 3.382640 46 H 3.386366 1.082646 3.865971 2.145204 3.391514 47 H 2.144772 3.867117 1.083735 3.402432 2.154818 48 H 3.866988 2.145995 3.402416 1.083830 2.153603 31 32 33 34 35 31 C 0.000000 32 H 9.792996 0.000000 33 H 8.321133 3.266177 0.000000 34 H 9.953817 2.609522 1.777314 0.000000 35 H 8.273190 3.056840 4.253061 4.738152 0.000000 36 H 10.000758 2.498354 4.718721 4.534360 1.773704 37 H 9.063631 2.475724 4.855196 4.875076 1.772241 38 H 8.694501 4.038355 2.601134 3.469654 3.476408 39 H 10.547753 4.311025 4.531026 4.585949 3.549489 40 H 13.924705 4.476598 6.132889 4.636146 6.447203 41 H 13.026191 5.788080 6.596057 6.113562 5.568152 42 H 11.771412 4.905575 3.580892 2.546105 6.835393 43 H 6.624263 5.149541 4.681114 5.387316 5.916185 44 H 11.001557 6.968685 4.769830 5.190874 7.124043 45 H 4.580228 6.835350 5.945680 7.094043 6.678364 46 H 4.595243 5.575276 4.407177 5.948219 3.862737 47 H 2.673203 8.949477 7.716227 9.121688 8.179935 48 H 2.673239 8.047705 6.623916 8.283425 6.113729 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.981763 4.813450 0.000000 39 H 3.163888 4.707546 2.418229 0.000000 40 H 4.955877 6.144104 6.053124 4.946131 0.000000 41 H 4.523211 6.287898 4.773102 2.497655 4.292761 42 H 6.420992 7.179801 4.524142 5.358962 4.657387 43 H 6.811589 5.584377 6.678824 8.355679 9.331766 44 H 7.265232 8.340693 3.683175 4.664507 7.111684 45 H 7.980669 6.699158 7.486744 9.330650 11.167518 46 H 5.558523 4.979555 4.323796 6.017016 9.466235 47 H 9.720697 8.509468 8.834857 10.769088 13.268817 48 H 7.869077 7.247898 6.394259 8.082509 11.892687 41 42 43 44 45 41 H 0.000000 42 H 6.229150 0.000000 43 H 10.483840 7.607113 0.000000 44 H 5.790980 4.165029 9.320642 0.000000 45 H 11.665515 9.232599 2.256582 10.143773 0.000000 46 H 8.489133 7.901359 4.777361 7.350672 4.288332 47 H 13.216195 11.101688 4.698357 11.291740 2.452644 48 H 10.532293 10.043275 6.326603 8.882125 4.950638 46 47 48 46 H 0.000000 47 H 4.949701 0.000000 48 H 2.477846 4.296996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748935 0.0627598 0.0596060 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7194588341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000307 -0.000350 0.000715 Rot= 1.000000 0.000040 -0.000014 0.000012 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1624 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1624 725. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576134 A.U. after 9 cycles NFock= 9 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 0.000007244 -0.000003315 0.000021658 2 9 -0.000030808 0.000001178 0.000037921 3 9 0.000071576 0.000013847 0.000016304 4 8 0.000039406 -0.000006770 0.000052523 5 7 -0.000066820 -0.000080072 -0.000128869 6 7 -0.000075197 0.000006530 0.000022992 7 7 0.000020519 0.000028381 -0.000003412 8 7 0.000061555 -0.000056829 0.000045367 9 7 0.000047638 0.000005233 0.000032179 10 6 0.000006833 0.000102896 -0.000074377 11 6 0.000024930 -0.000109650 0.000049462 12 6 0.000054361 0.000062594 0.000065948 13 6 -0.000024114 -0.000028063 -0.000002112 14 6 0.000001952 -0.000040044 -0.000051135 15 6 -0.000014250 -0.000003835 -0.000031148 16 6 -0.000083507 -0.000013250 -0.000031306 17 6 -0.000057240 0.000011572 -0.000046604 18 6 0.000014173 -0.000036632 0.000046674 19 6 0.000093569 0.000003610 0.000075704 20 6 0.000041735 0.000010472 0.000010725 21 6 -0.000030460 0.000075249 0.000140685 22 6 0.000024838 0.000014955 -0.000023258 23 6 -0.000108894 -0.000007373 -0.000063543 24 6 0.000038152 -0.000014597 0.000054048 25 6 -0.000006176 0.000002747 -0.000044107 26 6 0.000043511 -0.000000261 0.000036064 27 6 0.000043140 0.000059647 -0.000162006 28 6 -0.000021314 -0.000036933 0.000083559 29 6 -0.000051092 -0.000001579 -0.000022315 30 6 0.000032357 0.000012231 -0.000003279 31 6 -0.000123337 -0.000009346 -0.000059802 32 1 0.000049778 0.000028163 -0.000030151 33 1 -0.000006600 0.000013993 0.000024131 34 1 -0.000014335 -0.000000675 -0.000032646 35 1 -0.000002657 -0.000001740 0.000000974 36 1 0.000017012 0.000003048 0.000003626 37 1 -0.000017112 0.000013133 -0.000002120 38 1 -0.000021924 0.000010909 0.000000505 39 1 -0.000002968 0.000003432 0.000009596 40 1 -0.000015781 -0.000006044 0.000002825 41 1 -0.000014856 0.000002396 -0.000014873 42 1 -0.000006098 -0.000022235 -0.000009427 43 1 0.000025217 -0.000008795 0.000000460 44 1 0.000007610 -0.000010018 -0.000004213 45 1 0.000000340 0.000004159 -0.000000229 46 1 0.000036639 0.000004968 0.000013072 47 1 0.000001139 -0.000007297 0.000015897 48 1 -0.000009681 0.000010008 -0.000021965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162006 RMS 0.000043549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138372 RMS 0.000028288 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.70D-06 DEPred=-2.64D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 5.7432D-01 5.5617D-02 Trust test= 1.02D+00 RLast= 1.85D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00321 0.00392 0.00443 0.00665 0.00699 Eigenvalues --- 0.00998 0.01103 0.01260 0.01515 0.01586 Eigenvalues --- 0.01629 0.01690 0.01702 0.01804 0.01991 Eigenvalues --- 0.02027 0.02118 0.02124 0.02174 0.02180 Eigenvalues --- 0.02199 0.02211 0.02211 0.02218 0.02230 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02303 Eigenvalues --- 0.02305 0.02317 0.02421 0.02515 0.02544 Eigenvalues --- 0.02583 0.02942 0.03077 0.03876 0.04793 Eigenvalues --- 0.04910 0.05184 0.05505 0.05590 0.05681 Eigenvalues --- 0.05833 0.06675 0.07489 0.09340 0.12807 Eigenvalues --- 0.14824 0.15931 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16022 0.16063 0.16136 0.16910 Eigenvalues --- 0.17458 0.18764 0.19280 0.21949 0.22352 Eigenvalues --- 0.22631 0.23031 0.23308 0.23629 0.24006 Eigenvalues --- 0.24201 0.24380 0.24704 0.24914 0.24988 Eigenvalues --- 0.24999 0.25000 0.25082 0.25234 0.25776 Eigenvalues --- 0.27057 0.27438 0.28745 0.29417 0.29683 Eigenvalues --- 0.30642 0.31517 0.32724 0.33426 0.34555 Eigenvalues --- 0.34636 0.34718 0.34772 0.34947 0.35164 Eigenvalues --- 0.35290 0.35456 0.35517 0.35522 0.35624 Eigenvalues --- 0.35664 0.35709 0.35772 0.35905 0.36069 Eigenvalues --- 0.36154 0.39475 0.40416 0.42146 0.42730 Eigenvalues --- 0.43239 0.43379 0.44666 0.45978 0.46540 Eigenvalues --- 0.46875 0.47092 0.47486 0.47922 0.48066 Eigenvalues --- 0.48140 0.48535 0.49026 0.50080 0.52110 Eigenvalues --- 0.52705 0.53061 0.55160 0.56250 0.60613 Eigenvalues --- 0.62709 0.65986 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.22350478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46644 -0.07767 -0.09319 -0.11652 -0.06376 RFO-DIIS coefs: -0.03692 -0.07838 Iteration 1 RMS(Cart)= 0.00302166 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30090 0.00004 -0.00079 0.00056 -0.00024 3.30067 R2 3.24334 0.00002 -0.00023 0.00036 0.00013 3.24346 R3 2.55965 0.00003 -0.00036 0.00033 -0.00003 2.55962 R4 2.53644 -0.00007 0.00056 -0.00059 -0.00003 2.53641 R5 2.66223 -0.00003 0.00051 -0.00046 0.00006 2.66229 R6 1.84480 0.00001 0.00013 -0.00004 0.00009 1.84488 R7 2.55780 0.00002 0.00007 0.00005 0.00012 2.55791 R8 2.74470 -0.00003 0.00050 -0.00042 0.00008 2.74478 R9 2.53229 0.00005 -0.00041 0.00035 -0.00006 2.53223 R10 2.44633 -0.00001 0.00035 -0.00033 0.00002 2.44635 R11 2.60848 0.00006 -0.00016 0.00013 -0.00003 2.60845 R12 2.49383 -0.00002 -0.00001 -0.00003 -0.00003 2.49380 R13 2.49725 -0.00004 0.00039 -0.00039 -0.00000 2.49724 R14 2.55798 0.00004 -0.00012 0.00006 -0.00006 2.55792 R15 2.18726 0.00003 0.00000 -0.00003 -0.00003 2.18723 R16 2.94667 0.00014 -0.00063 0.00099 0.00036 2.94703 R17 2.92115 0.00003 -0.00019 0.00017 -0.00003 2.92112 R18 2.90013 0.00013 -0.00035 0.00064 0.00029 2.90042 R19 2.89440 0.00005 -0.00014 0.00030 0.00015 2.89455 R20 2.84988 0.00003 0.00002 0.00007 0.00009 2.84998 R21 2.06481 -0.00006 0.00006 -0.00011 -0.00005 2.06475 R22 2.06148 -0.00000 0.00000 0.00002 0.00002 2.06150 R23 2.05693 -0.00002 0.00009 -0.00010 -0.00001 2.05692 R24 2.63004 0.00007 0.00015 0.00008 0.00023 2.63027 R25 2.63381 0.00006 -0.00026 0.00020 -0.00006 2.63376 R26 2.05911 -0.00001 -0.00000 -0.00005 -0.00005 2.05905 R27 2.06287 -0.00002 0.00007 -0.00008 -0.00002 2.06286 R28 2.06377 -0.00002 0.00004 -0.00006 -0.00002 2.06376 R29 2.61125 -0.00005 0.00011 -0.00019 -0.00009 2.61116 R30 2.62606 -0.00002 0.00021 -0.00014 0.00007 2.62613 R31 2.04566 -0.00001 0.00001 -0.00001 0.00000 2.04566 R32 2.57983 -0.00003 0.00014 -0.00015 -0.00000 2.57983 R33 2.78626 0.00005 -0.00007 0.00020 0.00012 2.78638 R34 2.61515 0.00005 -0.00014 0.00022 0.00009 2.61524 R35 2.04531 0.00001 -0.00003 0.00005 0.00002 2.04533 R36 2.61330 0.00000 -0.00018 0.00008 -0.00010 2.61320 R37 2.04669 0.00002 -0.00007 0.00009 0.00002 2.04671 R38 2.04202 -0.00000 0.00000 0.00003 0.00004 2.04206 R39 2.03954 0.00002 -0.00004 0.00007 0.00003 2.03957 R40 2.64437 0.00002 0.00006 -0.00006 -0.00000 2.64437 R41 2.64278 0.00014 -0.00027 0.00043 0.00016 2.64294 R42 2.04220 -0.00000 0.00002 0.00000 0.00002 2.04222 R43 2.61425 -0.00006 0.00006 -0.00019 -0.00013 2.61412 R44 2.04803 -0.00000 -0.00001 0.00007 0.00006 2.04809 R45 2.61603 -0.00007 0.00018 -0.00024 -0.00006 2.61597 R46 2.04590 -0.00004 0.00006 -0.00012 -0.00006 2.04584 R47 2.64261 0.00009 -0.00010 0.00023 0.00013 2.64274 R48 2.04796 0.00001 -0.00003 0.00007 0.00004 2.04800 R49 2.64077 0.00003 -0.00007 0.00004 -0.00003 2.64075 R50 2.04814 0.00002 -0.00006 0.00012 0.00006 2.04820 R51 2.70961 -0.00006 0.00009 -0.00012 -0.00003 2.70958 A1 1.56109 0.00002 0.00017 -0.00002 0.00015 1.56124 A2 1.87895 -0.00002 -0.00060 0.00022 -0.00038 1.87856 A3 2.10102 0.00000 0.00031 -0.00011 0.00020 2.10122 A4 1.90702 0.00004 -0.00003 0.00015 0.00013 1.90715 A5 2.27462 -0.00004 -0.00023 -0.00001 -0.00024 2.27438 A6 1.95731 0.00003 -0.00026 0.00040 0.00014 1.95745 A7 1.79609 -0.00002 0.00001 0.00007 0.00008 1.79616 A8 1.79396 0.00005 -0.00020 0.00060 0.00040 1.79435 A9 1.87257 -0.00001 -0.00027 0.00020 -0.00007 1.87250 A10 1.90342 -0.00002 -0.00009 -0.00036 -0.00045 1.90296 A11 1.92882 0.00001 0.00010 0.00002 0.00012 1.92894 A12 1.92205 0.00001 0.00032 -0.00011 0.00022 1.92227 A13 1.90991 0.00001 0.00012 0.00003 0.00015 1.91006 A14 1.92637 -0.00001 -0.00019 0.00022 0.00003 1.92640 A15 1.94323 0.00000 -0.00004 0.00009 0.00005 1.94327 A16 1.97259 0.00001 0.00013 -0.00006 0.00007 1.97266 A17 1.85485 -0.00000 0.00027 -0.00021 0.00006 1.85491 A18 1.91781 -0.00001 0.00022 -0.00007 0.00015 1.91796 A19 1.90000 0.00000 -0.00043 0.00040 -0.00002 1.89998 A20 1.87170 -0.00001 -0.00018 -0.00015 -0.00033 1.87137 A21 1.94777 -0.00001 0.00005 -0.00012 -0.00006 1.94770 A22 1.89166 -0.00000 0.00008 -0.00002 0.00006 1.89172 A23 1.87581 -0.00000 -0.00022 0.00008 -0.00014 1.87566 A24 1.89762 0.00001 0.00030 -0.00018 0.00012 1.89774 A25 1.94279 0.00000 -0.00009 0.00000 -0.00009 1.94271 A26 1.90725 0.00000 -0.00012 0.00024 0.00012 1.90737 A27 2.14042 0.00006 -0.00054 0.00052 -0.00003 2.14040 A28 2.11208 -0.00002 0.00036 -0.00032 0.00003 2.11211 A29 2.03068 -0.00003 0.00019 -0.00020 -0.00001 2.03067 A30 1.92416 0.00000 0.00035 -0.00044 -0.00009 1.92407 A31 1.93325 0.00000 -0.00010 0.00011 0.00001 1.93325 A32 1.92021 -0.00001 -0.00001 0.00004 0.00003 1.92023 A33 1.89911 -0.00000 -0.00014 0.00014 0.00000 1.89911 A34 1.89620 0.00000 -0.00010 0.00018 0.00008 1.89627 A35 1.89012 -0.00000 -0.00001 -0.00002 -0.00002 1.89010 A36 1.98298 -0.00003 0.00015 -0.00028 -0.00013 1.98285 A37 2.11007 0.00004 -0.00024 0.00039 0.00015 2.11022 A38 2.18979 -0.00001 0.00011 -0.00012 -0.00002 2.18977 A39 2.07775 0.00004 -0.00007 0.00022 0.00014 2.07789 A40 2.04426 -0.00005 0.00025 -0.00032 -0.00007 2.04419 A41 2.16118 0.00001 -0.00017 0.00010 -0.00007 2.16110 A42 2.13081 0.00002 -0.00005 0.00009 0.00004 2.13085 A43 2.05903 -0.00001 0.00047 -0.00051 -0.00004 2.05899 A44 2.09331 -0.00001 -0.00043 0.00043 0.00000 2.09331 A45 2.00009 -0.00001 0.00010 -0.00011 -0.00001 2.00008 A46 2.07485 0.00007 -0.00002 0.00019 0.00017 2.07502 A47 2.20823 -0.00006 -0.00008 -0.00008 -0.00016 2.20807 A48 2.04473 0.00001 -0.00010 0.00014 0.00004 2.04477 A49 2.11263 0.00000 -0.00007 0.00012 0.00005 2.11267 A50 2.12582 -0.00002 0.00018 -0.00026 -0.00009 2.12574 A51 2.06746 0.00000 -0.00017 0.00013 -0.00003 2.06743 A52 2.12253 0.00001 -0.00018 0.00021 0.00002 2.12255 A53 2.09319 -0.00001 0.00035 -0.00034 0.00001 2.09320 A54 1.92817 -0.00006 0.00014 -0.00046 -0.00032 1.92785 A55 2.14390 0.00002 0.00021 0.00006 0.00027 2.14416 A56 2.21109 0.00004 -0.00035 0.00040 0.00005 2.21115 A57 1.92328 -0.00000 -0.00015 0.00000 -0.00014 1.92313 A58 2.10995 0.00002 -0.00014 0.00031 0.00017 2.11012 A59 2.24994 -0.00001 0.00029 -0.00031 -0.00002 2.24991 A60 2.06839 0.00000 -0.00019 0.00013 -0.00007 2.06832 A61 2.08330 0.00000 -0.00010 0.00014 0.00004 2.08334 A62 2.13150 -0.00001 0.00029 -0.00026 0.00003 2.13153 A63 2.12230 -0.00008 0.00017 -0.00035 -0.00019 2.12211 A64 2.08635 0.00006 -0.00000 0.00014 0.00014 2.08649 A65 2.07454 0.00003 -0.00016 0.00021 0.00005 2.07458 A66 1.99951 -0.00001 0.00008 -0.00037 -0.00029 1.99923 A67 2.12567 -0.00001 -0.00003 0.00008 0.00005 2.12572 A68 2.15800 0.00002 -0.00005 0.00029 0.00024 2.15823 A69 2.10867 -0.00002 0.00008 -0.00012 -0.00004 2.10863 A70 2.10031 0.00001 0.00005 -0.00003 0.00002 2.10033 A71 2.07418 0.00001 -0.00013 0.00015 0.00002 2.07420 A72 2.10845 -0.00001 0.00014 -0.00018 -0.00004 2.10842 A73 2.07470 0.00001 0.00018 -0.00015 0.00003 2.07473 A74 2.10003 -0.00001 -0.00032 0.00033 0.00001 2.10004 A75 2.09043 -0.00002 0.00004 -0.00002 0.00003 2.09046 A76 2.09923 -0.00001 -0.00010 0.00006 -0.00004 2.09919 A77 2.09352 0.00002 0.00006 -0.00005 0.00001 2.09353 A78 2.09063 -0.00003 -0.00001 -0.00000 -0.00002 2.09062 A79 2.09972 0.00001 -0.00009 0.00007 -0.00002 2.09969 A80 2.09284 0.00003 0.00010 -0.00006 0.00004 2.09287 A81 2.09363 0.00005 -0.00009 0.00011 0.00002 2.09365 A82 2.09406 -0.00001 0.00011 -0.00004 0.00007 2.09413 A83 2.09549 -0.00005 -0.00002 -0.00006 -0.00009 2.09541 A84 3.14244 -0.00011 0.00064 -0.00666 -0.00602 3.13642 A85 3.14129 -0.00001 0.00008 -0.00066 -0.00058 3.14071 D1 0.00661 -0.00000 0.00003 -0.00014 -0.00011 0.00650 D2 3.12159 -0.00001 0.00035 -0.00062 -0.00027 3.12132 D3 -0.00449 0.00000 0.00006 0.00002 0.00008 -0.00441 D4 3.13069 0.00001 -0.00006 0.00049 0.00042 3.13111 D5 -2.81077 -0.00000 -0.00365 0.00051 -0.00314 -2.81391 D6 -0.72927 -0.00001 -0.00346 0.00030 -0.00317 -0.73244 D7 1.39130 -0.00002 -0.00369 0.00034 -0.00335 1.38795 D8 3.11099 0.00001 0.00124 0.00089 0.00214 3.11313 D9 0.00077 -0.00002 -0.00017 -0.00018 -0.00035 0.00042 D10 -0.98416 0.00000 0.00402 -0.00009 0.00393 -0.98023 D11 1.10496 0.00001 0.00447 -0.00039 0.00408 1.10904 D12 -3.11886 0.00001 0.00425 -0.00007 0.00418 -3.11468 D13 2.11858 0.00003 0.00578 0.00124 0.00702 2.12560 D14 -2.07548 0.00004 0.00623 0.00093 0.00717 -2.06832 D15 -0.01612 0.00004 0.00601 0.00125 0.00726 -0.00886 D16 -0.00528 0.00001 0.00029 -0.00012 0.00017 -0.00511 D17 -3.14030 0.00000 0.00023 -0.00020 0.00003 -3.14027 D18 -3.11137 -0.00002 -0.00133 -0.00133 -0.00266 -3.11402 D19 0.03679 -0.00003 -0.00139 -0.00141 -0.00279 0.03400 D20 -0.00675 0.00001 -0.00011 0.00022 0.00011 -0.00664 D21 -3.12031 0.00001 -0.00044 0.00072 0.00028 -3.12003 D22 0.00322 -0.00001 0.00016 -0.00021 -0.00005 0.00317 D23 -3.13332 -0.00001 0.00001 -0.00024 -0.00023 -3.13355 D24 0.00399 0.00002 0.00001 0.00042 0.00043 0.00441 D25 -3.14089 0.00001 0.00014 0.00016 0.00030 -3.14060 D26 0.00717 0.00001 -0.00026 0.00035 0.00009 0.00726 D27 -3.14131 0.00001 -0.00020 0.00043 0.00024 -3.14107 D28 -0.00704 -0.00002 0.00016 -0.00050 -0.00034 -0.00738 D29 3.13790 -0.00000 0.00003 -0.00023 -0.00020 3.13770 D30 -0.91107 -0.00002 0.00029 -0.00000 0.00028 -0.91078 D31 1.25739 -0.00002 0.00064 -0.00007 0.00058 1.25797 D32 -2.97754 -0.00002 0.00066 -0.00041 0.00025 -2.97729 D33 -2.98056 0.00000 0.00037 0.00037 0.00075 -2.97981 D34 -0.81211 0.00001 0.00073 0.00031 0.00104 -0.81106 D35 1.23615 0.00000 0.00075 -0.00004 0.00071 1.23687 D36 1.18214 -0.00000 0.00032 0.00015 0.00047 1.18262 D37 -2.93259 -0.00000 0.00068 0.00009 0.00077 -2.93182 D38 -0.88433 -0.00001 0.00069 -0.00025 0.00044 -0.88389 D39 1.16860 0.00001 -0.00058 0.00015 -0.00043 1.16817 D40 -0.91700 0.00001 -0.00090 0.00036 -0.00055 -0.91755 D41 -3.01885 0.00000 -0.00089 0.00017 -0.00072 -3.01957 D42 -3.06411 -0.00001 -0.00077 0.00012 -0.00066 -3.06477 D43 1.13347 -0.00001 -0.00110 0.00033 -0.00077 1.13270 D44 -0.96837 -0.00002 -0.00108 0.00014 -0.00094 -0.96932 D45 -0.95347 0.00001 -0.00053 0.00022 -0.00030 -0.95377 D46 -3.03906 0.00001 -0.00085 0.00043 -0.00042 -3.03948 D47 1.14227 0.00000 -0.00084 0.00025 -0.00059 1.14168 D48 -3.09459 0.00002 -0.00201 0.00122 -0.00079 -3.09538 D49 0.05204 0.00001 -0.00183 0.00069 -0.00114 0.05090 D50 1.13023 0.00002 -0.00181 0.00095 -0.00087 1.12936 D51 -2.00633 0.00001 -0.00163 0.00042 -0.00122 -2.00755 D52 -0.98764 0.00000 -0.00218 0.00092 -0.00126 -0.98890 D53 2.15898 -0.00001 -0.00200 0.00039 -0.00161 2.15738 D54 1.12438 0.00001 0.00013 0.00086 0.00099 1.12537 D55 -0.97861 0.00000 0.00014 0.00090 0.00104 -0.97757 D56 -3.06781 0.00001 0.00022 0.00083 0.00104 -3.06677 D57 -1.07468 -0.00000 -0.00017 0.00092 0.00075 -1.07394 D58 3.10551 -0.00001 -0.00016 0.00096 0.00079 3.10630 D59 1.01631 0.00000 -0.00008 0.00089 0.00080 1.01711 D60 -3.11966 0.00000 0.00017 0.00091 0.00108 -3.11858 D61 1.06053 0.00000 0.00018 0.00094 0.00112 1.06166 D62 -1.02867 0.00001 0.00026 0.00087 0.00113 -1.02754 D63 1.94558 -0.00000 -0.00104 -0.00007 -0.00112 1.94446 D64 -1.22595 -0.00000 -0.00069 -0.00061 -0.00130 -1.22725 D65 -2.15532 0.00000 -0.00084 -0.00004 -0.00088 -2.15620 D66 0.95634 -0.00000 -0.00048 -0.00058 -0.00106 0.95528 D67 -0.09275 0.00000 -0.00133 0.00031 -0.00102 -0.09377 D68 3.01890 -0.00000 -0.00097 -0.00023 -0.00120 3.01770 D69 -0.00020 0.00001 -0.00065 0.00029 -0.00036 -0.00056 D70 -3.14088 -0.00000 -0.00026 -0.00009 -0.00035 -3.14122 D71 3.13658 0.00002 -0.00082 0.00079 -0.00003 3.13655 D72 -0.00410 0.00000 -0.00043 0.00042 -0.00001 -0.00411 D73 3.14040 0.00000 0.00026 -0.00003 0.00023 3.14063 D74 0.00707 0.00000 0.00036 -0.00013 0.00023 0.00731 D75 0.00354 -0.00001 0.00044 -0.00053 -0.00010 0.00344 D76 -3.12979 -0.00001 0.00053 -0.00063 -0.00010 -3.12989 D77 -3.13907 -0.00001 0.00051 -0.00043 0.00008 -3.13899 D78 0.00269 -0.00001 0.00035 -0.00033 0.00002 0.00271 D79 0.00162 -0.00000 0.00013 -0.00006 0.00007 0.00169 D80 -3.13981 0.00000 -0.00003 0.00004 0.00001 -3.13980 D81 -0.00062 0.00000 -0.00014 0.00029 0.00014 -0.00048 D82 -3.14097 0.00000 -0.00008 0.00009 0.00001 -3.14096 D83 3.13255 0.00000 -0.00024 0.00038 0.00014 3.13269 D84 -0.00781 0.00000 -0.00017 0.00018 0.00001 -0.00780 D85 0.00181 0.00000 -0.00013 0.00010 -0.00003 0.00178 D86 -3.13270 -0.00000 0.00000 -0.00042 -0.00042 -3.13312 D87 3.13790 0.00000 0.00003 0.00013 0.00016 3.13806 D88 0.00339 -0.00001 0.00017 -0.00039 -0.00022 0.00316 D89 -3.02335 -0.00001 -0.00143 -0.00079 -0.00222 -3.02557 D90 0.11895 -0.00001 -0.00143 -0.00061 -0.00204 0.11690 D91 0.12396 -0.00001 -0.00160 -0.00082 -0.00242 0.12154 D92 -3.01693 -0.00001 -0.00160 -0.00064 -0.00224 -3.01917 D93 -3.14149 0.00000 0.00004 0.00008 0.00012 -3.14137 D94 0.00160 -0.00000 0.00020 -0.00022 -0.00002 0.00159 D95 -0.00006 -0.00000 0.00020 -0.00002 0.00018 0.00012 D96 -3.14015 -0.00000 0.00036 -0.00031 0.00004 -3.14011 D97 3.14102 -0.00000 -0.00003 -0.00019 -0.00022 3.14080 D98 -0.00208 0.00000 -0.00019 0.00011 -0.00008 -0.00217 D99 -0.00179 -0.00000 -0.00009 -0.00000 -0.00009 -0.00188 D100 3.13829 0.00000 -0.00025 0.00030 0.00005 3.13834 D101 -3.13533 -0.00000 -0.00005 0.00006 0.00001 -3.13532 D102 0.01407 -0.00000 -0.00014 0.00002 -0.00012 0.01396 D103 0.00557 -0.00000 -0.00005 -0.00012 -0.00017 0.00540 D104 -3.12822 -0.00000 -0.00014 -0.00015 -0.00030 -3.12851 D105 3.13652 0.00000 0.00005 -0.00008 -0.00003 3.13649 D106 -0.00330 0.00000 0.00008 -0.00010 -0.00002 -0.00333 D107 -0.00439 0.00000 0.00005 0.00010 0.00015 -0.00425 D108 3.13897 0.00000 0.00008 0.00007 0.00015 3.13912 D109 -0.00304 0.00000 0.00002 0.00008 0.00009 -0.00295 D110 -3.14076 -0.00000 -0.00003 0.00001 -0.00001 -3.14077 D111 3.13086 0.00000 0.00011 0.00011 0.00022 3.13107 D112 -0.00686 0.00000 0.00006 0.00005 0.00011 -0.00675 D113 0.00071 -0.00000 -0.00001 -0.00003 -0.00004 0.00067 D114 -3.13965 0.00000 -0.00003 0.00003 -0.00001 -3.13966 D115 3.14051 -0.00000 -0.00004 -0.00000 -0.00005 3.14046 D116 0.00015 0.00000 -0.00007 0.00005 -0.00001 0.00013 D117 -0.00074 0.00000 0.00002 -0.00000 0.00001 -0.00072 D118 -3.14080 -0.00000 0.00002 -0.00010 -0.00009 -3.14088 D119 3.13699 0.00000 0.00006 0.00006 0.00012 3.13712 D120 -0.00306 0.00000 0.00006 -0.00004 0.00002 -0.00305 D121 0.00189 -0.00000 -0.00002 -0.00002 -0.00004 0.00185 D122 -3.14123 0.00000 -0.00002 0.00008 0.00006 -3.14117 D123 -3.14093 -0.00000 0.00000 -0.00007 -0.00007 -3.14100 D124 -0.00087 0.00000 0.00000 0.00003 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.014313 0.000006 NO RMS Displacement 0.003021 0.000004 NO Predicted change in Energy=-1.089014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747457 -1.742736 2.564618 2 9 0 -3.541362 -1.097790 1.743364 3 9 0 -7.013940 -1.093666 -1.389959 4 8 0 -0.866198 0.257266 -1.279803 5 7 0 -2.113333 2.041669 0.694810 6 7 0 1.541401 -1.028279 0.241488 7 7 0 -1.822673 2.731757 -0.432799 8 7 0 -3.466217 3.759021 0.707999 9 7 0 8.633204 0.992541 -1.638814 10 6 0 -1.554449 -0.223007 -0.148244 11 6 0 -0.891132 -1.574520 0.258534 12 6 0 -1.416806 0.803907 0.998914 13 6 0 -3.034448 -0.459534 -0.478977 14 6 0 -0.807362 -2.534890 -0.931790 15 6 0 0.474620 -1.399677 0.873875 16 6 0 -3.957846 -0.883004 0.472514 17 6 0 -3.522401 -0.261873 -1.769440 18 6 0 2.647026 -0.984585 1.066715 19 6 0 -5.294744 -1.103813 0.201906 20 6 0 -4.857509 -0.470351 -2.093863 21 6 0 -3.095997 2.668431 1.355974 22 6 0 2.403328 -1.338857 2.362416 23 6 0 -5.720382 -0.887630 -1.097071 24 6 0 3.943128 -0.568882 0.499769 25 6 0 -2.661676 3.749029 -0.380501 26 6 0 5.124794 -0.634978 1.246396 27 6 0 4.000726 -0.095041 -0.814837 28 6 0 6.331080 -0.233811 0.700921 29 6 0 5.202627 0.307766 -1.371169 30 6 0 6.375081 0.240998 -0.613750 31 6 0 7.623114 0.657180 -1.183944 32 1 0 -1.536302 -2.014573 1.022686 33 1 0 -0.359215 1.030265 1.141473 34 1 0 -1.829944 0.416383 1.928387 35 1 0 -0.149424 -2.127813 -1.699020 36 1 0 -1.795080 -2.699730 -1.366380 37 1 0 -0.410451 -3.499091 -0.607068 38 1 0 -1.057638 1.211256 -1.359545 39 1 0 -2.824327 0.056896 -2.532932 40 1 0 -5.974554 -1.431740 0.977657 41 1 0 -5.228350 -0.314914 -3.099529 42 1 0 -3.498805 2.304510 2.290332 43 1 0 3.089277 -1.378996 3.194722 44 1 0 -2.688064 4.505565 -1.151774 45 1 0 5.109653 -1.009712 2.263240 46 1 0 3.086967 -0.046030 -1.393364 47 1 0 7.241097 -0.289455 1.286838 48 1 0 5.237646 0.675357 -2.390191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414112 0.000000 3 F 8.734944 4.677235 0.000000 4 O 4.624226 4.258194 6.295386 0.000000 5 N 5.099218 3.604849 6.180011 2.939139 0.000000 6 N 2.556898 5.300465 8.709750 3.124657 4.794493 7 N 5.967509 4.728108 6.519146 2.784846 1.353590 8 N 7.174359 4.966512 6.366815 4.793094 2.186268 9 N 9.345351 12.807367 15.787568 9.534577 11.046924 10 C 3.868846 2.879452 5.666210 1.408822 2.480293 11 C 2.833955 3.075013 6.359050 2.392183 3.841996 12 C 3.690644 2.946930 6.374591 2.407185 1.452475 13 C 5.021243 2.367093 4.131388 2.420007 2.912430 14 C 3.907665 4.086130 6.388165 2.814375 5.029541 15 C 1.746638 4.120103 7.829247 3.030112 4.309574 16 C 5.220720 1.354493 3.585093 3.732174 3.464875 17 C 6.261686 3.610943 3.609256 2.750394 3.655723 18 C 2.535127 6.226300 9.969022 4.403531 5.653100 19 C 6.519113 2.334626 2.343026 4.864157 4.500932 20 C 7.398382 4.104903 2.352487 4.137957 4.649456 21 C 5.974225 3.812196 6.086361 4.211062 1.339999 22 C 1.716366 5.981695 10.140284 5.148123 5.882949 23 C 7.481452 3.586135 1.342210 4.990719 4.980204 24 C 3.981689 7.605515 11.131209 5.194133 6.598010 25 C 7.103197 5.364355 6.588847 4.028015 2.090945 26 C 4.703819 8.692723 12.430190 6.562756 7.736871 27 C 4.971858 8.027016 11.074786 4.901761 6.650284 28 C 6.076764 9.964851 13.535164 7.480991 8.745625 29 C 6.288363 9.387930 12.296701 6.069722 7.797304 30 C 6.760723 10.280281 13.477748 7.271864 8.775415 31 C 8.190603 11.674527 14.742837 8.499267 10.012239 32 H 2.768937 2.319511 6.055859 3.303293 4.110178 33 H 3.307507 3.875170 7.429979 2.591744 2.073494 34 H 3.421927 2.292576 6.337624 3.353596 2.059994 35 H 4.373933 4.941274 6.948852 2.525492 5.193452 36 H 4.778397 3.909759 5.460449 3.100668 5.179832 37 H 3.805933 4.592752 7.071424 3.843240 5.940935 38 H 5.232924 4.596588 6.386793 0.976271 2.454476 39 H 6.479301 4.487109 4.492553 2.333399 3.855277 40 H 6.913798 2.572597 2.607723 5.834738 5.201308 41 H 8.356525 5.187719 2.591798 4.761004 5.445532 42 H 5.872494 3.446248 6.119502 4.885458 2.129392 43 H 2.452235 6.793444 11.098455 6.192294 6.709520 44 H 8.040873 6.364552 7.079642 4.624244 3.132247 45 H 4.433611 8.667069 12.662322 7.061811 7.996401 46 H 4.900790 7.408104 10.155091 3.966409 5.980140 47 H 6.775846 10.822348 14.526460 8.521430 9.658674 48 H 7.110492 9.864142 12.418988 6.218092 8.088320 6 7 8 9 10 6 N 0.000000 7 N 5.090140 0.000000 8 N 6.943495 2.248983 0.000000 9 N 7.610054 10.667929 12.631585 0.000000 10 C 3.222521 2.980528 4.499396 10.367624 0.000000 11 C 2.493168 4.459790 5.939675 10.045034 1.559501 12 C 3.561122 2.435392 3.607966 10.392107 1.545792 13 C 4.667004 3.413923 4.403583 11.814730 1.534837 14 C 3.027068 5.386782 7.026502 10.102818 2.552819 15 C 1.294554 4.904457 6.493834 8.865597 2.558593 16 C 5.506014 4.294770 4.673923 12.903872 2.568512 17 C 5.502118 3.692900 4.723183 12.220857 2.550024 18 C 1.380332 6.003162 7.746110 6.860266 4.439428 19 C 6.836676 5.212459 5.219847 14.204601 3.858527 20 C 6.834559 4.714113 5.260581 13.577425 3.841460 21 C 6.034336 2.196604 1.321485 12.220946 3.605476 22 C 2.310349 6.499401 7.948397 7.762513 4.817939 23 C 7.385459 5.360350 5.470914 14.486337 4.324001 24 C 2.458872 6.708828 8.583269 5.385944 5.546432 25 C 6.393388 1.319661 1.353594 11.694268 4.130009 26 C 3.742357 7.900754 9.664501 4.825163 6.835718 27 C 2.834614 6.484498 8.539793 4.829247 5.596489 28 C 4.876811 8.750063 10.579688 3.504008 7.931126 29 C 4.217850 7.490735 9.559443 3.508477 6.887332 30 C 5.070203 8.569702 10.534451 2.591272 7.956723 31 C 6.469921 9.700051 11.669368 1.157435 9.277665 32 H 3.324951 4.972735 6.095735 10.933672 2.140353 33 H 2.942774 2.741372 4.157821 9.412493 2.159316 34 H 4.037157 3.306993 3.916627 11.069523 2.190231 35 H 2.798827 5.293251 7.172843 9.320665 2.829715 36 H 4.063384 5.511206 6.986503 11.065992 2.770544 37 H 3.261086 6.391260 7.984190 10.150220 3.500282 38 H 3.786004 1.938056 4.070270 9.697332 1.941953 39 H 5.285319 3.545244 4.961994 11.530391 2.716188 40 H 7.562691 6.046669 5.771350 15.036943 4.718688 41 H 7.582928 5.290774 5.848019 13.999493 4.713393 42 H 6.380354 3.226050 2.149522 12.819715 4.014414 43 H 3.352688 7.361009 8.692383 7.728026 5.837459 44 H 7.103026 2.100529 2.149792 11.863796 4.965033 45 H 4.101250 8.326125 9.935046 5.625874 7.130527 46 H 2.454859 5.722181 7.863737 5.647975 4.808783 47 H 5.841674 9.707564 11.461753 3.484382 8.912098 48 H 4.846683 7.609749 9.739866 3.492132 7.208740 11 12 13 14 15 11 C 0.000000 12 C 2.545862 0.000000 13 C 2.526047 2.529271 0.000000 14 C 1.531731 3.904691 3.077670 0.000000 15 C 1.508142 2.906701 3.876549 2.488496 0.000000 16 C 3.150986 3.095102 1.391878 3.824440 4.480490 17 C 3.572015 3.637748 1.393723 3.638640 4.925230 18 C 3.676920 4.440499 5.911344 4.281386 2.220099 19 C 4.429059 4.394659 2.446964 4.844568 5.815895 20 C 4.741846 4.798692 2.435473 4.692166 6.172739 21 C 4.905959 2.534487 3.626982 6.127500 5.434264 22 C 3.916034 4.587374 6.198074 4.752980 2.437082 23 C 5.062720 5.076930 2.789184 5.184452 6.521109 24 C 4.943640 5.555411 7.046735 5.336825 3.586186 25 C 5.646536 3.482274 4.226188 6.574955 6.157839 26 C 6.168467 6.702549 8.341518 6.598836 4.727331 27 C 5.222189 5.783377 7.052612 5.392982 4.121559 28 C 7.358910 7.822748 9.442257 7.675810 5.973883 29 C 6.582768 7.048428 8.320706 6.662860 5.505419 30 C 7.540215 7.976907 9.436532 7.706762 6.302403 31 C 8.919284 9.300890 10.739072 9.018083 7.717918 32 H 1.092620 2.821112 2.630128 2.149898 2.108091 33 H 2.801324 1.090898 3.464423 4.148443 2.582926 34 H 2.762873 1.088475 2.830805 4.235126 3.117865 35 H 2.165244 4.180920 3.548946 1.089603 2.745797 36 H 2.173376 4.244194 2.709612 1.091616 3.443895 37 H 2.164323 4.701885 4.017545 1.092093 2.717366 38 H 3.225903 2.420179 2.733993 3.778785 3.762040 39 H 3.767100 3.874672 2.128282 3.653650 4.960947 40 H 5.136020 5.076578 3.422162 5.618078 6.450088 41 H 5.628023 5.707615 3.420733 5.401158 7.034807 42 H 5.096571 2.873028 3.940131 6.406694 5.613863 43 H 4.950060 5.467304 7.200103 5.792063 3.496168 44 H 6.495026 4.465851 5.022434 7.290640 6.998407 45 H 6.351951 6.890747 8.610971 6.895321 4.854476 46 H 4.570593 5.170044 6.203129 4.644704 3.714444 47 H 8.297105 8.731415 10.427552 8.645344 6.869377 48 H 7.045538 7.468888 8.565527 6.998195 6.135659 16 17 18 19 20 16 C 0.000000 17 C 2.366807 0.000000 18 C 6.632324 6.828464 0.000000 19 C 1.381768 2.781415 7.989607 0.000000 20 C 2.750630 1.389686 8.159150 2.421364 0.000000 21 C 3.759784 4.305429 6.812526 4.516214 4.985604 22 C 6.651621 7.303861 1.365187 7.998960 8.563438 23 C 2.360116 2.382178 8.643198 1.383923 1.382846 24 C 7.907263 7.808821 1.474489 9.258140 9.175394 25 C 4.885020 4.330974 7.258365 5.551786 5.055736 26 C 9.118924 9.165613 2.508754 10.482249 10.527621 27 C 8.100434 7.585284 2.482747 9.405166 8.957963 28 C 10.311916 10.158472 3.777528 11.669006 11.534786 29 C 9.419732 8.752669 3.760924 10.708030 10.116031 30 C 10.450489 9.977407 4.269006 11.775340 11.351997 31 C 11.799774 11.198659 5.702834 13.110787 12.564443 32 H 2.728921 3.848703 4.308486 3.953359 4.809149 33 H 4.130163 4.488739 3.619764 5.458619 5.740548 34 H 2.887203 4.122907 4.769533 4.158915 5.111843 35 H 4.557322 3.855342 4.095900 5.580001 5.006910 36 H 3.370398 3.014838 5.347334 4.153808 3.857180 37 H 4.537997 4.638418 4.297960 5.499828 5.582127 38 H 4.019150 2.900548 4.942974 5.074519 4.219721 39 H 3.346787 1.082516 6.631580 3.863877 2.145833 40 H 2.150207 3.863701 8.633627 1.082343 3.406801 41 H 3.833588 2.163841 8.934629 3.395032 1.083073 42 H 3.698030 4.802981 7.077190 4.382190 5.363496 43 H 7.570890 8.342970 2.208972 8.906429 9.588857 44 H 5.769518 4.879149 7.970359 6.331853 5.509425 45 H 9.243500 9.556889 2.738035 10.607046 10.891261 46 H 7.335627 6.623577 2.669536 8.597492 7.986579 47 H 11.244187 11.189034 4.651574 12.609027 12.563364 48 H 9.756056 8.831883 4.627842 10.991617 10.164281 21 22 23 24 25 21 C 0.000000 22 C 6.878507 0.000000 23 C 5.054739 8.841171 0.000000 24 C 7.795035 2.536395 9.799741 0.000000 25 C 2.090854 7.685340 5.600693 7.939942 0.000000 26 C 8.860357 3.024454 11.098356 1.399341 9.082700 27 C 7.919134 3.767452 9.757448 1.398582 7.704098 28 C 9.885438 4.405556 12.202376 2.419721 9.894552 29 C 9.048602 4.948444 10.991643 2.419764 8.641237 30 C 9.973643 5.208486 12.157615 2.794678 9.696580 31 C 11.198021 6.618686 13.432902 4.228524 10.769493 32 H 4.947146 4.215703 4.823887 5.691012 6.037757 33 H 3.196807 3.838630 6.118129 4.634567 3.874198 34 H 2.646180 4.603242 5.097975 6.028272 4.138752 35 H 6.404626 4.861507 5.738986 4.900400 6.525886 36 H 6.157983 5.777760 4.331770 6.399223 6.580992 37 H 7.007425 4.626207 5.937608 5.363289 7.593062 38 H 3.694903 5.686330 5.120097 5.624376 3.157809 39 H 4.692282 7.296639 3.367634 7.442266 4.276829 40 H 5.024004 8.492061 2.159897 9.966610 6.297629 41 H 5.770509 9.440540 2.140078 9.855732 5.522370 42 H 1.080610 6.936462 5.157485 8.175871 3.149725 43 H 7.617104 1.079292 9.811779 2.940768 8.494252 44 H 3.135326 8.510527 6.187446 8.511775 1.080696 45 H 9.037951 2.728070 11.340028 2.159848 9.488337 46 H 7.290830 4.030465 8.852428 2.142507 6.962418 47 H 10.752180 5.065779 13.192450 3.402081 10.823783 48 H 9.351775 5.888776 11.144212 3.402319 8.711235 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.383331 2.783402 0.000000 29 C 2.783249 1.384314 2.420799 0.000000 30 C 2.406387 2.406433 1.398478 1.397423 0.000000 31 C 3.717234 3.718033 2.452740 2.452734 1.433847 32 H 6.806139 6.141643 8.072815 7.519106 8.387819 33 H 5.732225 4.909435 6.822904 6.145686 7.003891 34 H 7.066743 6.464019 8.278389 7.768907 8.591603 35 H 6.222653 4.705071 7.165466 5.889311 7.025542 36 H 7.679483 6.378085 8.740078 7.616623 8.715839 37 H 6.502108 5.575770 7.604021 6.825149 7.748016 38 H 6.958590 5.252634 7.805568 6.325136 7.532790 39 H 8.828961 7.039623 9.714103 8.114470 9.399269 40 H 11.131154 10.222818 12.366901 11.553018 12.563603 41 H 11.232858 9.510205 12.168418 10.591517 11.879719 42 H 9.170434 8.464212 10.275989 9.649274 10.496923 43 H 2.914252 4.307649 4.247326 5.306484 5.284444 44 H 9.654903 8.125208 10.355632 8.940506 10.030782 45 H 1.083801 3.397190 2.129494 3.866952 3.382699 46 H 3.386434 1.082613 3.865948 2.145152 3.391441 47 H 2.144704 3.867148 1.083755 3.402504 2.154901 48 H 3.867102 2.145978 3.402522 1.083861 2.153640 31 32 33 34 35 31 C 0.000000 32 H 9.792977 0.000000 33 H 8.322520 3.266601 0.000000 34 H 9.955144 2.610760 1.777393 0.000000 35 H 8.272475 3.056785 4.252748 4.738687 0.000000 36 H 10.000225 2.498808 4.718463 4.535070 1.773674 37 H 9.063418 2.475365 4.855418 4.875902 1.772258 38 H 8.700189 4.038578 2.603007 3.469693 3.476993 39 H 10.551263 4.311892 4.530506 4.584910 3.552953 40 H 13.925972 4.476583 6.133542 4.636512 6.448352 41 H 13.029757 5.789016 6.595762 6.112601 5.571670 42 H 11.767811 4.910481 3.577793 2.545806 6.839501 43 H 6.623776 5.149532 4.681075 5.387553 5.915963 44 H 11.005975 6.969005 4.770768 5.190874 7.123614 45 H 4.580294 6.835016 5.943768 7.092523 6.678888 46 H 4.595105 5.575579 4.411347 5.951795 3.860243 47 H 2.673354 8.949220 7.715408 9.121051 8.180141 48 H 2.673167 8.047970 6.627478 8.286616 6.111956 36 37 38 39 40 36 H 0.000000 37 H 1.769951 0.000000 38 H 3.979910 4.813776 0.000000 39 H 3.165310 4.709649 2.414659 0.000000 40 H 4.956845 6.143657 6.051777 4.946130 0.000000 41 H 4.525317 6.289951 4.769861 2.497718 4.292734 42 H 6.427802 7.184332 4.525053 5.363820 4.670333 43 H 6.812116 5.585383 6.681890 8.356945 9.331195 44 H 7.263591 8.340188 3.681566 4.660131 7.112460 45 H 7.981581 6.701285 7.489509 9.332147 11.166489 46 H 5.556729 4.977332 4.331243 6.021015 9.468532 47 H 9.721186 8.510865 8.838805 10.771414 13.268528 48 H 7.867568 7.246140 6.401564 8.086921 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.237251 0.000000 43 H 10.484883 7.601905 0.000000 44 H 5.786521 4.165338 9.321896 0.000000 45 H 11.666890 9.224443 2.255205 10.143224 0.000000 46 H 8.492808 7.903610 4.777796 7.357062 4.288437 47 H 13.218470 11.094194 4.697310 11.292797 2.452587 48 H 10.536644 10.044253 6.326698 8.889378 4.950783 46 47 48 46 H 0.000000 47 H 4.949700 0.000000 48 H 2.477798 4.297117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749140 0.0627388 0.0595903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5040526776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000017 -0.000300 0.000209 Rot= 1.000000 -0.000031 0.000020 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3497 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3565. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1450 731. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576105 A.U. after 8 cycles NFock= 8 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 0.000025928 -0.000029578 0.000102102 2 9 0.000002381 0.000022592 0.000025163 3 9 0.000057708 0.000004731 0.000006207 4 8 0.000000989 -0.000107952 0.000026762 5 7 -0.000007729 -0.000101494 -0.000129603 6 7 -0.000049695 0.000018468 -0.000040795 7 7 0.000008508 0.000001342 0.000055729 8 7 -0.000107750 0.000034707 0.000044440 9 7 -0.000027171 0.000051846 -0.000198973 10 6 0.000047890 0.000079340 -0.000120748 11 6 -0.000005611 -0.000059965 0.000063947 12 6 0.000009768 0.000013161 0.000052495 13 6 -0.000001144 -0.000048627 0.000099405 14 6 0.000002879 0.000015685 -0.000007336 15 6 0.000026051 0.000007243 -0.000095976 16 6 -0.000026411 0.000008285 -0.000070777 17 6 -0.000052329 -0.000002454 -0.000051334 18 6 0.000032772 -0.000027959 0.000029248 19 6 0.000060336 -0.000004815 0.000041140 20 6 0.000068392 0.000027350 -0.000005548 21 6 0.000020515 0.000166018 0.000009291 22 6 -0.000029660 0.000006584 -0.000037383 23 6 -0.000112163 -0.000007100 -0.000013469 24 6 -0.000018674 0.000010102 0.000008374 25 6 0.000020668 -0.000051446 0.000071692 26 6 0.000006922 -0.000012506 0.000034363 27 6 0.000013448 0.000018218 -0.000068299 28 6 0.000091671 -0.000002751 0.000040340 29 6 -0.000059558 -0.000008696 -0.000007026 30 6 -0.000099710 0.000049212 -0.000218432 31 6 0.000087599 -0.000099564 0.000412988 32 1 0.000017615 0.000031725 -0.000034722 33 1 -0.000004908 -0.000008136 0.000017907 34 1 -0.000014437 -0.000001553 -0.000002679 35 1 0.000005146 -0.000001654 -0.000017262 36 1 0.000006348 0.000008754 0.000006237 37 1 -0.000008164 0.000013392 0.000003453 38 1 0.000018332 0.000024151 0.000005988 39 1 -0.000010431 -0.000007114 -0.000001269 40 1 -0.000008117 -0.000002937 0.000001900 41 1 -0.000009728 0.000002566 -0.000008984 42 1 0.000012424 -0.000022826 -0.000024836 43 1 -0.000003447 -0.000006494 0.000001346 44 1 0.000000893 -0.000012760 0.000012975 45 1 0.000011219 0.000013066 -0.000024809 46 1 0.000012514 0.000002022 0.000008778 47 1 -0.000004608 -0.000003563 -0.000000276 48 1 -0.000007468 0.000001384 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412988 RMS 0.000060737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423479 RMS 0.000038016 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.89D-07 DEPred=-1.09D-06 R=-2.65D-01 Trust test=-2.65D-01 RLast= 1.86D-02 DXMaxT set to 1.71D-01 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00160 0.00347 0.00418 0.00654 0.00696 Eigenvalues --- 0.00999 0.01103 0.01263 0.01501 0.01556 Eigenvalues --- 0.01629 0.01700 0.01794 0.01809 0.02014 Eigenvalues --- 0.02118 0.02124 0.02174 0.02180 0.02198 Eigenvalues --- 0.02211 0.02211 0.02218 0.02229 0.02237 Eigenvalues --- 0.02242 0.02265 0.02270 0.02303 0.02305 Eigenvalues --- 0.02317 0.02419 0.02509 0.02520 0.02572 Eigenvalues --- 0.02804 0.02884 0.03832 0.04731 0.04887 Eigenvalues --- 0.04976 0.05427 0.05591 0.05681 0.05831 Eigenvalues --- 0.06472 0.06840 0.07830 0.09343 0.12804 Eigenvalues --- 0.14699 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16015 0.16037 0.16102 0.16140 0.16989 Eigenvalues --- 0.17466 0.18614 0.19303 0.21928 0.22338 Eigenvalues --- 0.22609 0.23026 0.23313 0.23638 0.24106 Eigenvalues --- 0.24218 0.24448 0.24692 0.24917 0.24990 Eigenvalues --- 0.25000 0.25070 0.25195 0.25637 0.26265 Eigenvalues --- 0.27177 0.27689 0.28961 0.29474 0.30214 Eigenvalues --- 0.31026 0.31616 0.32752 0.33580 0.34553 Eigenvalues --- 0.34629 0.34725 0.34778 0.34954 0.35240 Eigenvalues --- 0.35292 0.35483 0.35521 0.35524 0.35625 Eigenvalues --- 0.35669 0.35712 0.35819 0.35929 0.36144 Eigenvalues --- 0.36201 0.39834 0.40580 0.42159 0.42712 Eigenvalues --- 0.43242 0.43471 0.44559 0.46056 0.46603 Eigenvalues --- 0.47080 0.47143 0.47512 0.47959 0.48031 Eigenvalues --- 0.48189 0.48536 0.49387 0.50782 0.52259 Eigenvalues --- 0.52697 0.53276 0.55600 0.56169 0.60806 Eigenvalues --- 0.62779 0.66113 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.43085108D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50920 1.12075 -0.24269 -0.23465 -0.15383 RFO-DIIS coefs: 0.03837 -0.02482 -0.01232 Iteration 1 RMS(Cart)= 0.00180672 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30067 0.00008 -0.00031 0.00037 0.00006 3.30073 R2 3.24346 -0.00002 0.00002 0.00000 0.00003 3.24349 R3 2.55962 0.00002 -0.00007 0.00010 0.00003 2.55965 R4 2.53641 -0.00006 0.00013 -0.00020 -0.00007 2.53634 R5 2.66229 -0.00004 0.00015 -0.00022 -0.00007 2.66222 R6 1.84488 0.00002 0.00005 -0.00004 0.00002 1.84490 R7 2.55791 -0.00009 0.00009 -0.00016 -0.00006 2.55785 R8 2.74478 0.00004 0.00026 -0.00026 0.00000 2.74479 R9 2.53223 0.00009 -0.00017 0.00024 0.00007 2.53230 R10 2.44635 -0.00001 0.00003 -0.00005 -0.00002 2.44633 R11 2.60845 0.00004 -0.00017 0.00016 -0.00001 2.60844 R12 2.49380 0.00002 0.00003 -0.00002 0.00001 2.49381 R13 2.49724 -0.00004 0.00011 -0.00019 -0.00007 2.49717 R14 2.55792 0.00001 -0.00017 0.00016 -0.00002 2.55791 R15 2.18723 0.00007 -0.00005 0.00006 0.00000 2.18724 R16 2.94703 0.00001 -0.00030 0.00035 0.00005 2.94708 R17 2.92112 0.00007 -0.00005 0.00009 0.00004 2.92116 R18 2.90042 0.00003 -0.00045 0.00053 0.00008 2.90050 R19 2.89455 -0.00002 -0.00016 0.00016 -0.00000 2.89455 R20 2.84998 -0.00001 -0.00002 0.00001 -0.00001 2.84997 R21 2.06475 -0.00005 0.00015 -0.00018 -0.00003 2.06472 R22 2.06150 -0.00000 -0.00001 0.00001 0.00000 2.06150 R23 2.05692 0.00000 0.00013 -0.00014 -0.00000 2.05691 R24 2.63027 -0.00003 -0.00008 0.00010 0.00002 2.63029 R25 2.63376 0.00006 -0.00021 0.00022 0.00002 2.63377 R26 2.05905 0.00001 -0.00004 0.00004 -0.00000 2.05905 R27 2.06286 -0.00001 0.00010 -0.00010 -0.00001 2.06285 R28 2.06376 -0.00001 0.00005 -0.00007 -0.00001 2.06375 R29 2.61116 -0.00003 0.00008 -0.00011 -0.00003 2.61113 R30 2.62613 -0.00003 0.00010 -0.00011 -0.00001 2.62611 R31 2.04566 -0.00001 0.00003 -0.00003 -0.00000 2.04566 R32 2.57983 -0.00001 0.00007 -0.00007 -0.00000 2.57983 R33 2.78638 0.00001 -0.00008 0.00011 0.00003 2.78641 R34 2.61524 0.00003 -0.00007 0.00011 0.00004 2.61527 R35 2.04533 0.00001 -0.00004 0.00004 0.00001 2.04534 R36 2.61320 0.00003 -0.00007 0.00007 0.00000 2.61320 R37 2.04671 0.00001 -0.00006 0.00007 0.00001 2.04672 R38 2.04206 -0.00002 0.00004 -0.00005 -0.00001 2.04205 R39 2.03957 0.00000 -0.00005 0.00005 -0.00000 2.03957 R40 2.64437 0.00004 -0.00007 0.00008 0.00001 2.64438 R41 2.64294 0.00004 -0.00028 0.00032 0.00004 2.64298 R42 2.04222 -0.00001 0.00003 -0.00005 -0.00002 2.04220 R43 2.61412 -0.00000 0.00007 -0.00009 -0.00002 2.61410 R44 2.04809 -0.00003 0.00005 -0.00005 -0.00000 2.04808 R45 2.61597 -0.00003 0.00015 -0.00018 -0.00003 2.61595 R46 2.04584 -0.00002 0.00010 -0.00011 -0.00002 2.04583 R47 2.64274 0.00002 -0.00017 0.00019 0.00002 2.64276 R48 2.04800 -0.00000 -0.00001 0.00002 0.00001 2.04801 R49 2.64075 0.00004 -0.00009 0.00011 0.00001 2.64076 R50 2.04820 0.00000 -0.00004 0.00005 0.00001 2.04821 R51 2.70958 -0.00005 0.00017 -0.00020 -0.00002 2.70955 A1 1.56124 -0.00003 0.00002 -0.00006 -0.00004 1.56120 A2 1.87856 0.00002 0.00008 -0.00015 -0.00008 1.87848 A3 2.10122 0.00007 0.00029 -0.00022 0.00007 2.10129 A4 1.90715 -0.00004 -0.00029 0.00029 0.00000 1.90715 A5 2.27438 -0.00003 0.00001 -0.00006 -0.00005 2.27433 A6 1.95745 -0.00002 -0.00002 0.00002 0.00000 1.95745 A7 1.79616 -0.00001 0.00034 -0.00044 -0.00010 1.79607 A8 1.79435 -0.00010 0.00014 -0.00027 -0.00013 1.79422 A9 1.87250 -0.00006 0.00003 -0.00018 -0.00015 1.87235 A10 1.90296 0.00007 0.00036 -0.00032 0.00004 1.90300 A11 1.92894 0.00002 0.00004 0.00006 0.00010 1.92904 A12 1.92227 -0.00000 0.00030 -0.00029 0.00002 1.92229 A13 1.91006 0.00002 -0.00039 0.00035 -0.00004 1.91003 A14 1.92640 -0.00005 -0.00033 0.00035 0.00003 1.92642 A15 1.94327 -0.00002 -0.00030 0.00021 -0.00010 1.94318 A16 1.97266 0.00002 0.00019 -0.00021 -0.00001 1.97265 A17 1.85491 -0.00001 0.00020 -0.00019 0.00001 1.85492 A18 1.91796 -0.00001 0.00012 -0.00015 -0.00003 1.91793 A19 1.89998 0.00001 -0.00018 0.00025 0.00008 1.90005 A20 1.87137 0.00001 -0.00004 0.00010 0.00006 1.87143 A21 1.94770 0.00011 0.00036 -0.00028 0.00008 1.94778 A22 1.89172 -0.00001 0.00015 -0.00008 0.00007 1.89179 A23 1.87566 -0.00006 -0.00018 0.00007 -0.00011 1.87555 A24 1.89774 -0.00002 -0.00005 0.00006 0.00001 1.89775 A25 1.94271 -0.00004 -0.00027 0.00020 -0.00007 1.94264 A26 1.90737 0.00001 -0.00001 0.00003 0.00002 1.90738 A27 2.14040 -0.00000 -0.00044 0.00048 0.00004 2.14044 A28 2.11211 0.00002 0.00025 -0.00026 -0.00001 2.11209 A29 2.03067 -0.00001 0.00019 -0.00021 -0.00003 2.03064 A30 1.92407 0.00002 -0.00016 0.00014 -0.00001 1.92406 A31 1.93325 -0.00001 -0.00007 0.00003 -0.00003 1.93322 A32 1.92023 -0.00002 0.00011 -0.00013 -0.00002 1.92022 A33 1.89911 -0.00000 -0.00000 0.00002 0.00002 1.89913 A34 1.89627 0.00000 0.00004 -0.00000 0.00004 1.89631 A35 1.89010 0.00001 0.00008 -0.00007 0.00001 1.89011 A36 1.98285 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-3.14060 0.00001 -0.00001 0.00018 0.00017 -3.14043 D26 0.00726 -0.00002 -0.00038 0.00011 -0.00027 0.00699 D27 -3.14107 0.00000 -0.00012 0.00024 0.00013 -3.14095 D28 -0.00738 0.00001 0.00032 -0.00032 -0.00000 -0.00738 D29 3.13770 0.00000 0.00020 -0.00012 0.00009 3.13779 D30 -0.91078 0.00001 -0.00083 -0.00019 -0.00101 -0.91180 D31 1.25797 -0.00001 -0.00076 -0.00038 -0.00114 1.25683 D32 -2.97729 0.00001 -0.00057 -0.00049 -0.00106 -2.97835 D33 -2.97981 -0.00003 -0.00145 0.00046 -0.00098 -2.98080 D34 -0.81106 -0.00005 -0.00137 0.00027 -0.00111 -0.81217 D35 1.23687 -0.00003 -0.00119 0.00016 -0.00103 1.23584 D36 1.18262 0.00001 -0.00098 -0.00002 -0.00100 1.18161 D37 -2.93182 -0.00000 -0.00091 -0.00021 -0.00112 -2.93294 D38 -0.88389 0.00001 -0.00073 -0.00032 -0.00105 -0.88494 D39 1.16817 0.00005 0.00044 0.00020 0.00064 1.16881 D40 -0.91755 0.00002 0.00006 0.00043 0.00049 -0.91705 D41 -3.01957 0.00003 0.00028 0.00023 0.00051 -3.01906 D42 -3.06477 0.00002 0.00086 -0.00037 0.00049 -3.06428 D43 1.13270 -0.00002 0.00049 -0.00014 0.00035 1.13305 D44 -0.96932 -0.00000 0.00070 -0.00034 0.00036 -0.96896 D45 -0.95377 0.00001 0.00036 0.00011 0.00047 -0.95330 D46 -3.03948 -0.00003 -0.00001 0.00034 0.00033 -3.03916 D47 1.14168 -0.00001 0.00020 0.00014 0.00034 1.14202 D48 -3.09538 -0.00001 0.00062 0.00037 0.00099 -3.09438 D49 0.05090 -0.00002 0.00094 0.00003 0.00098 0.05188 D50 1.12936 0.00004 0.00080 0.00034 0.00114 1.13050 D51 -2.00755 0.00003 0.00112 0.00001 0.00112 -2.00642 D52 -0.98890 0.00006 0.00088 0.00025 0.00113 -0.98777 D53 2.15738 0.00005 0.00120 -0.00009 0.00111 2.15849 D54 1.12537 0.00000 0.00013 0.00012 0.00025 1.12562 D55 -0.97757 0.00000 0.00028 -0.00002 0.00026 -0.97732 D56 -3.06677 0.00001 0.00015 0.00013 0.00028 -3.06649 D57 -1.07394 0.00000 0.00001 0.00035 0.00035 -1.07358 D58 3.10630 0.00000 0.00016 0.00020 0.00037 3.10667 D59 1.01711 0.00001 0.00003 0.00036 0.00038 1.01749 D60 -3.11858 -0.00001 0.00009 0.00016 0.00025 -3.11833 D61 1.06166 -0.00001 0.00024 0.00002 0.00026 1.06192 D62 -1.02754 -0.00000 0.00011 0.00017 0.00028 -1.02726 D63 1.94446 0.00001 -0.00019 0.00010 -0.00008 1.94438 D64 -1.22725 0.00001 0.00016 -0.00007 0.00009 -1.22716 D65 -2.15620 -0.00001 -0.00035 0.00011 -0.00024 -2.15644 D66 0.95528 -0.00001 -0.00000 -0.00007 -0.00007 0.95521 D67 -0.09377 0.00000 -0.00051 0.00038 -0.00013 -0.09390 D68 3.01770 0.00000 -0.00017 0.00021 0.00004 3.01774 D69 -0.00056 0.00001 -0.00007 0.00014 0.00006 -0.00050 D70 -3.14122 -0.00000 0.00004 -0.00005 -0.00001 -3.14124 D71 3.13655 0.00002 -0.00038 0.00046 0.00008 3.13663 D72 -0.00411 0.00000 -0.00027 0.00027 0.00000 -0.00411 D73 3.14063 0.00000 -0.00008 0.00011 0.00003 3.14065 D74 0.00731 0.00001 0.00004 0.00001 0.00005 0.00736 D75 0.00344 -0.00000 0.00022 -0.00021 0.00001 0.00345 D76 -3.12989 0.00000 0.00035 -0.00031 0.00004 -3.12985 D77 -3.13899 -0.00002 0.00023 -0.00032 -0.00009 -3.13907 D78 0.00271 -0.00001 0.00015 -0.00022 -0.00007 0.00264 D79 0.00169 -0.00000 0.00012 -0.00013 -0.00001 0.00168 D80 -3.13980 0.00000 0.00004 -0.00004 0.00000 -3.13979 D81 -0.00048 -0.00000 -0.00004 0.00003 -0.00001 -0.00048 D82 -3.14096 0.00000 -0.00007 0.00009 0.00001 -3.14095 D83 3.13269 -0.00000 -0.00016 0.00013 -0.00004 3.13265 D84 -0.00780 -0.00000 -0.00020 0.00019 -0.00001 -0.00781 D85 0.00178 0.00001 -0.00037 0.00049 0.00012 0.00190 D86 -3.13312 0.00000 -0.00013 0.00012 -0.00001 -3.13313 D87 3.13806 0.00000 -0.00004 0.00006 0.00002 3.13808 D88 0.00316 -0.00000 0.00021 -0.00031 -0.00011 0.00306 D89 -3.02557 -0.00001 -0.00004 -0.00060 -0.00065 -3.02622 D90 0.11690 -0.00001 -0.00000 -0.00067 -0.00067 0.11623 D91 0.12154 -0.00000 -0.00039 -0.00016 -0.00055 0.12099 D92 -3.01917 -0.00001 -0.00035 -0.00023 -0.00057 -3.01975 D93 -3.14137 -0.00000 0.00006 -0.00009 -0.00003 -3.14140 D94 0.00159 -0.00000 0.00009 -0.00007 0.00001 0.00160 D95 0.00012 -0.00001 0.00014 -0.00019 -0.00005 0.00007 D96 -3.14011 -0.00001 0.00017 -0.00017 -0.00000 -3.14011 D97 3.14080 0.00000 -0.00010 0.00015 0.00004 3.14084 D98 -0.00217 0.00000 -0.00013 0.00012 -0.00000 -0.00217 D99 -0.00188 0.00000 -0.00007 0.00009 0.00002 -0.00186 D100 3.13834 -0.00000 -0.00009 0.00006 -0.00003 3.13831 D101 -3.13532 -0.00000 0.00007 -0.00011 -0.00004 -3.13537 D102 0.01396 -0.00000 0.00011 -0.00018 -0.00007 0.01388 D103 0.00540 0.00000 0.00003 -0.00005 -0.00002 0.00538 D104 -3.12851 -0.00000 0.00006 -0.00011 -0.00005 -3.12856 D105 3.13649 0.00000 -0.00009 0.00012 0.00004 3.13652 D106 -0.00333 0.00000 -0.00008 0.00010 0.00003 -0.00330 D107 -0.00425 -0.00000 -0.00005 0.00006 0.00001 -0.00423 D108 3.13912 -0.00000 -0.00003 0.00004 0.00000 3.13912 D109 -0.00295 0.00000 0.00001 0.00001 0.00002 -0.00293 D110 -3.14077 -0.00000 -0.00000 0.00000 -0.00000 -3.14077 D111 3.13107 0.00000 -0.00003 0.00008 0.00005 3.13112 D112 -0.00675 0.00000 -0.00004 0.00007 0.00003 -0.00672 D113 0.00067 -0.00000 0.00002 -0.00003 -0.00001 0.00066 D114 -3.13966 -0.00000 0.00000 -0.00001 -0.00000 -3.13966 D115 3.14046 -0.00000 0.00001 -0.00001 0.00000 3.14046 D116 0.00013 0.00000 -0.00001 0.00002 0.00001 0.00014 D117 -0.00072 -0.00000 -0.00003 0.00002 -0.00001 -0.00074 D118 -3.14088 -0.00000 -0.00002 -0.00000 -0.00002 -3.14091 D119 3.13712 -0.00000 -0.00002 0.00003 0.00001 3.13712 D120 -0.00305 -0.00000 -0.00001 0.00001 -0.00000 -0.00305 D121 0.00185 0.00000 0.00001 -0.00001 0.00001 0.00186 D122 -3.14117 0.00000 0.00001 0.00001 0.00002 -3.14116 D123 -3.14100 0.00000 0.00004 -0.00003 0.00001 -3.14099 D124 -0.00084 0.00000 0.00003 -0.00001 0.00001 -0.00082 Item Value Threshold Converged? Maximum Force 0.000423 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.011615 0.000006 NO RMS Displacement 0.001807 0.000004 NO Predicted change in Energy=-1.508288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747943 -1.742083 2.565454 2 9 0 -3.543235 -1.095686 1.743005 3 9 0 -7.012580 -1.093870 -1.393853 4 8 0 -0.864995 0.257861 -1.278205 5 7 0 -2.114602 2.041548 0.696211 6 7 0 1.541495 -1.028248 0.241963 7 7 0 -1.824208 2.731966 -0.431223 8 7 0 -3.467418 3.759020 0.710458 9 7 0 8.630708 0.992196 -1.644960 10 6 0 -1.554221 -0.222650 -0.147385 11 6 0 -0.891042 -1.574214 0.259555 12 6 0 -1.417633 0.803996 1.000168 13 6 0 -3.033953 -0.459344 -0.479384 14 6 0 -0.807526 -2.534663 -0.930722 15 6 0 0.474832 -1.399451 0.874636 16 6 0 -3.958365 -0.881962 0.471517 17 6 0 -3.520613 -0.262685 -1.770499 18 6 0 2.647299 -0.984486 1.066940 19 6 0 -5.294993 -1.102863 0.199746 20 6 0 -4.855410 -0.471289 -2.096092 21 6 0 -3.096830 2.668370 1.358044 22 6 0 2.403804 -1.338338 2.362793 23 6 0 -5.719338 -0.887680 -1.099841 24 6 0 3.943345 -0.569050 0.499635 25 6 0 -2.663289 3.749153 -0.378335 26 6 0 5.125022 -0.634404 1.246323 27 6 0 4.000864 -0.096262 -0.815375 28 6 0 6.331257 -0.233561 0.700525 29 6 0 5.202715 0.306217 -1.372020 30 6 0 6.375181 0.240190 -0.614543 31 6 0 7.623203 0.656035 -1.184975 32 1 0 -1.536182 -2.014058 1.023831 33 1 0 -0.360213 1.030733 1.143407 34 1 0 -1.831156 0.415970 1.929257 35 1 0 -0.149400 -2.127831 -1.697919 36 1 0 -1.795282 -2.699152 -1.365347 37 1 0 -0.410994 -3.498983 -0.605911 38 1 0 -1.056674 1.211805 -1.358029 39 1 0 -2.821720 0.055368 -2.533538 40 1 0 -5.975635 -1.430097 0.975065 41 1 0 -5.225245 -0.316649 -3.102257 42 1 0 -3.499287 2.304208 2.292452 43 1 0 3.089940 -1.378344 3.194951 44 1 0 -2.689973 4.505831 -1.149447 45 1 0 5.109925 -1.008273 2.263483 46 1 0 3.087086 -0.047840 -1.393905 47 1 0 7.241293 -0.288616 1.286473 48 1 0 5.237699 0.672986 -2.391345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416838 0.000000 3 F 8.736246 4.677204 0.000000 4 O 4.623317 4.258259 6.295502 0.000000 5 N 5.099421 3.602639 6.179757 2.939622 0.000000 6 N 2.556931 5.302090 8.709328 3.123489 4.795523 7 N 5.967675 4.725806 6.517889 2.785438 1.353556 8 N 7.174427 4.963876 6.367640 4.794319 2.186326 9 N 9.345687 12.807907 15.783763 9.531115 11.047349 10 C 3.868866 2.879574 5.666250 1.408786 2.480378 11 C 2.834012 3.076320 6.359065 2.392046 3.842071 12 C 3.690847 2.945978 6.374689 2.407209 1.452478 13 C 5.021871 2.367132 4.131385 2.420099 2.912334 14 C 3.907802 4.087001 6.386944 2.814647 5.029619 15 C 1.746669 4.122039 7.829480 3.029282 4.310161 16 C 5.222424 1.354508 3.585072 3.732246 3.463648 17 C 6.261762 3.610971 3.609233 2.750568 3.656640 18 C 2.535163 6.228334 9.968988 4.402198 5.654205 19 C 6.520908 2.334600 2.343020 4.864236 4.499854 20 C 7.398817 4.104917 2.352472 4.138116 4.650090 21 C 5.974296 3.809933 6.087732 4.212060 1.340037 22 C 1.716380 5.984171 10.141028 5.146821 5.883632 23 C 7.482654 3.586149 1.342174 4.990863 4.979990 24 C 3.981735 7.607379 11.130724 5.192749 6.599439 25 C 7.103243 5.361609 6.588055 4.028988 2.090842 26 C 4.703815 8.694720 12.429924 6.561226 7.737926 27 C 4.971945 8.028549 11.073654 4.900633 6.652372 28 C 6.076759 9.966726 13.534567 7.479499 8.746924 29 C 6.288420 9.389375 12.295289 6.068628 7.799493 30 C 6.760739 10.281906 13.476616 7.270551 8.777208 31 C 8.190598 11.676084 14.741503 8.498043 10.014158 32 H 2.769079 2.321397 6.056639 3.303253 4.109726 33 H 3.307376 3.874636 7.430047 2.591590 2.073551 34 H 3.422527 2.291508 6.337967 3.353547 2.059915 35 H 4.373828 4.942004 6.947285 2.525819 5.193997 36 H 4.778616 3.910025 5.458749 3.101122 5.179404 37 H 3.806231 4.593929 7.070103 3.843433 5.940984 38 H 5.232190 4.596077 6.386724 0.976280 2.455115 39 H 6.478660 4.487130 4.492542 2.333588 3.856969 40 H 6.916153 2.572573 2.607696 5.834815 5.199774 41 H 8.356661 5.187738 2.591771 4.761198 5.446610 42 H 5.872474 3.444285 6.122010 4.886370 2.129396 43 H 2.452249 6.796106 11.099503 6.190946 6.710188 44 H 8.040906 6.361707 7.078227 4.625188 3.132123 45 H 4.433571 8.669240 12.662485 7.060192 7.996970 46 H 4.900875 7.409410 10.153690 3.965575 5.982616 47 H 6.775836 10.824317 14.526027 8.519866 9.659754 48 H 7.110579 9.865388 12.417170 6.217258 8.090878 6 7 8 9 10 6 N 0.000000 7 N 5.091203 0.000000 8 N 6.944540 2.249092 0.000000 9 N 7.609180 10.667954 12.632022 0.000000 10 C 3.222427 2.980472 4.499990 10.365875 0.000000 11 C 2.493116 4.459951 5.940068 10.043773 1.559529 12 C 3.562083 2.435416 3.608007 10.392367 1.545813 13 C 4.666768 3.413248 4.404340 11.812276 1.534880 14 C 3.026942 5.387070 7.027015 10.100948 2.552758 15 C 1.294541 4.905045 6.494468 8.864911 2.558602 16 C 5.506592 4.293022 4.672989 12.902585 2.568587 17 C 5.501002 3.693154 4.725684 12.216591 2.550058 18 C 1.380328 6.004239 7.747108 6.860238 4.439341 19 C 6.837025 5.210603 5.219077 14.202724 3.858581 20 C 6.833527 4.713896 5.262961 13.572792 3.841501 21 C 6.035287 2.196608 1.321445 12.221406 3.606100 22 C 2.310336 6.499999 7.948869 7.763235 4.817854 23 C 7.385112 5.359190 5.471759 14.482918 4.324076 24 C 2.458891 6.710281 8.584640 5.385921 5.546338 25 C 6.394415 1.319668 1.353585 11.694423 4.130205 26 C 3.742394 7.901798 9.665368 4.826509 6.835513 27 C 2.834618 6.486749 8.542049 4.827878 5.596531 28 C 4.876846 8.751389 10.580871 3.505889 7.930941 29 C 4.217851 7.493131 9.561891 3.506594 6.887352 30 C 5.070213 8.571612 10.536344 2.591269 7.956624 31 C 6.469940 9.702124 11.671463 1.157436 9.277596 32 H 3.324941 4.972413 6.095597 10.932780 2.140377 33 H 2.944232 2.741703 4.157609 9.413456 2.159344 34 H 4.038255 3.306925 3.916478 11.070577 2.190198 35 H 2.798455 5.294065 7.173878 9.318137 2.829733 36 H 4.063182 5.510941 6.986629 11.063703 2.770308 37 H 3.261232 6.391590 7.984558 10.149024 3.500225 38 H 3.785273 1.938806 4.071686 9.694118 1.941875 39 H 5.283490 3.546679 4.965629 11.524987 2.716169 40 H 7.563476 6.044399 5.769584 15.035867 4.718763 41 H 7.581488 5.291080 5.851311 13.993722 4.713441 42 H 6.381164 3.226030 2.149464 12.820350 4.015109 43 H 3.352669 7.361565 8.692764 7.729445 5.837386 44 H 7.104039 2.100474 2.149743 11.863768 4.965138 45 H 4.101296 8.326645 9.935279 5.627941 7.130240 46 H 2.454815 5.724936 7.866514 5.645924 4.808961 47 H 5.841725 9.708641 11.462619 3.487729 8.911866 48 H 4.846693 7.612622 9.742887 3.488767 7.208863 11 12 13 14 15 11 C 0.000000 12 C 2.545916 0.000000 13 C 2.526071 2.529347 0.000000 14 C 1.531730 3.904768 3.076952 0.000000 15 C 1.508138 2.907295 3.876693 2.488467 0.000000 16 C 3.151604 3.094712 1.391889 3.824327 4.481466 17 C 3.571536 3.638259 1.393732 3.637024 4.924688 18 C 3.676888 4.441486 5.911304 4.281299 2.220087 19 C 4.429507 4.394395 2.446964 4.844106 5.816728 20 C 4.741490 4.799113 2.435486 4.690518 6.172373 21 C 4.906292 2.534496 3.628042 6.127880 5.434854 22 C 3.916026 4.587998 6.198371 4.753008 2.437063 23 C 5.062778 5.077053 2.789216 5.183343 6.521366 24 C 4.943612 5.556607 7.046504 5.336698 3.586192 25 C 5.646769 3.482223 4.225997 6.575357 6.158398 26 C 6.168466 6.703426 8.341318 6.598912 4.727336 27 C 5.222123 5.785048 7.052190 5.392562 4.121570 28 C 7.358900 7.823784 9.441945 7.675823 5.973886 29 C 6.582699 7.050111 8.320191 6.662457 5.505419 30 C 7.540166 7.978290 9.436070 7.706560 6.302396 31 C 8.919251 9.302336 10.738571 9.017893 7.717916 32 H 1.092605 2.820646 2.630610 2.149941 2.108122 33 H 2.801557 1.090900 3.464486 4.148994 2.583667 34 H 2.762707 1.088472 2.830979 4.234800 3.118584 35 H 2.165231 4.181351 3.548144 1.089602 2.745586 36 H 2.173348 4.243858 2.708501 1.091612 3.443859 37 H 2.164304 4.701962 4.016881 1.092087 2.717488 38 H 3.225820 2.420268 2.733934 3.778980 3.761511 39 H 3.766221 3.875433 2.128267 3.651609 4.959779 40 H 5.136712 5.076139 3.422174 5.617956 6.451322 41 H 5.627483 5.708209 3.420758 5.399202 7.034133 42 H 5.096839 2.872963 3.941678 6.406957 5.614349 43 H 4.950064 5.467897 7.200512 5.792107 3.496155 44 H 6.495258 4.465789 5.021978 7.291090 6.998947 45 H 6.351977 6.891247 8.610888 6.895581 4.854482 46 H 4.570476 5.172012 6.202645 4.644010 3.714432 47 H 8.297120 8.732283 10.427276 8.645471 6.869392 48 H 7.045470 7.470808 8.564929 6.997656 6.135677 16 17 18 19 20 16 C 0.000000 17 C 2.366805 0.000000 18 C 6.633237 6.827532 0.000000 19 C 1.381750 2.781400 7.990372 0.000000 20 C 2.750629 1.389680 8.158357 2.421361 0.000000 21 C 3.759392 4.307953 6.813452 4.516168 4.988097 22 C 6.652999 7.303413 1.365187 8.000356 8.563271 23 C 2.360132 2.382182 8.643201 1.383943 1.382848 24 C 7.907954 7.807563 1.474503 9.258606 9.174173 25 C 4.883308 4.332201 7.259374 5.549964 5.056502 26 C 9.119732 9.164408 2.508754 10.482914 10.526507 27 C 8.100787 7.583705 2.482779 9.405141 8.956253 28 C 10.312574 10.157073 3.777525 11.669454 11.533390 29 C 9.419967 8.750936 3.760929 10.707839 10.114083 30 C 10.450881 9.975763 4.268995 11.775390 11.350214 31 C 11.800089 11.196942 5.702811 13.110719 12.562514 32 H 2.730140 3.848838 4.308525 3.954498 4.809504 33 H 4.129955 4.489087 3.621062 5.458459 5.740838 34 H 2.886979 4.123473 4.770894 4.158873 5.112413 35 H 4.557066 3.853454 4.095511 5.579320 5.004918 36 H 3.369744 3.012853 5.347207 4.152785 3.855093 37 H 4.538005 4.636768 4.298172 5.499447 5.580359 38 H 4.018820 2.900905 4.942023 5.074220 4.219946 39 H 3.346775 1.082515 6.629849 3.863861 2.145838 40 H 2.150207 3.863690 8.634929 1.082347 3.406790 41 H 3.833592 2.163854 8.933374 3.395029 1.083079 42 H 3.698409 4.805930 7.077987 4.383162 5.366728 43 H 7.572456 8.342649 2.208956 8.908100 9.588873 44 H 5.767551 4.880001 7.971350 6.329605 5.509716 45 H 9.244510 9.555892 2.738029 10.608028 10.890461 46 H 7.335798 6.621908 2.669547 8.597211 7.984711 47 H 11.244934 11.187688 4.651581 12.609617 12.562059 48 H 9.756098 8.830004 4.627864 10.991133 10.162057 21 22 23 24 25 21 C 0.000000 22 C 6.878969 0.000000 23 C 5.056109 8.841853 0.000000 24 C 7.796270 2.536405 9.799352 0.000000 25 C 2.090708 7.685817 5.600020 7.941368 0.000000 26 C 8.861132 3.024409 11.098142 1.399347 9.083659 27 C 7.921124 3.767507 9.756515 1.398603 7.706436 28 C 9.886474 4.405514 12.201886 2.419717 9.895848 29 C 9.050716 4.948463 10.990482 2.419751 8.643797 30 C 9.975277 5.208465 12.156685 2.794653 9.698585 31 C 11.199801 6.618633 13.431816 4.228486 10.771720 32 H 4.946964 4.215792 4.824676 5.691050 6.037470 33 H 3.196404 3.839166 6.118226 4.636202 3.874231 34 H 2.646039 4.604394 5.098322 6.029839 4.138543 35 H 6.405451 4.861227 5.737584 4.899960 6.526858 36 H 6.158018 5.777817 4.330143 6.399011 6.580902 37 H 7.007645 4.626519 5.936445 5.363489 7.593425 38 H 3.696062 5.685302 5.120052 5.623393 3.158978 39 H 4.695516 7.295380 3.367642 7.440171 4.279491 40 H 5.023109 8.494069 2.159893 9.967628 6.295074 41 H 5.773628 9.439969 2.140064 9.853953 5.523958 42 H 1.080604 6.936827 5.159886 8.176954 3.149582 43 H 7.617497 1.079292 9.812715 2.940746 8.494660 44 H 3.135172 8.510976 6.186232 8.513213 1.080688 45 H 9.038161 2.727983 11.340168 2.159857 9.488685 46 H 7.293274 4.030514 8.851265 2.142507 6.965296 47 H 10.752939 5.065736 13.192093 3.402090 10.824782 48 H 9.354350 5.888821 11.142725 3.402319 8.714392 26 27 28 29 30 26 C 0.000000 27 C 2.409134 0.000000 28 C 1.383320 2.783439 0.000000 29 C 2.783257 1.384300 2.420828 0.000000 30 C 2.406374 2.406432 1.398489 1.397429 0.000000 31 C 3.717170 3.718049 2.452675 2.452778 1.433833 32 H 6.806216 6.141621 8.072873 7.519076 8.387822 33 H 5.733330 4.911817 6.824248 6.148046 7.005775 34 H 7.068104 6.465899 8.279895 7.770831 8.593357 35 H 6.222412 4.704344 7.165173 5.888627 7.025054 36 H 7.679493 6.377525 8.740000 7.616052 8.715498 37 H 6.502619 5.575561 7.604453 6.824968 7.748139 38 H 6.957334 5.252067 7.804373 6.324573 7.531884 39 H 8.826881 7.037239 9.711829 8.111942 9.396791 40 H 11.132443 10.223274 12.367969 11.553315 12.564210 41 H 11.231168 9.507865 12.166380 10.588864 11.877234 42 H 9.171070 8.465998 10.276872 9.651174 10.498376 43 H 2.914130 4.307695 4.247214 5.306485 5.284383 44 H 9.655872 8.127618 10.356970 8.943200 10.032887 45 H 1.083799 3.397226 2.129476 3.866959 3.382686 46 H 3.386450 1.082605 3.865977 2.145162 3.391451 47 H 2.144711 3.867188 1.083758 3.402530 2.154912 48 H 3.867117 2.145969 3.402551 1.083867 2.153649 31 32 33 34 35 31 C 0.000000 32 H 9.792985 0.000000 33 H 8.324464 3.266183 0.000000 34 H 9.956956 2.609950 1.777404 0.000000 35 H 8.272024 3.056801 4.253716 4.738737 0.000000 36 H 9.999884 2.498931 4.718613 4.534279 1.773680 37 H 9.063543 2.475300 4.856030 4.875530 1.772278 38 H 8.699372 4.038488 2.602888 3.469788 3.477332 39 H 10.548736 4.311613 4.531035 4.585606 3.550480 40 H 13.926453 4.477961 6.133269 4.636286 6.447999 41 H 13.027076 5.789213 6.596184 6.113322 5.569268 42 H 11.769399 4.910254 3.577125 2.545587 6.840158 43 H 6.623664 5.149651 4.681458 5.388760 5.915677 44 H 11.008351 6.968739 4.770877 5.190659 7.124661 45 H 4.580213 6.835135 5.944285 7.093573 6.678818 46 H 4.595155 5.575488 4.414198 5.953792 3.859226 47 H 2.673252 8.949312 7.716479 9.122442 8.179954 48 H 2.673245 8.047925 6.630165 8.288690 6.111158 36 37 38 39 40 36 H 0.000000 37 H 1.769951 0.000000 38 H 3.980099 4.813950 0.000000 39 H 3.163167 4.707521 2.415483 0.000000 40 H 4.956145 6.143696 6.051377 4.946118 0.000000 41 H 4.523033 6.287766 4.770272 2.497754 4.292715 42 H 6.427809 7.184364 4.526115 5.367174 4.670422 43 H 6.812213 5.585715 6.680787 8.355767 9.333554 44 H 7.263530 8.340637 3.682632 4.662583 7.109456 45 H 7.981814 6.702060 7.488059 9.330258 11.168150 46 H 5.555879 4.976734 4.331136 6.018588 9.468662 47 H 9.721241 8.511467 8.837472 10.769170 13.269783 48 H 7.866818 7.245746 6.401344 8.084300 11.895148 41 42 43 44 45 41 H 0.000000 42 H 6.241050 0.000000 43 H 10.484481 7.602211 0.000000 44 H 5.787692 4.165189 9.322269 0.000000 45 H 11.665558 9.224526 2.254978 10.143561 0.000000 46 H 8.490322 7.905800 4.777850 7.360033 4.288449 47 H 13.216517 11.094809 4.697183 11.293825 2.452587 48 H 10.533660 10.046580 6.326732 8.892750 4.950796 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477825 4.297140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748027 0.0627332 0.0595983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4599252608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000079 0.000163 -0.000247 Rot= 1.000000 -0.000020 -0.000009 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2791 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3313 2885. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576247 A.U. after 8 cycles NFock= 8 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 0.000034027 -0.000023186 0.000085777 2 9 0.000008873 0.000008239 0.000008743 3 9 0.000033240 0.000003355 0.000000954 4 8 -0.000020246 -0.000050501 0.000002081 5 7 0.000015267 -0.000073319 -0.000068801 6 7 -0.000035011 0.000000129 -0.000043939 7 7 -0.000042618 -0.000005401 0.000047919 8 7 -0.000071009 0.000028097 0.000025810 9 7 0.000059595 0.000014361 -0.000025514 10 6 0.000039142 0.000060628 -0.000083899 11 6 -0.000013731 -0.000038237 0.000049854 12 6 0.000003517 -0.000005816 0.000058270 13 6 0.000000678 -0.000031930 0.000104098 14 6 -0.000001290 0.000009852 0.000003163 15 6 0.000007286 0.000028380 -0.000082821 16 6 -0.000001862 0.000014184 -0.000061009 17 6 -0.000038496 -0.000004163 -0.000042144 18 6 0.000033021 -0.000010097 0.000035322 19 6 0.000034882 -0.000004515 0.000023093 20 6 0.000058015 0.000024188 -0.000011499 21 6 0.000002289 0.000073593 0.000023508 22 6 -0.000026695 -0.000002466 -0.000033835 23 6 -0.000075268 -0.000010396 0.000006211 24 6 -0.000021802 0.000005754 0.000009297 25 6 0.000051421 0.000005923 0.000005943 26 6 -0.000002971 -0.000018782 0.000043221 27 6 0.000022022 0.000005970 -0.000032407 28 6 0.000056122 0.000000540 0.000018612 29 6 -0.000031388 0.000012063 -0.000047212 30 6 0.000009385 -0.000002756 0.000002720 31 6 -0.000096383 -0.000017114 0.000039085 32 1 -0.000003639 0.000021385 -0.000023858 33 1 -0.000001569 -0.000009213 0.000014290 34 1 -0.000001587 0.000000997 -0.000002757 35 1 0.000006025 -0.000003119 -0.000017675 36 1 0.000010712 0.000002240 0.000004903 37 1 -0.000002355 0.000009984 -0.000000349 38 1 0.000008983 0.000004315 -0.000002216 39 1 -0.000010225 0.000000560 -0.000002636 40 1 -0.000004259 -0.000001633 0.000002306 41 1 -0.000005311 0.000003224 -0.000006768 42 1 0.000013713 -0.000025869 -0.000018127 43 1 -0.000005785 -0.000007772 0.000002831 44 1 0.000000112 -0.000004799 0.000007732 45 1 0.000007431 0.000011384 -0.000023354 46 1 0.000010965 0.000004886 0.000002334 47 1 -0.000008346 -0.000003896 0.000000496 48 1 -0.000004878 0.000000748 0.000002246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104098 RMS 0.000031223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073970 RMS 0.000017239 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= -1.42D-06 DEPred=-1.51D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-03 DXNew= 2.8716D-01 2.2480D-02 Trust test= 9.43D-01 RLast= 7.49D-03 DXMaxT set to 1.71D-01 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00257 0.00348 0.00416 0.00659 0.00697 Eigenvalues --- 0.01013 0.01105 0.01263 0.01515 0.01522 Eigenvalues --- 0.01638 0.01700 0.01789 0.01810 0.02015 Eigenvalues --- 0.02118 0.02124 0.02174 0.02180 0.02198 Eigenvalues --- 0.02211 0.02211 0.02218 0.02228 0.02237 Eigenvalues --- 0.02242 0.02266 0.02271 0.02304 0.02307 Eigenvalues --- 0.02317 0.02419 0.02515 0.02525 0.02608 Eigenvalues --- 0.02865 0.02921 0.03854 0.04786 0.04917 Eigenvalues --- 0.05283 0.05588 0.05615 0.05681 0.05846 Eigenvalues --- 0.06619 0.07628 0.08536 0.09345 0.12807 Eigenvalues --- 0.14803 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16020 0.16061 0.16108 0.16141 0.17045 Eigenvalues --- 0.17551 0.18808 0.19607 0.21981 0.22339 Eigenvalues --- 0.22675 0.23031 0.23309 0.23649 0.24149 Eigenvalues --- 0.24227 0.24517 0.24838 0.24916 0.25000 Eigenvalues --- 0.25006 0.25104 0.25183 0.25870 0.26166 Eigenvalues --- 0.27043 0.27756 0.28936 0.29464 0.29927 Eigenvalues --- 0.30808 0.31672 0.32901 0.33688 0.34553 Eigenvalues --- 0.34624 0.34689 0.34756 0.34979 0.35250 Eigenvalues --- 0.35322 0.35517 0.35524 0.35549 0.35630 Eigenvalues --- 0.35671 0.35702 0.35762 0.35922 0.36123 Eigenvalues --- 0.36295 0.39890 0.40622 0.42154 0.42712 Eigenvalues --- 0.43241 0.43524 0.44649 0.46081 0.46614 Eigenvalues --- 0.47067 0.47129 0.47715 0.47894 0.47986 Eigenvalues --- 0.48294 0.48541 0.49204 0.50156 0.52278 Eigenvalues --- 0.52730 0.53487 0.55352 0.56096 0.60979 Eigenvalues --- 0.63254 0.66191 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.45622196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01505 0.00873 0.34335 -0.21028 -0.14525 RFO-DIIS coefs: -0.04914 0.03731 -0.00616 0.00639 Iteration 1 RMS(Cart)= 0.00133423 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30073 0.00007 -0.00013 0.00025 0.00012 3.30085 R2 3.24349 -0.00003 0.00009 -0.00012 -0.00003 3.24346 R3 2.55965 0.00001 0.00000 0.00001 0.00001 2.55966 R4 2.53634 -0.00003 -0.00002 -0.00003 -0.00006 2.53628 R5 2.66222 -0.00002 0.00004 -0.00007 -0.00003 2.66218 R6 1.84490 0.00000 0.00004 -0.00002 0.00002 1.84492 R7 2.55785 -0.00005 0.00011 -0.00017 -0.00006 2.55779 R8 2.74479 0.00002 0.00009 -0.00004 0.00005 2.74484 R9 2.53230 0.00005 -0.00007 0.00012 0.00006 2.53236 R10 2.44633 0.00000 -0.00003 0.00003 -0.00000 2.44633 R11 2.60844 0.00004 -0.00006 0.00010 0.00004 2.60848 R12 2.49381 0.00000 -0.00000 0.00000 0.00000 2.49381 R13 2.49717 0.00001 0.00003 -0.00003 -0.00000 2.49717 R14 2.55791 0.00003 -0.00009 0.00011 0.00002 2.55792 R15 2.18724 0.00007 -0.00004 0.00006 0.00003 2.18726 R16 2.94708 0.00000 0.00010 -0.00005 0.00005 2.94714 R17 2.92116 0.00004 0.00001 0.00007 0.00008 2.92124 R18 2.90050 -0.00000 -0.00010 0.00012 0.00003 2.90053 R19 2.89455 -0.00001 0.00000 -0.00000 0.00000 2.89455 R20 2.84997 -0.00000 0.00003 -0.00003 0.00000 2.84997 R21 2.06472 -0.00002 0.00005 -0.00009 -0.00004 2.06469 R22 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05691 -0.00000 0.00005 -0.00006 -0.00001 2.05690 R24 2.63029 -0.00005 0.00001 -0.00004 -0.00004 2.63025 R25 2.63377 0.00005 -0.00009 0.00013 0.00005 2.63382 R26 2.05905 0.00001 -0.00005 0.00006 0.00001 2.05906 R27 2.06285 -0.00001 0.00003 -0.00006 -0.00003 2.06282 R28 2.06375 -0.00001 0.00002 -0.00003 -0.00002 2.06373 R29 2.61113 -0.00001 -0.00001 -0.00004 -0.00004 2.61108 R30 2.62611 -0.00003 0.00004 -0.00007 -0.00003 2.62609 R31 2.04566 -0.00000 0.00001 -0.00002 -0.00000 2.04565 R32 2.57983 -0.00001 0.00001 -0.00002 -0.00001 2.57982 R33 2.78641 0.00000 0.00001 0.00001 0.00003 2.78643 R34 2.61527 0.00002 0.00002 0.00004 0.00005 2.61533 R35 2.04534 0.00000 -0.00001 0.00002 0.00001 2.04535 R36 2.61320 0.00003 -0.00004 0.00007 0.00003 2.61323 R37 2.04672 0.00001 -0.00001 0.00003 0.00002 2.04674 R38 2.04205 -0.00002 0.00004 -0.00006 -0.00002 2.04202 R39 2.03957 -0.00000 -0.00000 0.00001 0.00000 2.03957 R40 2.64438 0.00003 -0.00005 0.00009 0.00004 2.64442 R41 2.64298 0.00003 -0.00004 0.00011 0.00007 2.64304 R42 2.04220 -0.00001 0.00003 -0.00004 -0.00001 2.04220 R43 2.61410 0.00001 -0.00002 0.00002 -0.00001 2.61409 R44 2.04808 -0.00002 0.00005 -0.00008 -0.00004 2.04805 R45 2.61595 -0.00002 0.00003 -0.00007 -0.00004 2.61590 R46 2.04583 -0.00001 0.00002 -0.00005 -0.00003 2.04580 R47 2.64276 0.00002 -0.00002 0.00007 0.00005 2.64281 R48 2.04801 -0.00001 0.00001 -0.00002 -0.00000 2.04800 R49 2.64076 0.00003 -0.00005 0.00008 0.00003 2.64079 R50 2.04821 -0.00000 0.00001 -0.00001 0.00001 2.04822 R51 2.70955 -0.00004 0.00006 -0.00013 -0.00007 2.70949 A1 1.56120 -0.00002 0.00006 -0.00010 -0.00004 1.56116 A2 1.87848 0.00002 0.00004 -0.00009 -0.00005 1.87843 A3 2.10129 0.00005 0.00019 0.00000 0.00019 2.10148 A4 1.90715 -0.00003 -0.00012 0.00005 -0.00008 1.90707 A5 2.27433 -0.00002 -0.00004 -0.00003 -0.00008 2.27425 A6 1.95745 -0.00002 0.00010 -0.00012 -0.00003 1.95742 A7 1.79607 0.00003 0.00029 -0.00023 0.00005 1.79612 A8 1.79422 -0.00005 0.00035 -0.00041 -0.00007 1.79415 A9 1.87235 -0.00002 0.00009 -0.00013 -0.00004 1.87231 A10 1.90300 0.00006 0.00009 0.00024 0.00033 1.90334 A11 1.92904 -0.00000 0.00004 0.00008 0.00012 1.92916 A12 1.92229 -0.00003 0.00017 -0.00036 -0.00020 1.92209 A13 1.91003 0.00001 -0.00019 0.00003 -0.00016 1.90987 A14 1.92642 -0.00002 -0.00018 0.00013 -0.00005 1.92637 A15 1.94318 0.00001 -0.00011 0.00012 0.00001 1.94319 A16 1.97265 0.00000 0.00013 -0.00014 -0.00001 1.97264 A17 1.85492 -0.00001 0.00007 -0.00017 -0.00010 1.85483 A18 1.91793 -0.00002 0.00010 -0.00014 -0.00004 1.91789 A19 1.90005 0.00000 -0.00006 0.00012 0.00006 1.90011 A20 1.87143 0.00001 -0.00014 0.00022 0.00008 1.87151 A21 1.94778 0.00006 0.00019 -0.00000 0.00019 1.94797 A22 1.89179 -0.00001 0.00008 0.00003 0.00011 1.89190 A23 1.87555 -0.00003 -0.00011 -0.00006 -0.00017 1.87539 A24 1.89775 -0.00001 -0.00002 0.00007 0.00005 1.89780 A25 1.94264 -0.00002 -0.00018 0.00004 -0.00014 1.94250 A26 1.90738 0.00000 0.00005 -0.00009 -0.00004 1.90734 A27 2.14044 -0.00001 -0.00019 0.00016 -0.00002 2.14041 A28 2.11209 0.00001 0.00011 -0.00007 0.00004 2.11213 A29 2.03064 -0.00001 0.00008 -0.00009 -0.00002 2.03063 A30 1.92406 0.00002 -0.00017 0.00023 0.00006 1.92412 A31 1.93322 -0.00000 -0.00001 -0.00001 -0.00002 1.93320 A32 1.92022 -0.00001 0.00007 -0.00013 -0.00006 1.92016 A33 1.89913 -0.00001 0.00002 -0.00001 0.00001 1.89914 A34 1.89631 -0.00000 0.00006 -0.00004 0.00002 1.89633 A35 1.89011 0.00000 0.00003 -0.00004 -0.00001 1.89010 A36 1.98287 0.00001 -0.00006 0.00008 0.00001 1.98288 A37 2.11027 -0.00001 0.00006 -0.00006 0.00000 2.11027 A38 2.18971 -0.00000 -0.00000 -0.00002 -0.00002 2.18969 A39 2.07792 -0.00002 -0.00006 0.00003 -0.00003 2.07789 A40 2.04415 0.00000 0.00011 -0.00011 0.00001 2.04416 A41 2.16111 0.00002 -0.00005 0.00008 0.00002 2.16114 A42 2.13087 0.00000 -0.00004 0.00005 0.00001 2.13088 A43 2.05895 0.00001 -0.00005 0.00006 0.00001 2.05897 A44 2.09333 -0.00001 0.00009 -0.00012 -0.00002 2.09331 A45 2.00007 0.00000 -0.00001 0.00002 0.00000 2.00007 A46 2.07504 0.00001 -0.00004 0.00008 0.00004 2.07507 A47 2.20807 -0.00001 0.00006 -0.00010 -0.00004 2.20803 A48 2.04479 -0.00000 0.00001 0.00000 0.00001 2.04480 A49 2.11270 0.00000 0.00002 0.00001 0.00002 2.11272 A50 2.12570 -0.00000 -0.00002 -0.00001 -0.00003 2.12566 A51 2.06744 -0.00000 0.00001 -0.00001 0.00000 2.06744 A52 2.12258 0.00000 0.00001 0.00001 0.00002 2.12259 A53 2.09317 -0.00000 -0.00002 0.00000 -0.00002 2.09315 A54 1.92793 0.00004 -0.00012 0.00020 0.00008 1.92801 A55 2.14412 -0.00005 0.00012 -0.00025 -0.00013 2.14399 A56 2.21112 0.00001 0.00000 0.00005 0.00005 2.21117 A57 1.92316 0.00003 -0.00008 0.00013 0.00005 1.92321 A58 2.11012 -0.00002 0.00009 -0.00013 -0.00004 2.11008 A59 2.24988 -0.00000 -0.00001 0.00001 -0.00000 2.24988 A60 2.06833 0.00001 -0.00003 0.00005 0.00002 2.06835 A61 2.08336 -0.00000 0.00003 -0.00002 0.00001 2.08337 A62 2.13150 -0.00001 0.00000 -0.00003 -0.00003 2.13147 A63 2.12209 -0.00001 0.00006 -0.00010 -0.00004 2.12205 A64 2.08649 0.00000 -0.00004 0.00006 0.00002 2.08651 A65 2.07460 0.00001 -0.00002 0.00004 0.00003 2.07463 A66 1.99938 0.00002 -0.00039 0.00040 0.00002 1.99940 A67 2.12562 -0.00001 0.00020 -0.00023 -0.00003 2.12559 A68 2.15818 -0.00001 0.00019 -0.00017 0.00002 2.15820 A69 2.10863 -0.00001 0.00001 -0.00002 -0.00001 2.10862 A70 2.10034 0.00001 -0.00003 0.00007 0.00004 2.10038 A71 2.07419 -0.00000 0.00002 -0.00005 -0.00003 2.07416 A72 2.10839 0.00001 -0.00004 0.00004 0.00001 2.10839 A73 2.07471 0.00000 -0.00006 0.00005 -0.00000 2.07471 A74 2.10009 -0.00001 0.00009 -0.00010 -0.00000 2.10008 A75 2.09044 -0.00002 0.00006 -0.00011 -0.00005 2.09039 A76 2.09921 0.00000 0.00003 -0.00003 0.00000 2.09922 A77 2.09353 0.00002 -0.00010 0.00014 0.00004 2.09357 A78 2.09063 -0.00002 0.00009 -0.00014 -0.00005 2.09057 A79 2.09969 0.00001 -0.00001 0.00002 0.00001 2.09970 A80 2.09287 0.00001 -0.00008 0.00013 0.00004 2.09292 A81 2.09367 0.00003 -0.00011 0.00019 0.00008 2.09375 A82 2.09404 -0.00002 0.00004 -0.00009 -0.00005 2.09399 A83 2.09548 -0.00002 0.00007 -0.00010 -0.00003 2.09545 A84 3.14130 -0.00001 0.00047 -0.00049 -0.00002 3.14128 A85 3.14095 0.00001 0.00008 0.00042 0.00049 3.14145 D1 0.00646 0.00000 0.00008 0.00006 0.00014 0.00661 D2 3.12144 0.00000 0.00002 -0.00005 -0.00004 3.12140 D3 -0.00446 -0.00000 0.00009 -0.00020 -0.00011 -0.00457 D4 3.13118 -0.00000 0.00011 -0.00004 0.00007 3.13125 D5 -2.81421 0.00001 -0.00139 0.00055 -0.00085 -2.81506 D6 -0.73278 -0.00001 -0.00109 0.00017 -0.00092 -0.73370 D7 1.38774 0.00001 -0.00124 0.00054 -0.00070 1.38704 D8 3.11357 0.00002 0.00073 0.00059 0.00132 3.11490 D9 0.00002 0.00000 -0.00004 0.00006 0.00003 0.00005 D10 -0.97977 -0.00002 0.00099 -0.00053 0.00046 -0.97931 D11 1.10961 0.00000 0.00112 -0.00041 0.00071 1.11032 D12 -3.11411 -0.00001 0.00116 -0.00053 0.00063 -3.11349 D13 2.12711 -0.00000 0.00193 0.00013 0.00206 2.12918 D14 -2.06669 0.00002 0.00207 0.00024 0.00231 -2.06438 D15 -0.00723 0.00000 0.00211 0.00012 0.00223 -0.00500 D16 -0.00467 0.00001 0.00011 0.00017 0.00028 -0.00439 D17 -3.14021 -0.00000 -0.00000 -0.00011 -0.00011 -3.14032 D18 -3.11455 -0.00001 -0.00077 -0.00043 -0.00119 -3.11574 D19 0.03310 -0.00002 -0.00088 -0.00070 -0.00158 0.03152 D20 -0.00653 -0.00000 -0.00023 0.00009 -0.00013 -0.00666 D21 -3.12008 0.00000 -0.00016 0.00022 0.00005 -3.12003 D22 0.00302 0.00000 0.00030 -0.00026 0.00005 0.00307 D23 -3.13361 0.00000 0.00004 -0.00002 0.00002 -3.13359 D24 0.00467 -0.00001 -0.00005 -0.00028 -0.00033 0.00434 D25 -3.14043 0.00000 0.00006 0.00011 0.00017 -3.14025 D26 0.00699 -0.00001 -0.00012 -0.00033 -0.00045 0.00654 D27 -3.14095 -0.00000 -0.00001 -0.00003 -0.00004 -3.14099 D28 -0.00738 0.00002 0.00011 0.00039 0.00049 -0.00689 D29 3.13779 -0.00000 -0.00000 -0.00002 -0.00002 3.13777 D30 -0.91180 0.00002 -0.00022 0.00005 -0.00016 -0.91196 D31 1.25683 0.00001 -0.00007 -0.00014 -0.00021 1.25662 D32 -2.97835 0.00001 -0.00013 -0.00006 -0.00018 -2.97853 D33 -2.98080 -0.00002 -0.00047 0.00004 -0.00043 -2.98123 D34 -0.81217 -0.00003 -0.00032 -0.00016 -0.00048 -0.81265 D35 1.23584 -0.00002 -0.00038 -0.00007 -0.00045 1.23539 D36 1.18161 0.00001 -0.00023 0.00009 -0.00013 1.18148 D37 -2.93294 -0.00000 -0.00008 -0.00011 -0.00019 -2.93313 D38 -0.88494 0.00001 -0.00014 -0.00002 -0.00015 -0.88509 D39 1.16881 0.00002 -0.00009 0.00021 0.00012 1.16892 D40 -0.91705 -0.00000 -0.00029 0.00012 -0.00017 -0.91722 D41 -3.01906 0.00001 -0.00022 0.00016 -0.00007 -3.01913 D42 -3.06428 0.00001 0.00017 -0.00002 0.00015 -3.06413 D43 1.13305 -0.00001 -0.00003 -0.00011 -0.00014 1.13291 D44 -0.96896 0.00001 0.00004 -0.00007 -0.00003 -0.96899 D45 -0.95330 -0.00000 -0.00008 -0.00013 -0.00021 -0.95351 D46 -3.03916 -0.00002 -0.00027 -0.00022 -0.00050 -3.03966 D47 1.14202 -0.00001 -0.00021 -0.00018 -0.00039 1.14163 D48 -3.09438 -0.00002 0.00055 -0.00026 0.00029 -3.09410 D49 0.05188 -0.00002 0.00051 -0.00014 0.00036 0.05224 D50 1.13050 -0.00000 0.00053 -0.00017 0.00036 1.13087 D51 -2.00642 -0.00000 0.00049 -0.00005 0.00044 -2.00598 D52 -0.98777 0.00004 0.00056 0.00018 0.00074 -0.98703 D53 2.15849 0.00004 0.00052 0.00030 0.00082 2.15931 D54 1.12562 0.00000 0.00041 -0.00024 0.00017 1.12579 D55 -0.97732 -0.00000 0.00051 -0.00038 0.00013 -0.97719 D56 -3.06649 0.00000 0.00043 -0.00024 0.00019 -3.06630 D57 -1.07358 0.00000 0.00025 -0.00004 0.00021 -1.07338 D58 3.10667 -0.00000 0.00034 -0.00018 0.00016 3.10683 D59 1.01749 0.00001 0.00026 -0.00004 0.00023 1.01772 D60 -3.11833 -0.00000 0.00040 -0.00031 0.00009 -3.11824 D61 1.06192 -0.00001 0.00049 -0.00044 0.00005 1.06197 D62 -1.02726 -0.00000 0.00041 -0.00030 0.00011 -1.02714 D63 1.94438 -0.00000 -0.00033 0.00008 -0.00025 1.94413 D64 -1.22716 -0.00001 -0.00040 -0.00006 -0.00045 -1.22761 D65 -2.15644 0.00000 -0.00029 0.00002 -0.00027 -2.15671 D66 0.95521 -0.00000 -0.00036 -0.00011 -0.00047 0.95473 D67 -0.09390 0.00001 -0.00040 0.00022 -0.00018 -0.09408 D68 3.01774 0.00000 -0.00047 0.00009 -0.00038 3.01737 D69 -0.00050 0.00001 -0.00005 0.00010 0.00005 -0.00045 D70 -3.14124 0.00000 -0.00008 0.00015 0.00007 -3.14117 D71 3.13663 0.00001 -0.00001 -0.00001 -0.00002 3.13661 D72 -0.00411 0.00000 -0.00004 0.00004 -0.00000 -0.00411 D73 3.14065 -0.00000 0.00000 -0.00003 -0.00003 3.14062 D74 0.00736 0.00000 0.00006 -0.00011 -0.00005 0.00731 D75 0.00345 -0.00000 -0.00003 0.00008 0.00004 0.00349 D76 -3.12985 -0.00000 0.00002 0.00000 0.00003 -3.12982 D77 -3.13907 -0.00001 0.00003 -0.00004 -0.00001 -3.13908 D78 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D79 0.00168 -0.00000 0.00007 -0.00009 -0.00003 0.00165 D80 -3.13979 -0.00000 0.00004 -0.00005 -0.00002 -3.13981 D81 -0.00048 -0.00000 0.00008 -0.00013 -0.00005 -0.00053 D82 -3.14095 0.00000 -0.00001 0.00002 0.00001 -3.14094 D83 3.13265 -0.00000 0.00002 -0.00006 -0.00003 3.13262 D84 -0.00781 0.00000 -0.00007 0.00009 0.00003 -0.00779 D85 0.00190 0.00000 -0.00024 0.00030 0.00006 0.00195 D86 -3.13313 -0.00000 -0.00026 0.00012 -0.00014 -3.13327 D87 3.13808 0.00000 0.00004 0.00005 0.00009 3.13817 D88 0.00306 -0.00000 0.00002 -0.00013 -0.00011 0.00295 D89 -3.02622 -0.00001 -0.00052 -0.00053 -0.00104 -3.02726 D90 0.11623 -0.00001 -0.00042 -0.00072 -0.00114 0.11509 D91 0.12099 -0.00001 -0.00081 -0.00027 -0.00108 0.11991 D92 -3.01975 -0.00001 -0.00071 -0.00046 -0.00117 -3.02092 D93 -3.14140 -0.00000 0.00009 -0.00013 -0.00005 -3.14145 D94 0.00160 -0.00000 -0.00002 0.00003 0.00002 0.00162 D95 0.00007 -0.00000 0.00012 -0.00017 -0.00006 0.00001 D96 -3.14011 -0.00000 0.00002 -0.00001 0.00001 -3.14010 D97 3.14084 0.00000 -0.00016 0.00024 0.00008 3.14093 D98 -0.00217 0.00000 -0.00006 0.00007 0.00002 -0.00215 D99 -0.00186 0.00000 -0.00007 0.00010 0.00003 -0.00183 D100 3.13831 -0.00000 0.00003 -0.00007 -0.00004 3.13827 D101 -3.13537 -0.00000 0.00006 -0.00018 -0.00012 -3.13549 D102 0.01388 -0.00000 0.00004 -0.00024 -0.00019 0.01369 D103 0.00538 -0.00000 -0.00004 0.00001 -0.00003 0.00534 D104 -3.12856 -0.00000 -0.00005 -0.00005 -0.00010 -3.12866 D105 3.13652 0.00000 -0.00007 0.00018 0.00011 3.13664 D106 -0.00330 0.00000 -0.00006 0.00018 0.00012 -0.00319 D107 -0.00423 0.00000 0.00002 -0.00000 0.00002 -0.00421 D108 3.13912 0.00000 0.00003 -0.00001 0.00003 3.13915 D109 -0.00293 0.00000 0.00004 -0.00001 0.00002 -0.00290 D110 -3.14077 -0.00000 -0.00000 -0.00000 -0.00001 -3.14078 D111 3.13112 0.00000 0.00005 0.00004 0.00009 3.13121 D112 -0.00672 0.00000 0.00001 0.00006 0.00006 -0.00666 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00001 0.00066 D114 -3.13966 -0.00000 0.00001 -0.00002 -0.00001 -3.13967 D115 3.14046 -0.00000 -0.00001 0.00000 -0.00001 3.14046 D116 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00012 D117 -0.00074 0.00000 -0.00001 0.00001 -0.00000 -0.00074 D118 -3.14091 0.00000 -0.00005 0.00004 -0.00001 -3.14092 D119 3.13712 0.00000 0.00003 -0.00000 0.00002 3.13715 D120 -0.00305 0.00000 -0.00001 0.00003 0.00002 -0.00303 D121 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D122 -3.14116 -0.00000 0.00004 -0.00003 0.00000 -3.14115 D123 -3.14099 0.00000 -0.00001 0.00001 0.00000 -3.14099 D124 -0.00082 -0.00000 0.00003 -0.00002 0.00001 -0.00081 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006586 0.000006 NO RMS Displacement 0.001334 0.000004 NO Predicted change in Energy=-2.506639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747832 -1.741056 2.565448 2 9 0 -3.543516 -1.095046 1.742604 3 9 0 -7.012222 -1.095408 -1.394964 4 8 0 -0.864943 0.258380 -1.278267 5 7 0 -2.115510 2.041624 0.696893 6 7 0 1.541518 -1.027990 0.241691 7 7 0 -1.825558 2.732575 -0.430292 8 7 0 -3.467036 3.760199 0.713405 9 7 0 8.631350 0.990053 -1.645474 10 6 0 -1.554360 -0.222269 -0.147645 11 6 0 -0.891042 -1.573781 0.259349 12 6 0 -1.418365 0.804018 1.000358 13 6 0 -3.033982 -0.459404 -0.479894 14 6 0 -0.807319 -2.534232 -0.930912 15 6 0 0.474796 -1.398845 0.874465 16 6 0 -3.958471 -0.881911 0.470953 17 6 0 -3.520440 -0.263378 -1.771207 18 6 0 2.647286 -0.984013 1.066739 19 6 0 -5.294961 -1.103291 0.199010 20 6 0 -4.855106 -0.472431 -2.096991 21 6 0 -3.096582 2.668937 1.360033 22 6 0 2.403687 -1.337391 2.362696 23 6 0 -5.719140 -0.888697 -1.100758 24 6 0 3.943442 -0.568902 0.499409 25 6 0 -2.663628 3.750519 -0.375934 26 6 0 5.124830 -0.632955 1.246707 27 6 0 4.001381 -0.097877 -0.816253 28 6 0 6.331197 -0.232591 0.700860 29 6 0 5.203337 0.304117 -1.372960 30 6 0 6.375494 0.239373 -0.614864 31 6 0 7.623629 0.654717 -1.185322 32 1 0 -1.536230 -2.013600 1.023571 33 1 0 -0.361036 1.030794 1.144217 34 1 0 -1.832249 0.415485 1.929067 35 1 0 -0.149053 -2.127460 -1.698029 36 1 0 -1.794997 -2.698727 -1.365672 37 1 0 -0.410876 -3.498532 -0.605965 38 1 0 -1.057387 1.212147 -1.358506 39 1 0 -2.821489 0.054553 -2.534240 40 1 0 -5.975683 -1.430435 0.974306 41 1 0 -5.224786 -0.318292 -3.103302 42 1 0 -3.498519 2.304371 2.294494 43 1 0 3.089794 -1.377261 3.194885 44 1 0 -2.690386 4.507646 -1.146595 45 1 0 5.109412 -1.005348 2.264384 46 1 0 3.087835 -0.050451 -1.395204 47 1 0 7.241000 -0.286617 1.287262 48 1 0 5.238650 0.669501 -2.392776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417020 0.000000 3 F 8.736141 4.677206 0.000000 4 O 4.623088 4.258189 6.295665 0.000000 5 N 5.098911 3.601584 6.180180 2.940261 0.000000 6 N 2.557000 5.302340 8.709172 3.123473 4.796206 7 N 5.967425 4.724778 6.518092 2.786302 1.353525 8 N 7.173492 4.963718 6.371067 4.795871 2.186412 9 N 9.345624 12.808359 15.783956 9.531514 11.049320 10 C 3.868808 2.879500 5.666254 1.408767 2.480594 11 C 2.834075 3.076500 6.358808 2.392020 3.842124 12 C 3.690437 2.945104 6.374686 2.407515 1.452504 13 C 5.021837 2.367099 4.131374 2.420195 2.912655 14 C 3.907960 4.087263 6.386422 2.814722 5.029868 15 C 1.746735 4.122231 7.829293 3.029117 4.310225 16 C 5.222483 1.354515 3.585055 3.732285 3.463324 17 C 6.261649 3.610965 3.609207 2.750797 3.657647 18 C 2.535187 6.228576 9.968876 4.402085 5.654687 19 C 6.520899 2.334590 2.343032 4.864315 4.499699 20 C 7.398693 4.104925 2.352466 4.138332 4.650984 21 C 5.973322 3.809682 6.090365 4.213268 1.340067 22 C 1.716365 5.984352 10.140903 5.146556 5.883518 23 C 7.482601 3.586172 1.342143 4.991045 4.980410 24 C 3.981757 7.607687 11.130698 5.192793 6.600360 25 C 7.102618 5.361148 6.590274 4.030447 2.090864 26 C 4.703730 8.694806 12.429816 6.561048 7.738100 27 C 4.972075 8.029169 11.073817 4.901172 6.654579 28 C 6.076687 9.966896 13.534540 7.479467 8.747510 29 C 6.288508 9.389986 12.295489 6.069192 7.801842 30 C 6.760700 10.282270 13.476689 7.270790 8.778722 31 C 8.190519 11.676453 14.741609 8.498329 10.015841 32 H 2.769224 2.321626 6.056309 3.303178 4.109395 33 H 3.306454 3.873686 7.430105 2.592099 2.073657 34 H 3.422349 2.290176 6.337516 3.353708 2.059810 35 H 4.373894 4.942288 6.946947 2.526051 5.194599 36 H 4.778788 3.910306 5.458107 3.101149 5.179559 37 H 3.806466 4.594122 7.069321 3.843509 5.941090 38 H 5.232365 4.595744 6.386408 0.976291 2.456079 39 H 6.478509 4.487125 4.492506 2.333899 3.858377 40 H 6.916203 2.572587 2.607699 5.834882 5.199335 41 H 8.356503 5.187756 2.591767 4.761463 5.447778 42 H 5.871149 3.444219 6.125089 4.887374 2.129338 43 H 2.452209 6.796291 11.099410 6.190668 6.709987 44 H 8.040329 6.361246 7.080549 4.626644 3.132123 45 H 4.433429 8.669110 12.662265 7.059767 7.996284 46 H 4.901074 7.410252 10.153970 3.966549 5.985687 47 H 6.775721 10.824356 14.525936 8.519700 9.659892 48 H 7.110711 9.866176 12.417504 6.218119 8.093976 6 7 8 9 10 6 N 0.000000 7 N 5.092211 0.000000 8 N 6.945134 2.249112 0.000000 9 N 7.609178 10.670519 12.633644 0.000000 10 C 3.222613 2.980694 4.501088 10.366383 0.000000 11 C 2.493100 4.460226 5.940812 10.043781 1.559557 12 C 3.562687 2.435548 3.608102 10.393835 1.545856 13 C 4.666816 3.413426 4.406422 11.812682 1.534895 14 C 3.026681 5.387642 7.028352 10.100478 2.552793 15 C 1.294539 4.905369 6.494591 8.864891 2.558616 16 C 5.506704 4.292559 4.674342 12.902988 2.568568 17 C 5.500892 3.694105 4.729199 12.216910 2.550120 18 C 1.380348 6.005036 7.747085 6.860178 4.439461 19 C 6.837028 5.210244 5.221058 14.203040 3.858558 20 C 6.833365 4.714669 5.266899 13.573032 3.841543 21 C 6.035721 2.196546 1.321445 12.222770 3.607023 22 C 2.310351 6.500147 7.948017 7.763132 4.817826 23 C 7.385035 5.359395 5.474979 14.483197 4.324112 24 C 2.458946 6.711591 8.584993 5.385846 5.546590 25 C 6.395222 1.319669 1.353594 11.696513 4.131058 26 C 3.742489 7.902342 9.664594 4.826443 6.835529 27 C 2.834657 6.489502 8.544112 4.827816 5.597211 28 C 4.876937 8.752392 10.580543 3.505830 7.931083 29 C 4.217882 7.496092 9.564141 3.506571 6.888030 30 C 5.070228 8.573644 10.537357 2.591247 7.957009 31 C 6.469926 9.704366 11.672705 1.157450 9.278005 32 H 3.324951 4.972284 6.095980 10.932768 2.140314 33 H 2.944972 2.742255 4.157221 9.415256 2.159421 34 H 4.038956 3.306890 3.916309 11.072234 2.190134 35 H 2.798103 5.295069 7.175552 9.317570 2.829899 36 H 4.062920 5.511344 6.988276 11.063186 2.770260 37 H 3.260973 6.392095 7.985614 10.148390 3.500217 38 H 3.785916 1.939940 4.073302 9.695530 1.941833 39 H 5.283325 3.548277 4.969481 11.525302 2.716262 40 H 7.563531 6.043764 5.770967 15.036203 4.718743 41 H 7.581261 5.292213 5.855854 13.993910 4.713507 42 H 6.381270 3.225928 2.149481 12.821251 4.015932 43 H 3.352686 7.361613 8.691563 7.729300 5.837353 44 H 7.104901 2.100451 2.149759 11.866088 4.965939 45 H 4.101422 8.326293 9.933350 5.627846 7.130004 46 H 2.454812 5.728676 7.869792 5.645869 4.809979 47 H 5.841827 9.709170 11.461591 3.487678 8.911872 48 H 4.846718 7.616473 9.746268 3.488786 7.209775 11 12 13 14 15 11 C 0.000000 12 C 2.545799 0.000000 13 C 2.525966 2.529347 0.000000 14 C 1.531730 3.904753 3.076744 0.000000 15 C 1.508139 2.907321 3.876642 2.488435 0.000000 16 C 3.151600 3.094312 1.391870 3.824284 4.481507 17 C 3.571280 3.638629 1.393757 3.636468 4.924507 18 C 3.676883 4.441957 5.911353 4.281131 2.220083 19 C 4.429391 4.394085 2.446943 4.843888 5.816674 20 C 4.741214 4.799383 2.435502 4.689919 6.172167 21 C 4.906788 2.534502 3.629845 6.128795 5.434829 22 C 3.916017 4.587993 6.198339 4.752982 2.437053 23 C 5.062585 5.077070 2.789237 5.182917 6.521243 24 C 4.943647 5.557413 7.046663 5.336485 3.586221 25 C 5.647461 3.482344 4.227461 6.576624 6.158664 26 C 6.168528 6.703654 8.341311 6.599035 4.727363 27 C 5.222165 5.786807 7.052671 5.391898 4.121631 28 C 7.358971 7.824319 9.442044 7.675848 5.973920 29 C 6.582734 7.051914 8.320694 6.661803 5.505461 30 C 7.540180 7.979474 9.436351 7.706203 6.302388 31 C 8.919244 9.303610 10.738881 9.017484 7.717879 32 H 1.092586 2.820178 2.630435 2.149970 2.108171 33 H 2.801376 1.090903 3.464544 4.149065 2.583511 34 H 2.762428 1.088466 2.830669 4.234477 3.118724 35 H 2.165280 4.181627 3.548109 1.089608 2.745504 36 H 2.173323 4.243722 2.708182 1.091597 3.443816 37 H 2.164254 4.701835 4.016575 1.092077 2.717494 38 H 3.225914 2.420974 2.733673 3.778985 3.761785 39 H 3.765931 3.876059 2.128296 3.650939 4.959549 40 H 5.136661 5.075688 3.422164 5.617847 6.451329 41 H 5.627167 5.708628 3.420790 5.398489 7.033879 42 H 5.097138 2.872784 3.943536 6.407643 5.614047 43 H 4.950056 5.467855 7.200492 5.792087 3.496145 44 H 6.496004 4.465904 5.023359 7.292497 6.999264 45 H 6.352065 6.890824 8.610690 6.896021 4.854522 46 H 4.570508 5.174425 6.203360 4.642947 3.714503 47 H 8.297199 8.732492 10.427269 8.645664 6.869423 48 H 7.045509 7.473105 8.565628 6.996763 6.135733 16 17 18 19 20 16 C 0.000000 17 C 2.366798 0.000000 18 C 6.633357 6.827452 0.000000 19 C 1.381726 2.781390 7.990399 0.000000 20 C 2.750630 1.389666 8.158234 2.421380 0.000000 21 C 3.760564 4.310776 6.813375 4.517804 4.991155 22 C 6.653060 7.303282 1.365182 8.000345 8.563120 23 C 2.360144 2.382185 8.643161 1.383971 1.382864 24 C 7.908162 7.807597 1.474517 9.258721 9.174151 25 C 4.883979 4.335007 7.259676 5.551031 5.059440 26 C 9.119766 9.164337 2.508755 10.482887 10.526405 27 C 8.101287 7.584004 2.482835 9.405509 8.956446 28 C 10.312698 10.157106 3.777526 11.669513 11.533380 29 C 9.420478 8.751282 3.760958 10.708229 10.114323 30 C 10.451177 9.975940 4.268957 11.775596 11.350318 31 C 11.800404 11.197162 5.702737 13.110948 12.562660 32 H 2.730084 3.848525 4.308564 3.954317 4.809163 33 H 4.129560 4.489589 3.621526 5.458146 5.741235 34 H 2.886201 4.123454 4.771629 4.158143 5.112260 35 H 4.557142 3.853103 4.095232 5.579252 5.004520 36 H 3.369664 3.012065 5.347032 4.152517 3.854281 37 H 4.537829 4.636097 4.298035 5.499042 5.579572 38 H 4.018493 2.900711 4.942625 5.073869 4.219695 39 H 3.346771 1.082512 6.629719 3.863848 2.145809 40 H 2.150206 3.863687 8.635012 1.082353 3.406806 41 H 3.833603 2.163859 8.933193 3.395057 1.083089 42 H 3.699899 4.808715 7.077554 4.385250 5.369926 43 H 7.572531 8.342542 2.208951 8.908112 9.588749 44 H 5.768173 4.882807 7.971694 6.330646 5.512752 45 H 9.244357 9.555672 2.738042 10.607844 10.890235 46 H 7.336505 6.622388 2.669604 8.597748 7.985041 47 H 11.244950 11.187643 4.651580 12.609583 12.561985 48 H 9.756785 8.830530 4.627906 10.991684 10.162450 21 22 23 24 25 21 C 0.000000 22 C 6.878150 0.000000 23 C 5.058663 8.841785 0.000000 24 C 7.796551 2.536387 9.799403 0.000000 25 C 2.090658 7.685350 5.602130 7.942103 0.000000 26 C 8.860414 3.024282 11.098094 1.399369 9.083385 27 C 7.922913 3.767591 9.756786 1.398639 7.708850 28 C 9.886171 4.405408 12.201923 2.419723 9.896035 29 C 9.052639 4.948507 10.990788 2.419766 8.646438 30 C 9.976132 5.208388 12.156842 2.794600 9.700049 31 C 11.200841 6.618514 13.432006 4.228397 10.773428 32 H 4.947127 4.215858 4.824409 5.691108 6.037774 33 H 3.195825 3.838839 6.118304 4.637169 3.874234 34 H 2.645823 4.604754 5.097907 6.030883 4.138438 35 H 6.406645 4.861088 5.737346 4.899628 6.528527 36 H 6.159173 5.777794 4.329583 6.398779 6.582316 37 H 7.008270 4.626580 5.935801 5.363271 7.594508 38 H 3.697433 5.685642 5.119758 5.624258 3.160505 39 H 4.698515 7.295200 3.367636 7.440162 4.282916 40 H 5.024228 8.494123 2.159904 9.967789 6.295645 41 H 5.777037 9.439771 2.140076 9.853869 5.527504 42 H 1.080592 6.935641 5.162808 8.176846 3.149535 43 H 7.616407 1.079292 9.812674 2.940705 8.493924 44 H 3.135129 8.510532 6.188374 8.514009 1.080683 45 H 9.036402 2.727796 11.339989 2.159886 9.487344 46 H 7.296124 4.030643 8.851676 2.142525 6.968903 47 H 10.752032 5.065598 13.192058 3.402100 10.824340 48 H 9.357212 5.888900 11.143180 3.402343 8.718160 26 27 28 29 30 26 C 0.000000 27 C 2.409202 0.000000 28 C 1.383316 2.783491 0.000000 29 C 2.783330 1.384276 2.420920 0.000000 30 C 2.406359 2.406389 1.398514 1.397445 0.000000 31 C 3.717105 3.717969 2.452627 2.452742 1.433798 32 H 6.806298 6.141668 8.072951 7.519105 8.387832 33 H 5.733523 4.914064 6.824858 6.150325 7.007250 34 H 7.068648 6.467733 8.280721 7.772726 8.594745 35 H 6.222447 4.703492 7.165112 5.887811 7.024589 36 H 7.679579 6.376855 8.739989 7.615367 8.715106 37 H 6.502919 5.574647 7.604585 6.824062 7.747698 38 H 6.957826 5.253697 7.805090 6.326247 7.533061 39 H 8.826789 7.037490 9.711847 8.112255 9.396949 40 H 11.132455 10.223679 12.368060 11.553736 12.564445 41 H 11.231034 9.507961 12.166336 10.589014 11.877281 42 H 9.169945 8.467351 10.276145 9.652644 10.498795 43 H 2.913890 4.307789 4.247013 5.306535 5.284270 44 H 9.655634 8.130172 10.357214 8.946047 10.034493 45 H 1.083780 3.397288 2.129441 3.867013 3.382656 46 H 3.386496 1.082589 3.866013 2.145125 3.391405 47 H 2.144708 3.867239 1.083757 3.402620 2.154960 48 H 3.867193 2.145956 3.402647 1.083870 2.153693 31 32 33 34 35 31 C 0.000000 32 H 9.792964 0.000000 33 H 8.326048 3.265574 0.000000 34 H 9.958428 2.609216 1.777375 0.000000 35 H 8.271515 3.056850 4.254159 4.738728 0.000000 36 H 9.999432 2.498968 4.718593 4.533764 1.773680 37 H 9.063024 2.475244 4.855968 4.875062 1.772285 38 H 8.700619 4.038444 2.604116 3.470335 3.477545 39 H 10.548947 4.311284 4.531878 4.585845 3.549978 40 H 13.926706 4.477862 6.132763 4.635411 6.448010 41 H 13.027170 5.788833 6.596781 6.113303 5.568747 42 H 11.769990 4.910265 3.576162 2.545168 6.841074 43 H 6.623504 5.149722 4.681047 5.389132 5.915534 44 H 11.010244 6.969100 4.770974 5.190556 7.126505 45 H 4.580128 6.835258 5.943606 7.093509 6.679170 46 H 4.595078 5.575518 4.417292 5.956098 3.857864 47 H 2.673236 8.949401 7.716669 9.122977 8.180070 48 H 2.673254 8.047947 6.633049 8.290987 6.110074 36 37 38 39 40 36 H 0.000000 37 H 1.769925 0.000000 38 H 3.979832 4.814021 0.000000 39 H 3.162245 4.706774 2.415456 0.000000 40 H 4.956026 6.143400 6.051024 4.946112 0.000000 41 H 4.522088 6.286839 4.770091 2.497735 4.292737 42 H 6.428826 7.184699 4.527305 5.369983 4.672047 43 H 6.812205 5.585781 6.681132 8.355611 9.333632 44 H 7.265090 8.341903 3.684006 4.666131 7.110007 45 H 7.982212 6.702869 7.488126 9.330025 11.168005 46 H 5.554844 4.975253 4.333402 6.019015 9.469229 47 H 9.721398 8.511869 8.837965 10.769121 13.269777 48 H 7.865881 7.244469 6.403457 8.084801 11.895723 41 42 43 44 45 41 H 0.000000 42 H 6.244563 0.000000 43 H 10.484313 7.600723 0.000000 44 H 5.791508 4.165164 9.321538 0.000000 45 H 11.665322 9.222344 2.254553 10.142225 0.000000 46 H 8.490524 7.908168 4.778007 7.363823 4.288494 47 H 13.216424 11.093466 4.696918 11.293407 2.452551 48 H 10.533948 10.048951 6.326829 8.896850 4.950854 46 47 48 46 H 0.000000 47 H 4.949765 0.000000 48 H 2.477798 4.297237 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747382 0.0627230 0.0595995 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3612601647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000007 0.000043 -0.000033 Rot= 1.000000 -0.000011 -0.000002 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 369 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2689 1533. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576267 A.U. after 7 cycles NFock= 7 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 0.000024338 -0.000008203 0.000056819 2 9 -0.000004588 -0.000005923 0.000011885 3 9 0.000012889 0.000002999 -0.000001402 4 8 -0.000050327 0.000016034 0.000018056 5 7 0.000006939 -0.000028028 -0.000053375 6 7 -0.000030827 0.000005566 -0.000020963 7 7 0.000013400 -0.000000427 0.000027903 8 7 -0.000011208 0.000032933 0.000054588 9 7 0.000029372 0.000022640 -0.000007875 10 6 0.000012273 0.000028501 -0.000036899 11 6 -0.000001477 -0.000015432 0.000026066 12 6 -0.000001177 0.000000312 0.000019650 13 6 0.000006489 -0.000009751 0.000066738 14 6 -0.000001312 0.000010848 0.000010752 15 6 0.000009062 0.000004045 -0.000069049 16 6 0.000010722 0.000015517 -0.000050065 17 6 -0.000020126 -0.000000040 -0.000021228 18 6 0.000036007 0.000001906 0.000026859 19 6 -0.000000355 -0.000003382 -0.000001056 20 6 0.000037996 0.000015837 -0.000010299 21 6 -0.000023761 0.000022904 0.000016177 22 6 -0.000019693 -0.000011046 -0.000028498 23 6 -0.000034812 -0.000011611 0.000022815 24 6 -0.000019072 0.000000414 -0.000002192 25 6 0.000009528 -0.000045578 -0.000038033 26 6 -0.000014282 -0.000011316 0.000018260 27 6 0.000010506 -0.000008087 0.000007202 28 6 0.000037667 0.000008700 -0.000006840 29 6 -0.000011489 0.000011725 -0.000029388 30 6 0.000002009 0.000006413 0.000018680 31 6 -0.000039993 -0.000033464 0.000004846 32 1 -0.000003181 0.000007948 -0.000014031 33 1 -0.000002004 0.000002968 0.000002396 34 1 0.000010459 -0.000001287 -0.000003889 35 1 0.000003420 -0.000002272 -0.000011384 36 1 0.000003872 -0.000000480 -0.000000340 37 1 0.000002658 0.000003151 -0.000003152 38 1 0.000019345 -0.000013939 0.000013228 39 1 -0.000006534 0.000002882 -0.000004518 40 1 0.000000120 -0.000000516 0.000000825 41 1 -0.000001691 0.000003223 -0.000000611 42 1 0.000005994 -0.000019689 -0.000006566 43 1 -0.000006158 -0.000006650 0.000001180 44 1 0.000000486 0.000000728 0.000008349 45 1 0.000004770 0.000005867 -0.000013182 46 1 0.000000689 0.000003680 -0.000001079 47 1 -0.000006171 -0.000001421 -0.000003140 48 1 -0.000000770 0.000000802 0.000005781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069049 RMS 0.000019992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050896 RMS 0.000010618 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.98D-07 DEPred=-2.51D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 5.84D-03 DXMaxT set to 1.71D-01 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00219 0.00341 0.00417 0.00674 0.00692 Eigenvalues --- 0.01009 0.01080 0.01263 0.01503 0.01529 Eigenvalues --- 0.01679 0.01727 0.01806 0.01857 0.02016 Eigenvalues --- 0.02117 0.02126 0.02175 0.02180 0.02197 Eigenvalues --- 0.02211 0.02211 0.02218 0.02229 0.02237 Eigenvalues --- 0.02242 0.02265 0.02271 0.02303 0.02307 Eigenvalues --- 0.02317 0.02422 0.02501 0.02528 0.02760 Eigenvalues --- 0.02910 0.03205 0.03854 0.04805 0.04933 Eigenvalues --- 0.05355 0.05591 0.05681 0.05836 0.05902 Eigenvalues --- 0.06738 0.07916 0.08310 0.09352 0.12810 Eigenvalues --- 0.14785 0.15963 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16009 0.16033 0.16082 0.16173 0.16946 Eigenvalues --- 0.17661 0.19003 0.19582 0.21977 0.22331 Eigenvalues --- 0.22697 0.23131 0.23318 0.23647 0.24087 Eigenvalues --- 0.24217 0.24590 0.24847 0.24925 0.24998 Eigenvalues --- 0.25002 0.25118 0.25500 0.25866 0.26651 Eigenvalues --- 0.26998 0.27794 0.28775 0.29360 0.30725 Eigenvalues --- 0.31336 0.32552 0.32885 0.34301 0.34561 Eigenvalues --- 0.34632 0.34671 0.34774 0.34973 0.35308 Eigenvalues --- 0.35406 0.35519 0.35521 0.35569 0.35630 Eigenvalues --- 0.35672 0.35714 0.35784 0.35920 0.36119 Eigenvalues --- 0.36301 0.40416 0.41584 0.42147 0.42713 Eigenvalues --- 0.43240 0.43355 0.45004 0.46076 0.46759 Eigenvalues --- 0.46926 0.47119 0.47550 0.47962 0.48079 Eigenvalues --- 0.48535 0.48954 0.49602 0.50052 0.52344 Eigenvalues --- 0.52812 0.53991 0.55188 0.56129 0.61031 Eigenvalues --- 0.63507 0.66176 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.81782674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07970 0.14106 -0.13457 -0.08975 -0.02730 RFO-DIIS coefs: 0.00041 0.01193 0.01059 0.00311 0.00480 Iteration 1 RMS(Cart)= 0.00067081 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30085 0.00005 0.00005 0.00012 0.00017 3.30102 R2 3.24346 -0.00002 0.00003 -0.00007 -0.00004 3.24342 R3 2.55966 0.00001 0.00002 0.00000 0.00003 2.55969 R4 2.53628 -0.00001 -0.00005 0.00000 -0.00005 2.53623 R5 2.66218 -0.00004 -0.00003 -0.00005 -0.00008 2.66210 R6 1.84492 -0.00002 0.00001 -0.00003 -0.00002 1.84490 R7 2.55779 -0.00003 0.00001 -0.00006 -0.00005 2.55774 R8 2.74484 -0.00002 -0.00002 -0.00002 -0.00004 2.74480 R9 2.53236 0.00002 0.00003 0.00002 0.00005 2.53241 R10 2.44633 -0.00001 -0.00002 0.00000 -0.00002 2.44631 R11 2.60848 0.00003 0.00003 0.00004 0.00006 2.60854 R12 2.49381 -0.00001 -0.00001 -0.00001 -0.00001 2.49380 R13 2.49717 -0.00000 -0.00002 0.00002 -0.00000 2.49717 R14 2.55792 0.00004 0.00001 0.00005 0.00006 2.55799 R15 2.18726 0.00003 0.00000 0.00002 0.00003 2.18729 R16 2.94714 0.00001 0.00013 -0.00006 0.00006 2.94720 R17 2.92124 -0.00002 0.00004 -0.00006 -0.00002 2.92122 R18 2.90053 -0.00000 0.00008 -0.00008 -0.00000 2.90053 R19 2.89455 -0.00001 0.00004 -0.00005 -0.00001 2.89454 R20 2.84997 -0.00000 0.00002 -0.00002 -0.00001 2.84996 R21 2.06469 -0.00001 -0.00003 -0.00000 -0.00003 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05690 -0.00001 -0.00001 -0.00001 -0.00002 2.05688 R24 2.63025 -0.00002 0.00001 -0.00007 -0.00005 2.63020 R25 2.63382 0.00003 0.00003 0.00003 0.00006 2.63388 R26 2.05906 0.00001 -0.00001 0.00002 0.00002 2.05908 R27 2.06282 -0.00000 -0.00001 -0.00001 -0.00002 2.06280 R28 2.06373 -0.00000 -0.00001 0.00000 -0.00001 2.06372 R29 2.61108 0.00000 -0.00003 0.00002 -0.00001 2.61107 R30 2.62609 -0.00002 -0.00001 -0.00003 -0.00004 2.62604 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57982 -0.00001 -0.00002 -0.00000 -0.00002 2.57980 R33 2.78643 -0.00001 0.00003 -0.00003 -0.00000 2.78643 R34 2.61533 -0.00001 0.00003 -0.00002 0.00001 2.61534 R35 2.04535 0.00000 0.00001 -0.00000 0.00001 2.04536 R36 2.61323 0.00002 0.00001 0.00004 0.00005 2.61328 R37 2.04674 0.00000 0.00001 -0.00000 0.00001 2.04675 R38 2.04202 -0.00001 0.00000 -0.00001 -0.00001 2.04201 R39 2.03957 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R40 2.64442 0.00001 0.00001 0.00002 0.00003 2.64445 R41 2.64304 -0.00000 0.00007 -0.00004 0.00002 2.64307 R42 2.04220 -0.00000 0.00000 -0.00001 -0.00000 2.04219 R43 2.61409 0.00002 -0.00003 0.00005 0.00003 2.61411 R44 2.04805 -0.00001 0.00000 -0.00004 -0.00003 2.04801 R45 2.61590 -0.00000 -0.00003 0.00001 -0.00002 2.61588 R46 2.04580 -0.00000 -0.00002 0.00001 -0.00001 2.04579 R47 2.64281 -0.00000 0.00004 -0.00003 0.00001 2.64282 R48 2.04800 -0.00001 0.00001 -0.00002 -0.00001 2.04799 R49 2.64079 0.00001 0.00001 0.00001 0.00003 2.64082 R50 2.04822 -0.00001 0.00002 -0.00002 -0.00001 2.04821 R51 2.70949 -0.00001 -0.00003 -0.00001 -0.00004 2.70944 A1 1.56116 -0.00001 0.00001 -0.00005 -0.00004 1.56112 A2 1.87843 0.00000 -0.00000 0.00003 0.00003 1.87846 A3 2.10148 -0.00002 0.00004 -0.00001 0.00003 2.10152 A4 1.90707 0.00001 0.00001 -0.00001 -0.00001 1.90706 A5 2.27425 0.00000 -0.00003 0.00002 -0.00001 2.27424 A6 1.95742 -0.00001 0.00004 -0.00005 -0.00002 1.95741 A7 1.79612 -0.00000 0.00003 -0.00001 0.00003 1.79615 A8 1.79415 -0.00002 0.00007 -0.00010 -0.00003 1.79413 A9 1.87231 0.00001 0.00000 0.00006 0.00007 1.87238 A10 1.90334 -0.00001 0.00002 0.00005 0.00007 1.90340 A11 1.92916 -0.00001 0.00003 -0.00006 -0.00003 1.92913 A12 1.92209 -0.00000 -0.00003 -0.00004 -0.00007 1.92202 A13 1.90987 0.00000 -0.00001 -0.00000 -0.00002 1.90985 A14 1.92637 0.00000 -0.00001 -0.00001 -0.00001 1.92635 A15 1.94319 0.00001 0.00001 0.00003 0.00004 1.94323 A16 1.97264 0.00000 0.00002 -0.00001 0.00001 1.97264 A17 1.85483 -0.00001 -0.00003 -0.00005 -0.00008 1.85475 A18 1.91789 -0.00002 -0.00000 -0.00008 -0.00008 1.91781 A19 1.90011 0.00000 0.00002 -0.00000 0.00002 1.90013 A20 1.87151 0.00001 -0.00002 0.00011 0.00009 1.87161 A21 1.94797 -0.00005 0.00004 -0.00014 -0.00010 1.94787 A22 1.89190 0.00001 0.00002 0.00000 0.00002 1.89192 A23 1.87539 0.00002 -0.00004 0.00008 0.00004 1.87543 A24 1.89780 0.00001 0.00001 0.00001 0.00003 1.89783 A25 1.94250 0.00001 -0.00004 0.00006 0.00002 1.94252 A26 1.90734 -0.00001 0.00001 -0.00002 -0.00000 1.90734 A27 2.14041 0.00004 0.00003 0.00007 0.00010 2.14052 A28 2.11213 -0.00003 -0.00001 -0.00005 -0.00006 2.11207 A29 2.03063 -0.00001 -0.00002 -0.00002 -0.00004 2.03059 A30 1.92412 0.00001 -0.00002 0.00007 0.00006 1.92417 A31 1.93320 0.00000 0.00000 0.00001 0.00001 1.93321 A32 1.92016 -0.00001 -0.00001 -0.00004 -0.00005 1.92011 A33 1.89914 -0.00000 0.00001 -0.00000 0.00001 1.89915 A34 1.89633 -0.00000 0.00002 -0.00004 -0.00002 1.89631 A35 1.89010 0.00000 -0.00001 -0.00000 -0.00001 1.89009 A36 1.98288 0.00000 -0.00003 0.00003 0.00000 1.98288 A37 2.11027 -0.00001 0.00004 -0.00006 -0.00001 2.11026 A38 2.18969 0.00001 -0.00001 0.00002 0.00001 2.18970 A39 2.07789 0.00001 0.00002 -0.00002 0.00000 2.07789 A40 2.04416 -0.00002 -0.00003 -0.00001 -0.00004 2.04412 A41 2.16114 0.00001 0.00001 0.00003 0.00004 2.16118 A42 2.13088 0.00001 0.00001 0.00001 0.00002 2.13090 A43 2.05897 0.00001 -0.00004 0.00005 0.00002 2.05899 A44 2.09331 -0.00001 0.00002 -0.00006 -0.00003 2.09327 A45 2.00007 -0.00000 -0.00001 0.00000 -0.00001 2.00006 A46 2.07507 -0.00000 0.00005 -0.00004 0.00000 2.07508 A47 2.20803 0.00000 -0.00004 0.00004 0.00001 2.20803 A48 2.04480 0.00000 0.00001 -0.00000 0.00001 2.04481 A49 2.11272 -0.00000 0.00002 -0.00001 0.00001 2.11273 A50 2.12566 -0.00000 -0.00003 0.00001 -0.00002 2.12564 A51 2.06744 0.00000 0.00001 0.00001 0.00001 2.06746 A52 2.12259 -0.00000 0.00002 -0.00001 0.00001 2.12260 A53 2.09315 -0.00000 -0.00003 0.00000 -0.00002 2.09313 A54 1.92801 0.00000 -0.00005 0.00006 0.00001 1.92803 A55 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0.00000 -0.00001 0.00001 0.00001 3.14046 D116 0.00012 -0.00000 0.00000 -0.00003 -0.00002 0.00010 D117 -0.00074 0.00000 -0.00000 0.00004 0.00004 -0.00070 D118 -3.14092 0.00000 -0.00002 0.00008 0.00006 -3.14086 D119 3.13715 0.00000 0.00002 0.00001 0.00003 3.13717 D120 -0.00303 0.00000 -0.00000 0.00006 0.00005 -0.00298 D121 0.00185 -0.00000 -0.00000 -0.00004 -0.00004 0.00182 D122 -3.14115 -0.00000 0.00002 -0.00008 -0.00007 -3.14122 D123 -3.14099 -0.00000 -0.00001 0.00000 -0.00001 -3.14100 D124 -0.00081 -0.00000 0.00001 -0.00004 -0.00004 -0.00085 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003446 0.000006 NO RMS Displacement 0.000671 0.000004 NO Predicted change in Energy=-8.599327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748016 -1.740735 2.565656 2 9 0 -3.544124 -1.094823 1.742418 3 9 0 -7.011822 -1.095915 -1.396245 4 8 0 -0.864914 0.258877 -1.277813 5 7 0 -2.116095 2.041548 0.697359 6 7 0 1.541542 -1.027808 0.241721 7 7 0 -1.826173 2.732622 -0.429726 8 7 0 -3.467124 3.760545 0.714500 9 7 0 8.631332 0.989619 -1.646103 10 6 0 -1.554417 -0.222011 -0.147399 11 6 0 -0.891029 -1.573527 0.259592 12 6 0 -1.418787 0.804058 1.000827 13 6 0 -3.033948 -0.459285 -0.479950 14 6 0 -0.807267 -2.534016 -0.930625 15 6 0 0.474853 -1.398558 0.874592 16 6 0 -3.958685 -0.881821 0.470600 17 6 0 -3.520064 -0.263407 -1.771448 18 6 0 2.647391 -0.983859 1.066716 19 6 0 -5.295057 -1.103416 0.198278 20 6 0 -4.854583 -0.472633 -2.097624 21 6 0 -3.096894 2.669017 1.360806 22 6 0 2.403860 -1.337237 2.362675 23 6 0 -5.718897 -0.888978 -1.101633 24 6 0 3.943541 -0.568882 0.499283 25 6 0 -2.664053 3.750700 -0.375128 26 6 0 5.124867 -0.632275 1.246759 27 6 0 4.001557 -0.098743 -0.816707 28 6 0 6.331257 -0.232151 0.700750 29 6 0 5.203500 0.303005 -1.373591 30 6 0 6.375589 0.238883 -0.615310 31 6 0 7.623732 0.653889 -1.185942 32 1 0 -1.536228 -2.013294 1.023814 33 1 0 -0.361527 1.030999 1.144932 34 1 0 -1.832776 0.415300 1.929384 35 1 0 -0.149128 -2.127230 -1.697856 36 1 0 -1.794952 -2.698720 -1.365266 37 1 0 -0.410641 -3.498218 -0.605625 38 1 0 -1.057271 1.212668 -1.357831 39 1 0 -2.820943 0.054557 -2.534311 40 1 0 -5.975969 -1.430595 0.973395 41 1 0 -5.223979 -0.318618 -3.104064 42 1 0 -3.498725 2.304249 2.295224 43 1 0 3.090032 -1.377213 3.194805 44 1 0 -2.690744 4.507950 -1.145668 45 1 0 5.109408 -1.003899 2.264696 46 1 0 3.088058 -0.051814 -1.395761 47 1 0 7.241004 -0.285662 1.287275 48 1 0 5.238875 0.667677 -2.393653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417849 0.000000 3 F 8.736564 4.677193 0.000000 4 O 4.623013 4.258223 6.295551 0.000000 5 N 5.098954 3.601143 6.180210 2.940182 0.000000 6 N 2.557073 5.302884 8.709053 3.123391 4.796546 7 N 5.967386 4.724289 6.517885 2.786159 1.353499 8 N 7.173442 4.963582 6.372231 4.796091 2.186442 9 N 9.345609 12.808931 15.783541 9.531438 11.050138 10 C 3.868901 2.879608 5.666268 1.408724 2.480482 11 C 2.834142 3.076823 6.358775 2.392071 3.842029 12 C 3.690487 2.944955 6.374785 2.407529 1.452485 13 C 5.022060 2.367089 4.131389 2.420134 2.912503 14 C 3.907964 4.087399 6.386035 2.814981 5.029826 15 C 1.746826 4.122809 7.829342 3.029012 4.310307 16 C 5.223029 1.354530 3.585051 3.732232 3.463039 17 C 6.261748 3.610968 3.609186 2.750687 3.657726 18 C 2.535213 6.229265 9.968908 4.401987 5.655113 19 C 6.521456 2.334568 2.343041 4.864242 4.499520 20 C 7.398877 4.104918 2.352466 4.138195 4.651059 21 C 5.973350 3.809479 6.091199 4.213409 1.340092 22 C 1.716342 5.985148 10.141143 5.146418 5.883830 23 C 7.483012 3.586173 1.342115 4.990968 4.980416 24 C 3.981773 7.608359 11.130623 5.192735 6.600967 25 C 7.102556 5.360748 6.590558 4.030455 2.090859 26 C 4.703721 8.695461 12.429789 6.560876 7.738391 27 C 4.972126 8.029856 11.073605 4.901331 6.655741 28 C 6.076699 9.967568 13.534446 7.479351 8.747997 29 C 6.288551 9.390653 12.295185 6.069330 7.803065 30 C 6.760696 10.282916 13.476435 7.270776 8.779601 31 C 8.190493 11.677084 14.741285 8.498329 10.016818 32 H 2.769358 2.321988 6.056434 3.303167 4.109083 33 H 3.306366 3.873633 7.430193 2.592154 2.073653 34 H 3.422545 2.290008 6.337673 3.353705 2.059815 35 H 4.373990 4.942403 6.946305 2.526321 5.194682 36 H 4.778762 3.910216 5.457626 3.101612 5.179545 37 H 3.806344 4.594381 7.069069 3.843692 5.940989 38 H 5.232151 4.595705 6.386526 0.976279 2.456004 39 H 6.478442 4.487146 4.492466 2.333792 3.858580 40 H 6.916897 2.572549 2.607719 5.834821 5.199096 41 H 8.356607 5.187755 2.591760 4.761317 5.447949 42 H 5.871103 3.444030 6.126166 4.887443 2.129285 43 H 2.452144 6.797146 11.099744 6.190533 6.710358 44 H 8.040216 6.360846 7.080806 4.626634 3.132110 45 H 4.433423 8.669755 12.662353 7.059497 7.996198 46 H 4.901130 7.410930 10.153705 3.966917 5.987197 47 H 6.775720 10.825012 14.525868 8.519513 9.660186 48 H 7.110767 9.866841 12.417111 6.218396 8.095520 6 7 8 9 10 6 N 0.000000 7 N 5.092463 0.000000 8 N 6.945400 2.249133 0.000000 9 N 7.609140 10.671319 12.634205 0.000000 10 C 3.222683 2.980506 4.501341 10.366468 0.000000 11 C 2.493097 4.460110 5.941004 10.043742 1.559590 12 C 3.563078 2.435530 3.608114 10.394497 1.545844 13 C 4.666812 3.413139 4.406963 11.812620 1.534894 14 C 3.026543 5.387630 7.028711 10.100250 2.552851 15 C 1.294530 4.905366 6.494703 8.864843 2.558646 16 C 5.506922 4.292132 4.674685 12.903149 2.568613 17 C 5.500638 3.694006 4.730215 12.216473 2.550101 18 C 1.380381 6.005359 7.747304 6.860143 4.439558 19 C 6.837155 5.209869 5.221680 14.203058 3.858594 20 C 6.833093 4.714532 5.268100 13.572471 3.841521 21 C 6.036054 2.196539 1.321444 12.223468 3.607209 22 C 2.310365 6.500341 7.948102 7.763116 4.817900 23 C 7.384975 5.359175 5.476028 14.482909 4.324153 24 C 2.458974 6.712122 8.585349 5.385814 5.546717 25 C 6.395441 1.319662 1.353628 11.697209 4.131051 26 C 3.742562 7.902537 9.664496 4.826437 6.835557 27 C 2.834626 6.490671 8.545168 4.827758 5.597501 28 C 4.877002 8.752800 10.580647 3.505823 7.931161 29 C 4.217847 7.497348 9.565272 3.506527 6.888297 30 C 5.070209 8.574501 10.538003 2.591239 7.957158 31 C 6.469881 9.705344 11.673478 1.157463 9.278157 32 H 3.324985 4.971979 6.096003 10.932760 2.140273 33 H 2.945530 2.742309 4.156973 9.416109 2.159430 34 H 4.039404 3.306876 3.916339 11.073008 2.190131 35 H 2.798045 5.295168 7.175964 9.317398 2.829950 36 H 4.062824 5.511414 6.988826 11.063006 2.770405 37 H 3.260666 6.392030 7.985892 10.147933 3.500248 38 H 3.785779 1.939807 4.073527 9.695456 1.941805 39 H 5.282910 3.548364 4.970581 11.524663 2.716234 40 H 7.563766 6.043339 5.771418 15.036371 4.718790 41 H 7.580864 5.292187 5.857264 13.993098 4.713479 42 H 6.381518 3.225878 2.149532 12.821880 4.016059 43 H 3.352702 7.361864 8.691649 7.729315 5.837442 44 H 7.105048 2.100440 2.149792 11.866697 4.965915 45 H 4.101545 8.326091 9.932771 5.627825 7.129946 46 H 2.454715 5.730269 7.871322 5.645807 4.810401 47 H 5.841903 9.709368 11.461408 3.487702 8.911890 48 H 4.846662 7.618130 9.747865 3.488731 7.210133 11 12 13 14 15 11 C 0.000000 12 C 2.545755 0.000000 13 C 2.525977 2.529324 0.000000 14 C 1.531722 3.904767 3.076642 0.000000 15 C 1.508136 2.907460 3.876687 2.488354 0.000000 16 C 3.151745 3.094254 1.391841 3.824215 4.481795 17 C 3.571185 3.638730 1.393788 3.636196 4.924375 18 C 3.676897 4.442386 5.911426 4.281007 2.220091 19 C 4.429472 4.394088 2.446940 4.843686 5.816904 20 C 4.741118 4.799483 2.435520 4.689558 6.172058 21 C 4.906902 2.534502 3.630237 6.128997 5.434974 22 C 3.916004 4.588290 6.198473 4.752835 2.437051 23 C 5.062594 5.077170 2.789280 5.182616 6.521325 24 C 4.943666 5.557974 7.046720 5.336344 3.586226 25 C 5.647467 3.482333 4.227503 6.576770 6.158685 26 C 6.168587 6.703950 8.341325 6.599078 4.727402 27 C 5.222146 5.787798 7.052781 5.391504 4.121608 28 C 7.359030 7.824766 9.442070 7.675838 5.973959 29 C 6.582701 7.052915 8.320771 6.661398 5.505429 30 C 7.540160 7.980202 9.436373 7.705959 6.302357 31 C 8.919199 9.304390 10.738888 9.017187 7.717824 32 H 1.092571 2.819892 2.630478 2.149969 2.108226 33 H 2.801385 1.090902 3.464538 4.149212 2.583672 34 H 2.762340 1.088456 2.830655 4.234358 3.118945 35 H 2.165320 4.181791 3.547889 1.089617 2.745507 36 H 2.173315 4.243742 2.708129 1.091587 3.443748 37 H 2.164211 4.701768 4.016547 1.092073 2.717299 38 H 3.225923 2.420935 2.733744 3.779240 3.761598 39 H 3.765783 3.876209 2.128333 3.650673 4.959278 40 H 5.136785 5.075661 3.422156 5.617679 6.451658 41 H 5.627027 5.708767 3.420818 5.398072 7.033681 42 H 5.097159 2.872661 3.943949 6.407720 5.614117 43 H 4.950036 5.468174 7.200663 5.791917 3.496141 44 H 6.496006 4.465886 5.023385 7.292669 6.999236 45 H 6.352178 6.890821 8.610687 6.896258 4.854611 46 H 4.570442 5.175694 6.203523 4.642331 3.714440 47 H 8.297270 8.732784 10.427265 8.645741 6.869471 48 H 7.045454 7.474327 8.565739 6.996222 6.135687 16 17 18 19 20 16 C 0.000000 17 C 2.366771 0.000000 18 C 6.633702 6.827278 0.000000 19 C 1.381721 2.781373 7.990679 0.000000 20 C 2.750608 1.389643 8.158064 2.421378 0.000000 21 C 3.760797 4.311519 6.813721 4.518257 4.992011 22 C 6.653520 7.303216 1.365171 8.000788 8.563107 23 C 2.360152 2.382196 8.643235 1.383978 1.382889 24 C 7.908472 7.807365 1.474514 9.258943 9.173886 25 C 4.883808 4.335380 7.259918 5.550984 5.059837 26 C 9.120067 9.164086 2.508768 10.483134 10.526149 27 C 8.101593 7.583761 2.482837 9.405668 8.956101 28 C 10.312998 10.156833 3.777547 11.669736 11.533071 29 C 9.420748 8.750982 3.760959 10.708337 10.113895 30 C 10.451430 9.975615 4.268931 11.775723 11.349902 31 C 11.800632 11.196805 5.702689 13.111037 12.562188 32 H 2.730306 3.848532 4.308625 3.954513 4.809209 33 H 4.129546 4.489668 3.622065 5.458168 5.741309 34 H 2.886185 4.123560 4.772183 4.158199 5.112391 35 H 4.556970 3.852592 4.095202 5.578898 5.003880 36 H 3.369461 3.011934 5.346933 4.152156 3.853979 37 H 4.537887 4.635910 4.297707 5.498987 5.579324 38 H 4.018489 2.900902 4.942436 5.073909 4.219848 39 H 3.346753 1.082512 6.629358 3.863830 2.145767 40 H 2.150207 3.863672 8.635428 1.082356 3.406811 41 H 3.833587 2.163848 8.932884 3.395059 1.083095 42 H 3.700251 4.809484 7.077827 4.385906 5.370898 43 H 7.573052 8.342518 2.208941 8.908639 9.588794 44 H 5.767983 4.883157 7.971844 6.330566 5.513132 45 H 9.244674 9.555448 2.738081 10.608151 10.890051 46 H 7.336812 6.622175 2.669586 8.597874 7.984688 47 H 11.245239 11.187353 4.651603 12.609816 12.561677 48 H 9.757048 8.830236 4.627906 10.991751 10.161979 21 22 23 24 25 21 C 0.000000 22 C 6.878380 0.000000 23 C 5.059430 8.842034 0.000000 24 C 7.797047 2.536379 9.799394 0.000000 25 C 2.090659 7.685468 5.602365 7.942524 0.000000 26 C 8.860524 3.024255 11.098111 1.399382 9.083407 27 C 7.924017 3.767621 9.756684 1.398651 7.709965 28 C 9.886479 4.405411 12.201894 2.419744 9.896273 29 C 9.053810 4.948541 10.990612 2.419780 8.647655 30 C 9.976899 5.208376 12.156692 2.794576 9.700808 31 C 11.201718 6.618484 13.431802 4.228351 10.774331 32 H 4.947048 4.215911 4.824555 5.691163 6.037604 33 H 3.195612 3.839115 6.118397 4.637898 3.874143 34 H 2.645849 4.605237 5.098053 6.031554 4.138442 35 H 6.406928 4.861044 5.736818 4.899573 6.528746 36 H 6.159474 5.777646 4.329205 6.398676 6.582608 37 H 7.008395 4.626236 5.935634 5.362904 7.594592 38 H 3.697567 5.685386 5.119894 5.624137 3.160548 39 H 4.699307 7.294939 3.367635 7.439733 4.283476 40 H 5.024538 8.494725 2.159902 9.968150 6.295484 41 H 5.778020 9.439637 2.140090 9.853435 5.528079 42 H 1.080584 6.935812 5.163768 8.177262 3.149553 43 H 7.616665 1.079292 9.813001 2.940701 8.494081 44 H 3.135131 8.510563 6.188577 8.514331 1.080681 45 H 9.036079 2.727765 11.340087 2.159901 9.486917 46 H 7.297617 4.030668 8.851543 2.142522 6.970480 47 H 10.752100 5.065595 13.192040 3.402118 10.824323 48 H 9.358758 5.888942 11.142947 3.402359 8.719848 26 27 28 29 30 26 C 0.000000 27 C 2.409227 0.000000 28 C 1.383329 2.783519 0.000000 29 C 2.783373 1.384265 2.420975 0.000000 30 C 2.406351 2.406362 1.398519 1.397459 0.000000 31 C 3.717066 3.717922 2.452584 2.452724 1.433776 32 H 6.806403 6.141668 8.073052 7.519091 8.387841 33 H 5.733879 4.915368 6.825408 6.151622 7.008183 34 H 7.069100 6.468747 8.281314 7.773765 8.595571 35 H 6.222594 4.703124 7.165195 5.887429 7.024409 36 H 7.679633 6.376543 8.740002 7.615034 8.714911 37 H 6.502831 5.573911 7.604406 6.823317 7.747188 38 H 6.957480 5.253984 7.804844 6.326530 7.533060 39 H 8.826332 7.037057 9.711364 8.111763 9.396422 40 H 11.132862 10.223958 12.368444 11.553971 12.564717 41 H 11.230613 9.507411 12.165836 10.588356 11.876644 42 H 9.169995 8.468336 10.276391 9.653699 10.499478 43 H 2.913824 4.307853 4.247001 5.306611 5.284282 44 H 9.655538 8.131219 10.357332 8.947212 10.035169 45 H 1.083762 3.397306 2.129421 3.867038 3.382626 46 H 3.386509 1.082583 3.866034 2.145107 3.391381 47 H 2.144718 3.867260 1.083750 3.402669 2.154976 48 H 3.867231 2.145953 3.402693 1.083866 2.153715 31 32 33 34 35 31 C 0.000000 32 H 9.792945 0.000000 33 H 8.327037 3.265320 0.000000 34 H 9.959303 2.608844 1.777364 0.000000 35 H 8.271278 3.056880 4.254524 4.738776 0.000000 36 H 9.999187 2.498889 4.718750 4.533571 1.773683 37 H 9.062445 2.475281 4.855993 4.874870 1.772278 38 H 8.700666 4.038374 2.604013 3.470301 3.477824 39 H 10.548391 4.311236 4.531997 4.585978 3.549429 40 H 13.926941 4.478100 6.132767 4.635439 6.447710 41 H 13.026460 5.788852 6.596884 6.113469 5.567999 42 H 11.770780 4.910098 3.575801 2.545066 6.841236 43 H 6.623501 5.149766 4.681317 5.389659 5.915473 44 H 11.011078 6.968945 4.770880 5.190554 7.126734 45 H 4.580064 6.835434 5.943552 7.093693 6.679514 46 H 4.595039 5.575462 4.418964 5.957298 3.857200 47 H 2.673208 8.949521 7.717016 9.123438 8.180247 48 H 2.673257 8.047901 6.634613 8.292200 6.109518 36 37 38 39 40 36 H 0.000000 37 H 1.769907 0.000000 38 H 3.980350 4.814187 0.000000 39 H 3.162255 4.706549 2.415755 0.000000 40 H 4.955642 6.143391 6.051037 4.946097 0.000000 41 H 4.521784 6.286516 4.770286 2.497691 4.292745 42 H 6.428976 7.184694 4.527368 5.370747 4.672583 43 H 6.812025 5.585395 6.680876 8.355380 9.334339 44 H 7.265450 8.342018 3.684037 4.666690 7.109814 45 H 7.982432 6.703082 7.487577 9.329592 11.168488 46 H 5.554352 4.974225 4.334064 6.018630 9.469453 47 H 9.721487 8.511830 8.837587 10.768614 13.270183 48 H 7.865426 7.243532 6.404013 8.084328 11.895902 41 42 43 44 45 41 H 0.000000 42 H 6.245658 0.000000 43 H 10.484234 7.600930 0.000000 44 H 5.792094 4.165198 9.321600 0.000000 45 H 11.664994 9.221971 2.254406 10.141669 0.000000 46 H 8.489962 7.909496 4.778074 7.365362 4.288505 47 H 13.215928 11.093484 4.696885 11.293253 2.452533 48 H 10.533222 10.050353 6.326924 8.898540 4.950874 46 47 48 46 H 0.000000 47 H 4.949781 0.000000 48 H 2.477795 4.297279 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747055 0.0627184 0.0596001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3267545657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000020 0.000017 -0.000062 Rot= 1.000000 -0.000010 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3256 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2436 727. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576274 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010455 -0.000006016 0.000016878 2 9 -0.000002122 -0.000007209 0.000005942 3 9 -0.000005431 0.000001150 -0.000003042 4 8 -0.000022843 0.000006093 0.000009263 5 7 -0.000011879 0.000007695 -0.000017741 6 7 -0.000019216 0.000006859 0.000000265 7 7 0.000004017 -0.000004818 0.000006157 8 7 -0.000026266 -0.000005112 0.000011982 9 7 0.000008500 -0.000013273 -0.000001812 10 6 0.000005834 -0.000000931 -0.000008180 11 6 0.000000533 0.000008069 0.000002577 12 6 0.000000330 -0.000004676 -0.000004892 13 6 0.000001393 -0.000005153 0.000026789 14 6 -0.000001840 0.000007790 0.000008395 15 6 0.000004092 0.000000046 -0.000034484 16 6 0.000016615 0.000007392 -0.000023537 17 6 -0.000005746 0.000001631 -0.000007214 18 6 0.000025909 -0.000001323 0.000011364 19 6 -0.000020372 -0.000001741 -0.000014529 20 6 0.000012176 0.000005989 -0.000005565 21 6 0.000011032 0.000016145 0.000014804 22 6 -0.000010692 -0.000004519 -0.000015487 23 6 0.000002036 -0.000005063 0.000025014 24 6 -0.000008766 -0.000004750 -0.000005725 25 6 0.000028933 -0.000015235 0.000002546 26 6 -0.000012087 0.000001032 -0.000000716 27 6 0.000002692 -0.000007197 0.000017839 28 6 0.000009907 0.000003306 -0.000015991 29 6 0.000002236 0.000004498 -0.000011425 30 6 0.000004157 -0.000017759 0.000013513 31 6 -0.000011026 0.000034014 -0.000003601 32 1 -0.000003612 -0.000001584 -0.000002920 33 1 0.000000615 0.000003421 0.000002259 34 1 0.000006548 -0.000001428 -0.000000542 35 1 0.000000578 0.000000001 -0.000005410 36 1 -0.000001590 -0.000000776 -0.000003995 37 1 0.000003843 -0.000001080 -0.000005371 38 1 0.000008365 -0.000004039 0.000008805 39 1 -0.000003471 0.000003749 -0.000000718 40 1 0.000002784 -0.000000438 0.000000633 41 1 0.000000481 0.000003420 0.000002304 42 1 0.000000716 -0.000008453 0.000002305 43 1 -0.000002809 -0.000004427 -0.000000258 44 1 -0.000002777 0.000000913 0.000007451 45 1 0.000002186 0.000000810 -0.000001819 46 1 -0.000002821 0.000003267 -0.000002644 47 1 -0.000002354 -0.000001477 -0.000002971 48 1 0.000000755 0.000001185 0.000003508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034484 RMS 0.000010060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028477 RMS 0.000005598 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= -7.45D-08 DEPred=-8.60D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 2.83D-03 DXMaxT set to 1.71D-01 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00205 0.00331 0.00419 0.00680 0.00684 Eigenvalues --- 0.00923 0.01025 0.01266 0.01470 0.01527 Eigenvalues --- 0.01704 0.01723 0.01812 0.02011 0.02072 Eigenvalues --- 0.02113 0.02149 0.02178 0.02179 0.02201 Eigenvalues --- 0.02211 0.02212 0.02219 0.02229 0.02237 Eigenvalues --- 0.02242 0.02266 0.02274 0.02304 0.02312 Eigenvalues --- 0.02319 0.02430 0.02497 0.02527 0.02840 Eigenvalues --- 0.02999 0.03846 0.04453 0.04912 0.05004 Eigenvalues --- 0.05382 0.05596 0.05687 0.05828 0.05951 Eigenvalues --- 0.06828 0.08009 0.08604 0.09365 0.12808 Eigenvalues --- 0.14810 0.15603 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16007 Eigenvalues --- 0.16012 0.16055 0.16097 0.16155 0.16961 Eigenvalues --- 0.17705 0.19090 0.19542 0.21992 0.22272 Eigenvalues --- 0.22654 0.22812 0.23533 0.23634 0.24042 Eigenvalues --- 0.24273 0.24582 0.24825 0.24957 0.24986 Eigenvalues --- 0.25009 0.25215 0.25547 0.25916 0.26524 Eigenvalues --- 0.27114 0.27779 0.28670 0.29361 0.30831 Eigenvalues --- 0.31362 0.32650 0.32782 0.34259 0.34562 Eigenvalues --- 0.34628 0.34707 0.34769 0.34962 0.35321 Eigenvalues --- 0.35367 0.35513 0.35521 0.35530 0.35625 Eigenvalues --- 0.35675 0.35714 0.35835 0.35951 0.36133 Eigenvalues --- 0.36249 0.40518 0.41162 0.42144 0.42661 Eigenvalues --- 0.42867 0.43263 0.44730 0.45936 0.46513 Eigenvalues --- 0.46837 0.47116 0.47521 0.47970 0.48095 Eigenvalues --- 0.48546 0.48662 0.49702 0.50928 0.52264 Eigenvalues --- 0.52761 0.53042 0.55102 0.56225 0.61136 Eigenvalues --- 0.63145 0.66218 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.01373620D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22271 0.18509 -0.44131 -0.02060 0.02911 RFO-DIIS coefs: 0.00854 0.01646 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050360 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30102 0.00002 0.00011 0.00002 0.00013 3.30116 R2 3.24342 -0.00001 -0.00003 0.00000 -0.00003 3.24338 R3 2.55969 0.00001 0.00001 0.00001 0.00003 2.55972 R4 2.53623 0.00001 -0.00003 0.00000 -0.00003 2.53620 R5 2.66210 -0.00002 -0.00004 -0.00004 -0.00008 2.66203 R6 1.84490 -0.00001 -0.00000 -0.00002 -0.00002 1.84488 R7 2.55774 -0.00001 -0.00004 0.00000 -0.00004 2.55770 R8 2.74480 -0.00001 0.00000 -0.00003 -0.00003 2.74477 R9 2.53241 0.00000 0.00004 -0.00001 0.00003 2.53244 R10 2.44631 -0.00001 -0.00000 -0.00002 -0.00002 2.44628 R11 2.60854 0.00002 0.00004 0.00002 0.00006 2.60860 R12 2.49380 -0.00001 -0.00000 -0.00002 -0.00002 2.49378 R13 2.49717 -0.00001 0.00000 -0.00001 -0.00001 2.49716 R14 2.55799 0.00002 0.00003 0.00002 0.00006 2.55804 R15 2.18729 0.00000 0.00002 -0.00001 0.00001 2.18730 R16 2.94720 -0.00001 0.00002 0.00001 0.00003 2.94723 R17 2.92122 -0.00001 0.00003 -0.00005 -0.00002 2.92120 R18 2.90053 0.00000 0.00001 -0.00000 0.00001 2.90053 R19 2.89454 -0.00000 -0.00001 -0.00000 -0.00001 2.89452 R20 2.84996 -0.00000 -0.00001 -0.00001 -0.00001 2.84995 R21 2.06466 0.00000 -0.00002 0.00001 -0.00002 2.06465 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00001 -0.00000 -0.00002 2.05687 R24 2.63020 -0.00001 -0.00004 -0.00000 -0.00004 2.63016 R25 2.63388 0.00001 0.00004 0.00000 0.00005 2.63392 R26 2.05908 0.00000 0.00001 -0.00000 0.00001 2.05909 R27 2.06280 0.00000 -0.00002 0.00001 -0.00001 2.06279 R28 2.06372 0.00000 -0.00001 0.00001 0.00000 2.06372 R29 2.61107 0.00001 -0.00002 0.00003 0.00001 2.61109 R30 2.62604 -0.00001 -0.00003 -0.00001 -0.00004 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57980 -0.00001 -0.00001 -0.00001 -0.00002 2.57978 R33 2.78643 -0.00001 0.00000 -0.00002 -0.00001 2.78642 R34 2.61534 -0.00002 0.00002 -0.00003 -0.00001 2.61533 R35 2.04536 -0.00000 0.00001 -0.00000 0.00000 2.04536 R36 2.61328 0.00001 0.00003 0.00001 0.00004 2.61332 R37 2.04675 -0.00000 0.00001 -0.00001 0.00000 2.04676 R38 2.04201 0.00000 -0.00002 0.00001 -0.00000 2.04200 R39 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64445 -0.00000 0.00003 -0.00002 0.00001 2.64446 R41 2.64307 -0.00001 0.00003 -0.00003 0.00000 2.64307 R42 2.04219 -0.00000 -0.00001 0.00000 -0.00000 2.04219 R43 2.61411 0.00001 0.00001 0.00002 0.00003 2.61414 R44 2.04801 -0.00000 -0.00003 0.00001 -0.00002 2.04799 R45 2.61588 0.00001 -0.00002 0.00002 -0.00001 2.61588 R46 2.04579 0.00000 -0.00001 0.00001 -0.00000 2.04578 R47 2.64282 -0.00001 0.00002 -0.00003 -0.00001 2.64281 R48 2.04799 -0.00000 -0.00001 -0.00000 -0.00001 2.04798 R49 2.64082 -0.00000 0.00002 -0.00001 0.00001 2.64083 R50 2.04821 -0.00000 -0.00000 -0.00001 -0.00001 2.04820 R51 2.70944 0.00000 -0.00004 0.00003 -0.00001 2.70943 A1 1.56112 -0.00000 -0.00003 0.00001 -0.00003 1.56109 A2 1.87846 -0.00000 0.00002 0.00001 0.00003 1.87849 A3 2.10152 -0.00002 0.00006 -0.00007 -0.00001 2.10151 A4 1.90706 0.00001 -0.00003 0.00005 0.00002 1.90708 A5 2.27424 0.00000 -0.00002 0.00002 0.00000 2.27425 A6 1.95741 0.00000 -0.00003 0.00003 0.00000 1.95741 A7 1.79615 -0.00001 0.00001 -0.00001 0.00000 1.79615 A8 1.79413 -0.00001 -0.00007 0.00005 -0.00002 1.79411 A9 1.87238 0.00001 0.00000 0.00004 0.00004 1.87242 A10 1.90340 -0.00001 0.00017 -0.00017 0.00000 1.90341 A11 1.92913 -0.00000 0.00003 -0.00006 -0.00003 1.92910 A12 1.92202 -0.00000 -0.00012 0.00009 -0.00003 1.92199 A13 1.90985 -0.00000 -0.00006 0.00007 0.00001 1.90986 A14 1.92635 0.00001 -0.00002 0.00003 0.00001 1.92637 A15 1.94323 0.00000 0.00003 0.00001 0.00003 1.94327 A16 1.97264 -0.00000 -0.00001 0.00001 -0.00000 1.97264 A17 1.85475 -0.00000 -0.00007 0.00003 -0.00004 1.85471 A18 1.91781 -0.00000 -0.00005 -0.00001 -0.00006 1.91776 A19 1.90013 -0.00000 0.00003 -0.00002 0.00001 1.90014 A20 1.87161 0.00000 0.00008 -0.00002 0.00006 1.87167 A21 1.94787 -0.00001 0.00005 -0.00011 -0.00007 1.94780 A22 1.89192 -0.00000 0.00004 -0.00006 -0.00002 1.89190 A23 1.87543 0.00001 -0.00005 0.00010 0.00005 1.87548 A24 1.89783 0.00001 0.00003 0.00000 0.00003 1.89786 A25 1.94252 0.00000 -0.00004 0.00005 0.00002 1.94254 A26 1.90734 -0.00000 -0.00003 0.00002 -0.00001 1.90733 A27 2.14052 0.00002 0.00003 0.00007 0.00010 2.14062 A28 2.11207 -0.00001 -0.00001 -0.00005 -0.00006 2.11201 A29 2.03059 -0.00001 -0.00002 -0.00002 -0.00004 2.03055 A30 1.92417 0.00000 0.00005 -0.00002 0.00003 1.92421 A31 1.93321 0.00000 -0.00000 0.00002 0.00002 1.93323 A32 1.92011 0.00000 -0.00004 0.00002 -0.00002 1.92009 A33 1.89915 -0.00000 0.00000 -0.00000 0.00000 1.89915 A34 1.89631 -0.00000 -0.00001 -0.00002 -0.00003 1.89629 A35 1.89009 -0.00000 -0.00001 0.00000 -0.00001 1.89008 A36 1.98288 -0.00000 0.00001 -0.00002 -0.00001 1.98287 A37 2.11026 -0.00001 -0.00001 -0.00001 -0.00002 2.11024 A38 2.18970 0.00001 -0.00000 0.00003 0.00003 2.18973 A39 2.07789 0.00000 -0.00001 0.00002 0.00001 2.07790 A40 2.04412 -0.00001 -0.00001 -0.00004 -0.00005 2.04407 A41 2.16118 0.00001 0.00003 0.00001 0.00004 2.16122 A42 2.13090 0.00000 0.00001 0.00001 0.00002 2.13091 A43 2.05899 0.00000 0.00002 -0.00000 0.00001 2.05900 A44 2.09327 -0.00000 -0.00002 -0.00000 -0.00003 2.09324 A45 2.00006 -0.00000 0.00000 -0.00002 -0.00002 2.00005 A46 2.07508 -0.00000 0.00001 -0.00002 -0.00001 2.07507 A47 2.20803 0.00001 -0.00001 0.00004 0.00002 2.20806 A48 2.04481 -0.00000 0.00000 0.00000 0.00001 2.04482 A49 2.11273 -0.00000 0.00001 -0.00001 -0.00000 2.11272 A50 2.12564 0.00000 -0.00001 0.00001 -0.00000 2.12564 A51 2.06746 0.00000 0.00000 0.00001 0.00002 2.06747 A52 2.12260 -0.00000 0.00001 -0.00000 0.00000 2.12260 A53 2.09313 -0.00000 -0.00001 -0.00001 -0.00002 2.09311 A54 1.92803 -0.00000 0.00005 -0.00006 -0.00001 1.92802 A55 2.14387 -0.00000 -0.00010 0.00002 -0.00008 2.14379 A56 2.21128 0.00001 0.00005 0.00004 0.00009 2.21137 A57 1.92327 0.00001 0.00004 0.00001 0.00005 1.92332 A58 2.11001 -0.00001 -0.00005 -0.00001 -0.00006 2.10996 A59 2.24988 0.00000 0.00000 0.00000 0.00000 2.24989 A60 2.06839 0.00000 0.00002 0.00001 0.00003 2.06842 A61 2.08337 -0.00000 -0.00000 0.00000 0.00000 2.08337 A62 2.13142 -0.00000 -0.00002 -0.00001 -0.00003 2.13139 A63 2.12205 0.00001 -0.00002 0.00004 0.00002 2.12207 A64 2.08650 -0.00000 0.00000 -0.00001 -0.00001 2.08649 A65 2.07463 -0.00001 0.00001 -0.00002 -0.00001 2.07463 A66 1.99939 0.00001 0.00003 -0.00003 0.00000 1.99940 A67 2.12558 -0.00000 -0.00002 0.00003 0.00000 2.12559 A68 2.15820 -0.00001 -0.00001 -0.00000 -0.00001 2.15820 A69 2.10862 0.00000 -0.00001 0.00001 0.00000 2.10862 A70 2.10041 0.00000 0.00002 -0.00000 0.00002 2.10043 A71 2.07414 -0.00000 -0.00002 -0.00000 -0.00002 2.07412 A72 2.10841 0.00001 0.00001 0.00001 0.00002 2.10844 A73 2.07469 -0.00000 0.00000 -0.00002 -0.00002 2.07468 A74 2.10008 -0.00000 -0.00001 0.00001 -0.00001 2.10007 A75 2.09036 0.00000 -0.00003 0.00002 -0.00001 2.09035 A76 2.09922 -0.00000 -0.00000 0.00000 0.00000 2.09922 A77 2.09360 -0.00000 0.00003 -0.00002 0.00001 2.09361 A78 2.09053 -0.00000 -0.00004 0.00002 -0.00002 2.09051 A79 2.09972 0.00000 0.00001 0.00001 0.00002 2.09973 A80 2.09294 -0.00000 0.00003 -0.00002 0.00000 2.09294 A81 2.09380 -0.00000 0.00006 -0.00003 0.00002 2.09383 A82 2.09395 0.00000 -0.00004 0.00002 -0.00002 2.09393 A83 2.09543 -0.00000 -0.00002 0.00001 -0.00001 2.09543 A84 3.14136 -0.00001 0.00013 -0.00019 -0.00007 3.14130 A85 3.14071 0.00003 0.00006 0.00081 0.00087 3.14158 D1 0.00658 -0.00000 0.00005 -0.00008 -0.00002 0.00655 D2 3.12129 0.00000 -0.00004 0.00003 -0.00002 3.12128 D3 -0.00450 -0.00000 -0.00004 0.00005 0.00001 -0.00448 D4 3.13133 0.00000 0.00002 0.00004 0.00006 3.13138 D5 -2.81480 0.00001 0.00001 0.00040 0.00041 -2.81439 D6 -0.73346 0.00000 -0.00004 0.00043 0.00040 -0.73306 D7 1.38729 0.00001 0.00007 0.00033 0.00040 1.38769 D8 3.11531 -0.00000 0.00045 -0.00019 0.00026 3.11557 D9 -0.00008 -0.00000 0.00002 -0.00015 -0.00013 -0.00021 D10 -0.97918 -0.00000 -0.00011 0.00008 -0.00003 -0.97920 D11 1.11043 -0.00000 -0.00002 -0.00002 -0.00005 1.11039 D12 -3.11335 -0.00000 -0.00006 0.00002 -0.00004 -3.11339 D13 2.12998 0.00000 0.00043 0.00004 0.00046 2.13044 D14 -2.06360 0.00000 0.00051 -0.00007 0.00044 -2.06316 D15 -0.00419 -0.00000 0.00047 -0.00003 0.00045 -0.00374 D16 -0.00446 0.00001 0.00007 0.00010 0.00017 -0.00429 D17 -3.14040 -0.00000 -0.00006 -0.00002 -0.00008 -3.14048 D18 -3.11642 0.00001 -0.00043 0.00015 -0.00027 -3.11669 D19 0.03083 -0.00000 -0.00055 0.00003 -0.00052 0.03031 D20 -0.00668 0.00000 -0.00006 0.00008 0.00003 -0.00665 D21 -3.11996 0.00000 0.00005 -0.00003 0.00002 -3.11994 D22 0.00314 -0.00000 0.00003 -0.00004 -0.00001 0.00313 D23 -3.13360 -0.00000 0.00002 -0.00006 -0.00005 -3.13365 D24 0.00462 -0.00000 -0.00010 0.00015 0.00005 0.00467 D25 -3.14027 0.00000 0.00004 0.00003 0.00007 -3.14020 D26 0.00677 -0.00001 -0.00012 -0.00001 -0.00013 0.00664 D27 -3.14075 0.00000 0.00002 0.00011 0.00013 -3.14062 D28 -0.00721 0.00001 0.00014 -0.00009 0.00005 -0.00716 D29 3.13775 0.00000 -0.00001 0.00003 0.00003 3.13778 D30 -0.91220 -0.00000 -0.00011 -0.00002 -0.00013 -0.91233 D31 1.25631 -0.00000 -0.00016 -0.00002 -0.00018 1.25613 D32 -2.97877 -0.00000 -0.00012 -0.00001 -0.00013 -2.97890 D33 -2.98155 0.00001 -0.00025 0.00012 -0.00014 -2.98168 D34 -0.81304 0.00000 -0.00030 0.00012 -0.00019 -0.81322 D35 1.23507 0.00001 -0.00026 0.00012 -0.00014 1.23493 D36 1.18124 -0.00000 -0.00011 -0.00003 -0.00014 1.18110 D37 -2.93344 -0.00000 -0.00016 -0.00003 -0.00019 -2.93363 D38 -0.88534 -0.00000 -0.00012 -0.00002 -0.00014 -0.88548 D39 1.16892 -0.00001 0.00019 -0.00031 -0.00012 1.16880 D40 -0.91720 0.00000 0.00010 -0.00016 -0.00007 -0.91727 D41 -3.01913 -0.00000 0.00014 -0.00023 -0.00009 -3.01922 D42 -3.06405 -0.00001 0.00023 -0.00032 -0.00009 -3.06414 D43 1.13301 0.00000 0.00013 -0.00017 -0.00004 1.13297 D44 -0.96892 -0.00000 0.00017 -0.00023 -0.00006 -0.96898 D45 -0.95351 -0.00000 0.00006 -0.00015 -0.00009 -0.95360 D46 -3.03963 0.00000 -0.00004 0.00000 -0.00004 -3.03967 D47 1.14162 0.00000 0.00000 -0.00006 -0.00006 1.14157 D48 -3.09390 0.00000 0.00014 -0.00020 -0.00005 -3.09395 D49 0.05251 0.00000 0.00020 -0.00021 -0.00001 0.05250 D50 1.13101 -0.00000 0.00016 -0.00025 -0.00009 1.13093 D51 -2.00577 -0.00000 0.00022 -0.00026 -0.00004 -2.00580 D52 -0.98677 -0.00001 0.00037 -0.00043 -0.00006 -0.98684 D53 2.15963 -0.00001 0.00043 -0.00044 -0.00001 2.15962 D54 1.12566 -0.00000 -0.00004 -0.00018 -0.00022 1.12544 D55 -0.97737 -0.00000 -0.00008 -0.00017 -0.00025 -0.97762 D56 -3.06645 -0.00000 -0.00004 -0.00020 -0.00024 -3.06669 D57 -1.07348 0.00000 -0.00001 -0.00019 -0.00020 -1.07368 D58 3.10668 -0.00000 -0.00005 -0.00019 -0.00023 3.10644 D59 1.01760 -0.00000 -0.00001 -0.00022 -0.00022 1.01737 D60 -3.11842 -0.00000 -0.00009 -0.00015 -0.00024 -3.11866 D61 1.06174 -0.00000 -0.00013 -0.00015 -0.00028 1.06146 D62 -1.02734 -0.00000 -0.00009 -0.00018 -0.00027 -1.02761 D63 1.94412 -0.00000 -0.00001 0.00006 0.00005 1.94417 D64 -1.22771 0.00000 -0.00012 0.00018 0.00006 -1.22765 D65 -2.15672 0.00000 -0.00002 0.00007 0.00005 -2.15667 D66 0.95464 0.00000 -0.00013 0.00019 0.00006 0.95469 D67 -0.09405 -0.00000 0.00003 0.00003 0.00006 -0.09399 D68 3.01730 0.00000 -0.00008 0.00015 0.00007 3.01737 D69 -0.00037 -0.00000 0.00006 -0.00001 0.00005 -0.00032 D70 -3.14106 0.00000 0.00007 -0.00001 0.00007 -3.14100 D71 3.13662 -0.00000 0.00001 0.00000 0.00001 3.13662 D72 -0.00408 -0.00000 0.00002 0.00000 0.00002 -0.00406 D73 3.14056 -0.00000 -0.00004 -0.00001 -0.00005 3.14050 D74 0.00724 -0.00000 -0.00005 -0.00001 -0.00006 0.00718 D75 0.00349 0.00000 0.00002 -0.00002 -0.00001 0.00348 D76 -3.12983 -0.00000 0.00000 -0.00002 -0.00002 -3.12985 D77 -3.13908 0.00000 -0.00002 0.00002 0.00000 -3.13908 D78 0.00265 0.00000 -0.00000 0.00002 0.00001 0.00267 D79 0.00162 0.00000 -0.00003 0.00002 -0.00001 0.00161 D80 -3.13983 0.00000 -0.00001 0.00001 0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00004 0.00002 -0.00001 -0.00058 D82 -3.14093 -0.00000 0.00001 -0.00001 0.00000 -3.14093 D83 3.13259 0.00000 -0.00002 0.00002 -0.00001 3.13258 D84 -0.00777 0.00000 0.00002 -0.00001 0.00001 -0.00776 D85 0.00186 0.00000 0.00002 -0.00002 -0.00000 0.00186 D86 -3.13337 0.00000 -0.00004 -0.00000 -0.00005 -3.13342 D87 3.13817 0.00000 0.00003 0.00000 0.00003 3.13820 D88 0.00294 0.00000 -0.00003 0.00002 -0.00001 0.00293 D89 -3.02789 -0.00001 -0.00038 -0.00030 -0.00068 -3.02857 D90 0.11439 -0.00001 -0.00045 -0.00025 -0.00070 0.11369 D91 0.11919 -0.00000 -0.00039 -0.00032 -0.00071 0.11847 D92 -3.02172 -0.00000 -0.00046 -0.00027 -0.00074 -3.02246 D93 -3.14147 0.00000 -0.00004 0.00003 -0.00001 -3.14148 D94 0.00161 0.00000 0.00000 -0.00002 -0.00001 0.00159 D95 -0.00003 0.00000 -0.00005 0.00003 -0.00002 -0.00005 D96 -3.14013 0.00000 -0.00001 -0.00002 -0.00003 -3.14016 D97 3.14099 -0.00000 0.00007 -0.00005 0.00002 3.14100 D98 -0.00211 -0.00000 0.00003 -0.00000 0.00003 -0.00208 D99 -0.00182 0.00000 0.00002 -0.00002 0.00000 -0.00182 D100 3.13827 0.00000 -0.00002 0.00003 0.00001 3.13828 D101 -3.13559 -0.00000 -0.00008 0.00000 -0.00007 -3.13566 D102 0.01354 -0.00000 -0.00011 -0.00001 -0.00012 0.01342 D103 0.00532 -0.00000 -0.00001 -0.00004 -0.00005 0.00527 D104 -3.12874 -0.00000 -0.00004 -0.00006 -0.00010 -3.12883 D105 3.13674 0.00000 0.00007 -0.00001 0.00007 3.13680 D106 -0.00308 0.00000 0.00008 -0.00001 0.00007 -0.00302 D107 -0.00419 0.00000 0.00001 0.00004 0.00005 -0.00414 D108 3.13918 0.00000 0.00001 0.00004 0.00005 3.13922 D109 -0.00291 0.00000 0.00000 0.00003 0.00003 -0.00288 D110 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D111 3.13126 0.00000 0.00003 0.00004 0.00007 3.13133 D112 -0.00661 0.00000 0.00003 0.00001 0.00005 -0.00656 D113 0.00067 -0.00000 0.00000 -0.00002 -0.00002 0.00065 D114 -3.13969 -0.00000 -0.00001 -0.00001 -0.00001 -3.13971 D115 3.14046 -0.00000 0.00000 -0.00002 -0.00002 3.14045 D116 0.00010 -0.00000 -0.00001 -0.00001 -0.00002 0.00008 D117 -0.00070 -0.00000 0.00001 -0.00000 0.00000 -0.00070 D118 -3.14086 -0.00000 0.00002 -0.00004 -0.00002 -3.14087 D119 3.13717 0.00000 0.00001 0.00002 0.00003 3.13721 D120 -0.00298 -0.00000 0.00002 -0.00001 0.00001 -0.00297 D121 0.00182 0.00000 -0.00001 -0.00000 -0.00001 0.00181 D122 -3.14122 0.00000 -0.00002 0.00003 0.00001 -3.14121 D123 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D124 -0.00085 0.00000 -0.00001 0.00002 0.00001 -0.00084 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002791 0.000006 NO RMS Displacement 0.000504 0.000004 NO Predicted change in Energy=-4.676445D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748125 -1.740789 2.565747 2 9 0 -3.544551 -1.095199 1.742244 3 9 0 -7.011653 -1.096132 -1.397060 4 8 0 -0.864968 0.259098 -1.277479 5 7 0 -2.116264 2.041475 0.697628 6 7 0 1.541494 -1.027690 0.241763 7 7 0 -1.826130 2.732607 -0.429342 8 7 0 -3.466902 3.760784 0.714951 9 7 0 8.631373 0.988713 -1.646745 10 6 0 -1.554496 -0.221952 -0.147200 11 6 0 -0.891064 -1.573482 0.259740 12 6 0 -1.419009 0.803984 1.001148 13 6 0 -3.033984 -0.459268 -0.479922 14 6 0 -0.807286 -2.533964 -0.930473 15 6 0 0.474853 -1.398507 0.874649 16 6 0 -3.958864 -0.882022 0.470358 17 6 0 -3.519918 -0.263225 -1.771490 18 6 0 2.647410 -0.983787 1.066721 19 6 0 -5.295174 -1.103709 0.197777 20 6 0 -4.854343 -0.472511 -2.097932 21 6 0 -3.096868 2.669157 1.361194 22 6 0 2.403929 -1.337260 2.362652 23 6 0 -5.718823 -0.889116 -1.102164 24 6 0 3.943526 -0.568798 0.499235 25 6 0 -2.663789 3.750851 -0.374682 26 6 0 5.124785 -0.631470 1.246887 27 6 0 4.001589 -0.099397 -0.817016 28 6 0 6.331160 -0.231413 0.700764 29 6 0 5.203495 0.302282 -1.374024 30 6 0 6.375516 0.238847 -0.615568 31 6 0 7.623625 0.653794 -1.186298 32 1 0 -1.536257 -2.013248 1.023956 33 1 0 -0.361774 1.030944 1.145418 34 1 0 -1.833105 0.415144 1.929613 35 1 0 -0.149344 -2.127084 -1.697831 36 1 0 -1.794996 -2.698908 -1.364957 37 1 0 -0.410396 -3.498069 -0.605506 38 1 0 -1.057071 1.212954 -1.357209 39 1 0 -2.820715 0.054932 -2.534196 40 1 0 -5.976183 -1.431063 0.972736 41 1 0 -5.223577 -0.318368 -3.104413 42 1 0 -3.498793 2.304265 2.295521 43 1 0 3.090134 -1.377334 3.194748 44 1 0 -2.690316 4.508159 -1.145168 45 1 0 5.109309 -1.002422 2.265058 46 1 0 3.088136 -0.052990 -1.396183 47 1 0 7.240847 -0.284359 1.287423 48 1 0 5.238905 0.666365 -2.394290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418371 0.000000 3 F 8.736909 4.677181 0.000000 4 O 4.622987 4.258287 6.295449 0.000000 5 N 5.099030 3.601381 6.180383 2.940010 0.000000 6 N 2.557117 5.303192 8.709004 3.123296 4.796538 7 N 5.967296 4.724495 6.518080 2.785932 1.353479 8 N 7.173507 4.964063 6.373027 4.796003 2.186446 9 N 9.345634 12.809412 15.783320 9.531484 11.050615 10 C 3.868980 2.879735 5.666296 1.408683 2.480408 11 C 2.834184 3.076941 6.358810 2.392085 3.841975 12 C 3.690570 2.945173 6.374912 2.407489 1.452471 13 C 5.022225 2.367089 4.131415 2.420077 2.912482 14 C 3.907939 4.087307 6.385862 2.815126 5.029790 15 C 1.746896 4.123144 7.829423 3.028932 4.310301 16 C 5.223397 1.354545 3.585055 3.732195 3.463186 17 C 6.261870 3.610971 3.609175 2.750568 3.657654 18 C 2.535234 6.229696 9.968969 4.401913 5.655177 19 C 6.521856 2.334552 2.343046 4.864189 4.499722 20 C 7.399059 4.104904 2.352469 4.138055 4.651060 21 C 5.973486 3.809986 6.091872 4.213354 1.340108 22 C 1.716325 5.985642 10.141339 5.146319 5.883901 23 C 7.483337 3.586166 1.342099 4.990895 4.980567 24 C 3.981786 7.608775 11.130587 5.192663 6.601056 25 C 7.102492 5.361092 6.591086 4.030277 2.090837 26 C 4.703736 8.695849 12.429782 6.560692 7.738159 27 C 4.972151 8.030296 11.073457 4.901421 6.656246 28 C 6.076731 9.967972 13.534374 7.479192 8.747857 29 C 6.288581 9.391079 12.294955 6.069385 7.803550 30 C 6.760714 10.283320 13.476246 7.270705 8.779765 31 C 8.190505 11.677477 14.741032 8.498254 10.016999 32 H 2.769432 2.322067 6.056598 3.303148 4.108975 33 H 3.306314 3.873854 7.430312 2.592177 2.073625 34 H 3.422785 2.290259 6.337828 3.353667 2.059835 35 H 4.374103 4.942299 6.945834 2.526396 5.194601 36 H 4.778692 3.909926 5.457420 3.102000 5.179643 37 H 3.806186 4.594413 7.069120 3.843759 5.940933 38 H 5.231913 4.595838 6.386745 0.976269 2.455747 39 H 6.478476 4.487168 4.492437 2.333659 3.858406 40 H 6.917364 2.572505 2.607740 5.834777 5.199344 41 H 8.356747 5.187743 2.591754 4.761158 5.447915 42 H 5.871268 3.444498 6.126830 4.887338 2.129250 43 H 2.452091 6.797677 11.099995 6.190441 6.710473 44 H 8.040095 6.361170 7.081347 4.626437 3.132087 45 H 4.433456 8.670134 12.662449 7.059249 7.995689 46 H 4.901144 7.411374 10.153516 3.967181 5.988039 47 H 6.775747 10.825393 14.525811 8.519291 9.659860 48 H 7.110799 9.867274 12.416804 6.218553 8.096258 6 7 8 9 10 6 N 0.000000 7 N 5.092260 0.000000 8 N 6.945317 2.249153 0.000000 9 N 7.609121 10.671579 12.634486 0.000000 10 C 3.222679 2.980405 4.501421 10.366594 0.000000 11 C 2.493101 4.459999 5.941090 10.043721 1.559607 12 C 3.563183 2.435496 3.608108 10.394982 1.545834 13 C 4.666790 3.413141 4.407264 11.812649 1.534897 14 C 3.026511 5.387574 7.028857 10.100029 2.552888 15 C 1.294517 4.905203 6.494707 8.864822 2.558654 16 C 5.507033 4.292267 4.675200 12.903326 2.568668 17 C 5.500499 3.693953 4.730522 12.216251 2.550080 18 C 1.380411 6.005194 7.747226 6.860137 4.439595 19 C 6.837232 5.210073 5.222387 14.203140 3.858649 20 C 6.832944 4.714557 5.268594 13.572151 3.841500 21 C 6.036075 2.196547 1.321440 12.223879 3.607309 22 C 2.310367 6.500189 7.948058 7.763149 4.817924 23 C 7.384954 5.359349 5.476735 14.482780 4.324198 24 C 2.458990 6.711965 8.585235 5.385813 5.546749 25 C 6.395222 1.319651 1.353658 11.697360 4.131034 26 C 3.742624 7.902024 9.663950 4.826413 6.835493 27 C 2.834574 6.490983 8.545542 4.827767 5.597656 28 C 4.877052 8.752368 10.580164 3.505779 7.931122 29 C 4.217800 7.497635 9.565607 3.506553 6.888421 30 C 5.070197 8.574411 10.537909 2.591238 7.957185 31 C 6.469858 9.705273 11.673386 1.157471 9.278176 32 H 3.325011 4.971845 6.096090 10.932754 2.140252 33 H 2.945674 2.742238 4.156819 9.416722 2.159443 34 H 4.039620 3.306865 3.916376 11.073600 2.190129 35 H 2.798147 5.295023 7.175980 9.317285 2.829917 36 H 4.062842 5.511597 6.989199 11.062872 2.770574 37 H 3.260446 6.391922 7.986036 10.147363 3.500278 38 H 3.785464 1.939519 4.073398 9.695363 1.941780 39 H 5.282696 3.548176 4.970700 11.524315 2.716197 40 H 7.563894 6.043584 5.772193 15.036545 4.718847 41 H 7.580647 5.292173 5.857724 13.992601 4.713445 42 H 6.381563 3.225858 2.149573 12.822365 4.016087 43 H 3.352710 7.361746 8.691627 7.729396 5.837475 44 H 7.104746 2.100431 2.149814 11.866707 4.965882 45 H 4.101666 8.325296 9.931886 5.627767 7.129826 46 H 2.454590 5.730999 7.872121 5.645830 4.810669 47 H 5.841966 9.708731 11.460664 3.487638 8.911795 48 H 4.846590 7.618733 9.748532 3.488778 7.210327 11 12 13 14 15 11 C 0.000000 12 C 2.545733 0.000000 13 C 2.526001 2.529331 0.000000 14 C 1.531716 3.904774 3.076612 0.000000 15 C 1.508131 2.907521 3.876721 2.488295 0.000000 16 C 3.151805 3.094384 1.391818 3.824093 4.481969 17 C 3.571210 3.638719 1.393812 3.636199 4.924339 18 C 3.676922 4.442543 5.911468 4.280976 2.220110 19 C 4.429527 4.394240 2.446949 4.843523 5.817067 20 C 4.741132 4.799505 2.435536 4.689479 6.172036 21 C 4.907011 2.534505 3.630523 6.129143 5.435053 22 C 3.915995 4.588406 6.198547 4.752754 2.437055 23 C 5.062647 5.077293 2.789322 5.182489 6.521417 24 C 4.943684 5.558168 7.046729 5.336306 3.586230 25 C 5.647439 3.482300 4.227672 6.576808 6.158554 26 C 6.168653 6.703891 8.341284 6.599231 4.727449 27 C 5.222106 5.788325 7.052831 5.391222 4.121564 28 C 7.359088 7.824794 9.442026 7.675943 5.974001 29 C 6.582653 7.053418 8.320783 6.661120 5.505386 30 C 7.540151 7.980462 9.436336 7.705861 6.302341 31 C 8.919177 9.304661 10.738831 9.017068 7.717797 32 H 1.092563 2.819763 2.630531 2.149962 2.108260 33 H 2.801358 1.090904 3.464558 4.149262 2.583697 34 H 2.762345 1.088448 2.830648 4.234340 3.119126 35 H 2.165342 4.181829 3.547683 1.089622 2.745560 36 H 2.173320 4.243827 2.708203 1.091583 3.443703 37 H 2.164192 4.701733 4.016627 1.092073 2.717110 38 H 3.225881 2.420765 2.733887 3.779404 3.761344 39 H 3.765815 3.876147 2.128362 3.650781 4.959181 40 H 5.136835 5.075832 3.422154 5.617480 6.451863 41 H 5.627034 5.708769 3.420837 5.398010 7.033615 42 H 5.097213 2.872585 3.944141 6.407786 5.614201 43 H 4.950019 5.468309 7.200755 5.791816 3.496142 44 H 6.495955 4.465849 5.023543 7.292695 6.999047 45 H 6.352314 6.890538 8.610642 6.896604 4.854720 46 H 4.570340 5.176482 6.203624 4.641814 3.714344 47 H 8.297346 8.732672 10.427188 8.645938 6.869526 48 H 7.045375 7.475009 8.565777 6.995805 6.135621 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633917 6.827195 0.000000 19 C 1.381727 2.781359 7.990875 0.000000 20 C 2.750581 1.389624 8.157985 2.421367 0.000000 21 C 3.761315 4.311791 6.813769 4.518915 4.992428 22 C 6.653807 7.303194 1.365160 8.001088 8.563124 23 C 2.360155 2.382209 8.643314 1.383971 1.382909 24 C 7.908647 7.807212 1.474508 9.259081 9.173715 25 C 4.884139 4.335531 7.259702 5.551454 5.060128 26 C 9.120221 9.163901 2.508779 10.483281 10.525971 27 C 8.101768 7.583596 2.482824 9.405756 8.955863 28 C 10.313145 10.156613 3.777567 11.669856 11.532836 29 C 9.420888 8.750755 3.760955 10.708380 10.113577 30 C 10.451554 9.975362 4.268924 11.775779 11.349588 31 C 11.800732 11.196514 5.702674 13.111058 12.561820 32 H 2.730415 3.848638 4.308675 3.954654 4.809339 33 H 4.129672 4.489666 3.622226 5.458314 5.741330 34 H 2.886332 4.123553 4.772484 4.158376 5.112428 35 H 4.556716 3.852293 4.095328 5.578547 5.003469 36 H 3.369240 3.012171 5.346931 4.151872 3.854049 37 H 4.537930 4.636040 4.297456 5.499025 5.579426 38 H 4.018622 2.901094 4.942094 5.074093 4.220040 39 H 3.346732 1.082511 6.629173 3.863815 2.145732 40 H 2.150210 3.863659 8.635695 1.082356 3.406808 41 H 3.833562 2.163834 8.932725 3.395047 1.083097 42 H 3.700717 4.809681 7.077926 4.386548 5.371260 43 H 7.573375 8.342515 2.208933 8.908990 9.588841 44 H 5.768291 4.883300 7.971528 6.331022 5.513424 45 H 9.244847 9.555297 2.738121 10.608354 10.889942 46 H 7.336994 6.622042 2.669555 8.597942 7.984449 47 H 11.245369 11.187112 4.651621 12.609936 12.561435 48 H 9.757185 8.830005 4.627899 10.991759 10.161620 21 22 23 24 25 21 C 0.000000 22 C 6.878449 0.000000 23 C 5.060048 8.842221 0.000000 24 C 7.797081 2.536378 9.799391 0.000000 25 C 2.090666 7.685287 5.602834 7.942274 0.000000 26 C 8.860179 3.024257 11.098119 1.399386 9.082736 27 C 7.924493 3.767640 9.756607 1.398652 7.710210 28 C 9.886212 4.405442 12.201853 2.419760 9.895662 29 C 9.054255 4.948577 10.990466 2.419794 8.647859 30 C 9.976976 5.208398 12.156566 2.794576 9.700579 31 C 11.201803 6.618502 13.431625 4.228343 10.774107 32 H 4.947136 4.215937 4.824719 5.691202 6.037578 33 H 3.195472 3.839161 6.118515 4.638139 3.873999 34 H 2.645897 4.605529 5.098193 6.031881 4.138448 35 H 6.406984 4.861126 5.736416 4.899688 6.528650 36 H 6.159780 5.777553 4.329067 6.398689 6.582919 37 H 7.008545 4.625957 5.935714 5.362622 7.594596 38 H 3.697433 5.685022 5.120124 5.623788 3.160351 39 H 4.699414 7.294807 3.367636 7.439469 4.283450 40 H 5.025251 8.495112 2.159896 9.968366 6.296008 41 H 5.778394 9.439586 2.140099 9.853161 5.528334 42 H 1.080582 6.935945 5.164348 8.177362 3.149576 43 H 7.616758 1.079291 9.813233 2.940714 8.493924 44 H 3.135134 8.510291 6.189045 8.513955 1.080680 45 H 9.035420 2.727769 11.340170 2.159910 9.485931 46 H 7.298458 4.030674 8.851445 2.142513 6.971177 47 H 10.751607 5.065619 13.192001 3.402128 10.823462 48 H 9.359484 5.888981 11.142751 3.402370 8.720404 26 27 28 29 30 26 C 0.000000 27 C 2.409225 0.000000 28 C 1.383343 2.783520 0.000000 29 C 2.783390 1.384262 2.420992 0.000000 30 C 2.406350 2.406350 1.398514 1.397467 0.000000 31 C 3.717054 3.717904 2.452562 2.452719 1.433768 32 H 6.806503 6.141640 8.073143 7.519058 8.387855 33 H 5.733781 4.916072 6.825440 6.152297 7.008536 34 H 7.069211 6.469342 8.281506 7.774348 8.595958 35 H 6.222914 4.702935 7.165456 5.887237 7.024437 36 H 7.679805 6.376371 8.740146 7.614861 8.714887 37 H 6.502844 5.573269 7.604339 6.822687 7.746822 38 H 6.956907 5.253962 7.804320 6.326475 7.532746 39 H 8.826024 7.036786 9.711013 8.111419 9.396043 40 H 11.133103 10.224113 12.368663 11.554088 12.564862 41 H 11.230335 9.507041 12.165479 10.587883 11.876186 42 H 9.169747 8.468838 10.276229 9.654186 10.499636 43 H 2.913809 4.307915 4.247039 5.306702 5.284343 44 H 9.654715 8.131351 10.356546 8.947292 10.034781 45 H 1.083752 3.397305 2.129411 3.867046 3.382608 46 H 3.386502 1.082582 3.866035 2.145099 3.391371 47 H 2.144726 3.867256 1.083745 3.402683 2.154975 48 H 3.867242 2.145957 3.402702 1.083860 2.153719 31 32 33 34 35 31 C 0.000000 32 H 9.792945 0.000000 33 H 8.327409 3.265159 0.000000 34 H 9.959699 2.608720 1.777354 0.000000 35 H 8.271275 3.056895 4.254683 4.738810 0.000000 36 H 9.999148 2.498796 4.718888 4.533538 1.773685 37 H 9.062052 2.475358 4.855930 4.874850 1.772265 38 H 8.700365 4.038309 2.603787 3.470148 3.477908 39 H 10.547971 4.311339 4.531947 4.585926 3.549214 40 H 13.927054 4.478226 6.132934 4.635643 6.447357 41 H 13.025930 5.788988 6.596881 6.113490 5.567563 42 H 11.770951 4.910127 3.575608 2.545031 6.841237 43 H 6.623563 5.149779 4.681370 5.389975 5.915546 44 H 11.010686 6.968910 4.770736 5.190555 7.126600 45 H 4.580032 6.835616 5.943141 7.093598 6.680029 46 H 4.595025 5.575365 4.420015 5.958078 3.856700 47 H 2.673190 8.949638 7.716867 9.123504 8.180605 48 H 2.673255 8.047828 6.635515 8.292923 6.109144 36 37 38 39 40 36 H 0.000000 37 H 1.769899 0.000000 38 H 3.980861 4.814248 0.000000 39 H 3.162728 4.706729 2.415937 0.000000 40 H 4.955255 6.143398 6.051208 4.946082 0.000000 41 H 4.521929 6.286632 4.770476 2.497648 4.292744 42 H 6.429134 7.184792 4.527185 5.370797 4.673318 43 H 6.811899 5.585084 6.680510 8.355257 9.334791 44 H 7.265791 8.342000 3.683861 4.666652 7.110330 45 H 7.982763 6.703397 7.486852 9.329315 11.168794 46 H 5.553993 4.973276 4.334383 6.018408 9.469569 47 H 9.721709 8.511911 8.836938 10.768236 13.270412 48 H 7.865135 7.242711 6.404187 8.083990 11.895976 41 42 43 44 45 41 H 0.000000 42 H 6.245989 0.000000 43 H 10.484209 7.601101 0.000000 44 H 5.792358 4.165228 9.321347 0.000000 45 H 11.664806 9.221417 2.254318 10.140528 0.000000 46 H 8.489585 7.910308 4.778132 7.365976 4.288502 47 H 13.215568 11.093111 4.696903 11.292198 2.452517 48 H 10.532687 10.051090 6.327027 8.899002 4.950876 46 47 48 46 H 0.000000 47 H 4.949776 0.000000 48 H 2.477800 4.297285 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746782 0.0627171 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3046179803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000010 -0.000051 -0.000055 Rot= 1.000000 -0.000010 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3314 2886. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576277 A.U. after 6 cycles NFock= 6 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 -0.000001570 -0.000003007 -0.000011233 2 9 0.000002801 -0.000003903 -0.000001575 3 9 -0.000015837 -0.000000580 -0.000003813 4 8 0.000001172 -0.000004511 -0.000005663 5 7 -0.000010910 0.000025138 0.000019513 6 7 -0.000004739 0.000002834 0.000009190 7 7 -0.000001506 -0.000001221 0.000000459 8 7 -0.000005570 -0.000003016 -0.000000678 9 7 -0.000013507 0.000012419 0.000013768 10 6 0.000003071 -0.000017432 0.000011741 11 6 0.000000005 0.000018299 -0.000008666 12 6 0.000002092 -0.000008166 -0.000013717 13 6 -0.000002569 -0.000002040 -0.000002903 14 6 -0.000002208 0.000004051 0.000002862 15 6 0.000001710 0.000000297 -0.000002332 16 6 0.000016234 0.000000184 0.000002674 17 6 0.000003467 0.000002608 0.000002023 18 6 0.000008945 0.000001545 -0.000001212 19 6 -0.000024903 -0.000000813 -0.000017510 20 6 -0.000007145 -0.000000212 -0.000001506 21 6 0.000010578 -0.000009209 -0.000009209 22 6 -0.000001969 -0.000004235 -0.000003748 23 6 0.000025021 0.000002237 0.000018760 24 6 -0.000001313 -0.000004243 -0.000005779 25 6 0.000009511 -0.000003533 0.000014722 26 6 -0.000003933 0.000003918 -0.000011438 27 6 -0.000001460 -0.000007991 0.000012543 28 6 -0.000009408 0.000002223 -0.000012509 29 6 0.000007112 0.000003567 0.000003338 30 6 -0.000002913 0.000010228 0.000014677 31 6 0.000022103 -0.000018559 -0.000029762 32 1 -0.000002248 -0.000006734 0.000003514 33 1 0.000001717 -0.000000366 0.000002393 34 1 0.000000002 -0.000002586 0.000003908 35 1 -0.000001137 0.000001802 -0.000001668 36 1 -0.000004076 0.000000204 -0.000005264 37 1 0.000002611 -0.000002235 -0.000005867 38 1 0.000001376 0.000006300 0.000001094 39 1 -0.000000878 0.000003331 0.000001789 40 1 0.000004004 -0.000000847 0.000000997 41 1 0.000001446 0.000003578 0.000002950 42 1 -0.000001685 0.000000545 0.000006872 43 1 0.000000335 -0.000003932 -0.000001661 44 1 -0.000002900 0.000002218 0.000007651 45 1 0.000001093 -0.000003057 0.000003900 46 1 -0.000002672 0.000002327 -0.000003080 47 1 0.000000498 -0.000000641 -0.000001206 48 1 0.000000154 0.000003217 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029762 RMS 0.000008232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028784 RMS 0.000004341 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.73D-08 DEPred=-4.68D-08 R= 5.83D-01 Trust test= 5.83D-01 RLast= 2.32D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00174 0.00322 0.00421 0.00632 0.00700 Eigenvalues --- 0.00774 0.01022 0.01267 0.01515 0.01526 Eigenvalues --- 0.01705 0.01722 0.01814 0.02018 0.02108 Eigenvalues --- 0.02120 0.02173 0.02179 0.02199 0.02210 Eigenvalues --- 0.02211 0.02219 0.02229 0.02236 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02318 Eigenvalues --- 0.02427 0.02489 0.02524 0.02742 0.02954 Eigenvalues --- 0.03185 0.03872 0.04826 0.04930 0.05379 Eigenvalues --- 0.05593 0.05683 0.05835 0.05904 0.06055 Eigenvalues --- 0.06859 0.08055 0.08458 0.09355 0.12774 Eigenvalues --- 0.14844 0.15619 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16009 Eigenvalues --- 0.16033 0.16074 0.16096 0.16190 0.17102 Eigenvalues --- 0.17736 0.19046 0.19639 0.21974 0.22279 Eigenvalues --- 0.22715 0.22783 0.23499 0.23861 0.24089 Eigenvalues --- 0.24357 0.24613 0.24788 0.24944 0.24988 Eigenvalues --- 0.25013 0.25380 0.25743 0.25884 0.26580 Eigenvalues --- 0.27595 0.27966 0.28908 0.29374 0.30891 Eigenvalues --- 0.31398 0.32626 0.32976 0.34072 0.34570 Eigenvalues --- 0.34652 0.34726 0.34802 0.34956 0.35241 Eigenvalues --- 0.35386 0.35519 0.35528 0.35559 0.35630 Eigenvalues --- 0.35692 0.35711 0.35816 0.35951 0.36139 Eigenvalues --- 0.36259 0.40522 0.41793 0.42168 0.42668 Eigenvalues --- 0.43119 0.43470 0.44920 0.45942 0.46360 Eigenvalues --- 0.46823 0.47120 0.47530 0.47987 0.48079 Eigenvalues --- 0.48494 0.48742 0.49610 0.50731 0.52313 Eigenvalues --- 0.52824 0.53343 0.55778 0.56485 0.61481 Eigenvalues --- 0.62955 0.66600 1.30472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.52086806D-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: 1.26156 0.12607 -0.50406 0.03102 0.08540 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039669 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30116 -0.00001 0.00008 -0.00005 0.00003 3.30119 R2 3.24338 -0.00000 -0.00002 0.00001 -0.00001 3.24337 R3 2.55972 -0.00000 0.00001 -0.00000 0.00001 2.55973 R4 2.53620 0.00002 -0.00002 0.00003 0.00001 2.53621 R5 2.66203 0.00001 -0.00004 0.00002 -0.00002 2.66201 R6 1.84488 0.00000 -0.00002 0.00002 -0.00000 1.84488 R7 2.55770 -0.00000 -0.00002 0.00000 -0.00002 2.55769 R8 2.74477 0.00001 -0.00003 0.00004 0.00002 2.74479 R9 2.53244 -0.00001 0.00001 -0.00002 -0.00000 2.53243 R10 2.44628 -0.00001 -0.00001 -0.00000 -0.00001 2.44627 R11 2.60860 0.00000 0.00004 -0.00001 0.00003 2.60862 R12 2.49378 -0.00000 -0.00001 -0.00000 -0.00001 2.49376 R13 2.49716 -0.00000 0.00000 -0.00001 -0.00000 2.49716 R14 2.55804 -0.00001 0.00004 -0.00002 0.00002 2.55806 R15 2.18730 -0.00001 0.00001 -0.00001 -0.00000 2.18730 R16 2.94723 -0.00002 0.00002 -0.00005 -0.00003 2.94720 R17 2.92120 0.00000 -0.00003 0.00004 0.00001 2.92121 R18 2.90053 -0.00000 -0.00001 0.00001 0.00000 2.90054 R19 2.89452 -0.00000 -0.00001 0.00000 -0.00001 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00001 -0.00001 2.84994 R21 2.06465 0.00001 -0.00001 0.00001 0.00000 2.06465 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05687 0.00000 -0.00001 0.00001 0.00000 2.05687 R24 2.63016 -0.00000 -0.00003 0.00001 -0.00002 2.63013 R25 2.63392 -0.00000 0.00003 -0.00001 0.00002 2.63394 R26 2.05909 -0.00000 0.00001 -0.00000 0.00000 2.05909 R27 2.06279 0.00000 -0.00000 0.00001 0.00001 2.06280 R28 2.06372 0.00000 0.00000 0.00001 0.00001 2.06372 R29 2.61109 0.00001 0.00001 0.00002 0.00003 2.61111 R30 2.62601 0.00000 -0.00002 0.00001 -0.00001 2.62600 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04564 R32 2.57978 -0.00000 -0.00001 0.00000 -0.00001 2.57977 R33 2.78642 -0.00000 -0.00001 -0.00000 -0.00001 2.78640 R34 2.61533 -0.00001 -0.00001 -0.00002 -0.00003 2.61530 R35 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00002 -0.00001 0.00002 2.61333 R37 2.04676 -0.00000 0.00000 -0.00001 -0.00000 2.04675 R38 2.04200 0.00000 -0.00000 0.00001 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00001 0.00001 -0.00001 -0.00001 2.64445 R41 2.64307 -0.00001 -0.00000 -0.00001 -0.00001 2.64306 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61414 0.00000 0.00002 -0.00001 0.00001 2.61415 R44 2.04799 0.00001 -0.00001 0.00002 0.00000 2.04800 R45 2.61588 0.00001 -0.00000 0.00001 0.00001 2.61588 R46 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 R47 2.64281 -0.00001 -0.00001 -0.00001 -0.00002 2.64279 R48 2.04798 0.00000 -0.00001 0.00000 -0.00000 2.04798 R49 2.64083 -0.00001 0.00001 -0.00001 -0.00000 2.64083 R50 2.04820 -0.00000 -0.00001 0.00000 -0.00001 2.04819 R51 2.70943 0.00001 -0.00001 0.00002 0.00001 2.70944 A1 1.56109 0.00000 -0.00002 0.00001 -0.00000 1.56109 A2 1.87849 0.00000 0.00003 0.00001 0.00004 1.87852 A3 2.10151 -0.00001 -0.00002 -0.00001 -0.00003 2.10148 A4 1.90708 0.00000 0.00001 0.00000 0.00001 1.90709 A5 2.27425 0.00001 0.00001 0.00000 0.00001 2.27426 A6 1.95741 0.00000 -0.00000 0.00002 0.00001 1.95743 A7 1.79615 -0.00000 0.00001 -0.00002 -0.00001 1.79614 A8 1.79411 -0.00000 0.00000 -0.00002 -0.00002 1.79409 A9 1.87242 -0.00000 0.00005 -0.00007 -0.00001 1.87240 A10 1.90341 0.00000 -0.00002 0.00003 0.00002 1.90342 A11 1.92910 0.00000 -0.00004 0.00005 0.00001 1.92910 A12 1.92199 -0.00000 -0.00001 -0.00000 -0.00002 1.92197 A13 1.90986 -0.00000 0.00002 -0.00002 -0.00000 1.90986 A14 1.92637 0.00000 0.00000 0.00001 0.00001 1.92638 A15 1.94327 -0.00000 0.00003 -0.00003 0.00001 1.94327 A16 1.97264 -0.00000 0.00000 -0.00001 -0.00001 1.97263 A17 1.85471 0.00000 -0.00003 0.00004 0.00001 1.85472 A18 1.91776 0.00001 -0.00004 0.00004 0.00001 1.91776 A19 1.90014 -0.00000 -0.00000 -0.00001 -0.00002 1.90012 A20 1.87167 -0.00000 0.00004 -0.00004 -0.00000 1.87166 A21 1.94780 0.00002 -0.00009 0.00013 0.00005 1.94785 A22 1.89190 -0.00001 -0.00002 -0.00001 -0.00003 1.89186 A23 1.87548 -0.00000 0.00006 -0.00006 0.00000 1.87548 A24 1.89786 -0.00000 0.00001 0.00001 0.00002 1.89788 A25 1.94254 -0.00001 0.00003 -0.00006 -0.00002 1.94252 A26 1.90733 0.00000 -0.00000 -0.00002 -0.00002 1.90731 A27 2.14062 -0.00001 0.00007 -0.00004 0.00002 2.14064 A28 2.11201 0.00001 -0.00004 0.00004 -0.00001 2.11200 A29 2.03055 0.00000 -0.00002 0.00001 -0.00002 2.03053 A30 1.92421 -0.00000 0.00002 -0.00002 0.00001 1.92422 A31 1.93323 0.00000 0.00001 0.00000 0.00001 1.93324 A32 1.92009 0.00000 -0.00001 0.00003 0.00001 1.92011 A33 1.89915 -0.00000 0.00000 -0.00001 -0.00001 1.89914 A34 1.89629 -0.00000 -0.00002 -0.00000 -0.00002 1.89626 A35 1.89008 -0.00000 -0.00001 0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00001 -0.00001 -0.00001 1.98286 A37 2.11024 -0.00001 -0.00001 -0.00001 -0.00003 2.11021 A38 2.18973 0.00001 0.00002 0.00002 0.00004 2.18977 A39 2.07790 -0.00000 0.00000 -0.00001 -0.00000 2.07790 A40 2.04407 0.00000 -0.00003 0.00001 -0.00002 2.04405 A41 2.16122 -0.00000 0.00002 -0.00000 0.00002 2.16123 A42 2.13091 -0.00000 0.00001 -0.00001 0.00000 2.13092 A43 2.05900 0.00000 0.00001 -0.00000 0.00001 2.05901 A44 2.09324 0.00000 -0.00002 0.00001 -0.00001 2.09323 A45 2.00005 -0.00000 -0.00001 -0.00001 -0.00002 2.00003 A46 2.07507 -0.00000 -0.00001 0.00000 -0.00001 2.07507 A47 2.20806 0.00001 0.00001 0.00001 0.00002 2.20808 A48 2.04482 -0.00000 0.00000 -0.00001 -0.00001 2.04481 A49 2.11272 -0.00000 -0.00000 -0.00001 -0.00002 2.11271 A50 2.12564 0.00000 0.00000 0.00002 0.00002 2.12567 A51 2.06747 0.00000 0.00001 -0.00000 0.00001 2.06748 A52 2.12260 -0.00000 0.00000 -0.00001 -0.00001 2.12260 A53 2.09311 0.00000 -0.00001 0.00001 -0.00000 2.09311 A54 1.92802 0.00000 -0.00001 0.00001 -0.00000 1.92802 A55 2.14379 0.00000 -0.00005 0.00003 -0.00002 2.14377 A56 2.21137 -0.00000 0.00006 -0.00005 0.00002 2.21138 A57 1.92332 -0.00000 0.00003 -0.00001 0.00002 1.92334 A58 2.10996 -0.00000 -0.00004 0.00001 -0.00003 2.10993 A59 2.24989 0.00000 0.00001 0.00000 0.00001 2.24989 A60 2.06842 -0.00000 0.00002 -0.00001 0.00001 2.06844 A61 2.08337 -0.00000 -0.00000 -0.00001 -0.00001 2.08336 A62 2.13139 0.00000 -0.00002 0.00001 -0.00000 2.13139 A63 2.12207 0.00000 0.00001 0.00000 0.00002 2.12209 A64 2.08649 0.00000 -0.00001 0.00001 0.00000 2.08649 A65 2.07463 -0.00000 -0.00001 -0.00001 -0.00002 2.07461 A66 1.99940 0.00000 -0.00001 0.00003 0.00001 1.99941 A67 2.12559 0.00000 0.00001 -0.00000 0.00001 2.12560 A68 2.15820 -0.00000 0.00000 -0.00003 -0.00002 2.15817 A69 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A70 2.10043 -0.00000 0.00001 -0.00000 0.00001 2.10044 A71 2.07412 -0.00000 -0.00001 -0.00000 -0.00002 2.07410 A72 2.10844 0.00000 0.00002 0.00000 0.00002 2.10845 A73 2.07468 0.00000 -0.00001 0.00001 -0.00000 2.07467 A74 2.10007 -0.00000 -0.00001 -0.00001 -0.00001 2.10006 A75 2.09035 0.00001 -0.00001 0.00002 0.00001 2.09036 A76 2.09922 -0.00000 -0.00000 -0.00001 -0.00001 2.09921 A77 2.09361 -0.00000 0.00001 -0.00001 0.00000 2.09361 A78 2.09051 0.00000 -0.00002 0.00002 -0.00000 2.09051 A79 2.09973 -0.00000 0.00001 -0.00001 0.00001 2.09974 A80 2.09294 -0.00000 0.00000 -0.00001 -0.00000 2.09294 A81 2.09383 -0.00001 0.00002 -0.00003 -0.00001 2.09381 A82 2.09393 0.00001 -0.00001 0.00002 0.00001 2.09394 A83 2.09543 0.00000 -0.00001 0.00001 0.00000 2.09543 A84 3.14130 -0.00001 -0.00040 0.00031 -0.00008 3.14121 A85 3.14158 -0.00003 -0.00014 -0.00045 -0.00058 3.14100 D1 0.00655 0.00000 -0.00003 0.00004 0.00000 0.00656 D2 3.12128 0.00000 -0.00005 0.00010 0.00005 3.12133 D3 -0.00448 -0.00000 0.00005 -0.00008 -0.00004 -0.00452 D4 3.13138 0.00000 0.00003 -0.00001 0.00002 3.13141 D5 -2.81439 0.00000 0.00033 -0.00000 0.00033 -2.81406 D6 -0.73306 -0.00000 0.00034 -0.00003 0.00031 -0.73275 D7 1.38769 0.00000 0.00030 0.00004 0.00034 1.38802 D8 3.11557 0.00000 0.00004 0.00003 0.00006 3.11563 D9 -0.00021 0.00000 -0.00005 0.00004 -0.00002 -0.00023 D10 -0.97920 -0.00000 -0.00005 -0.00020 -0.00025 -0.97946 D11 1.11039 0.00000 -0.00010 -0.00012 -0.00021 1.11017 D12 -3.11339 -0.00000 -0.00008 -0.00018 -0.00026 -3.11364 D13 2.13044 -0.00000 0.00006 -0.00022 -0.00016 2.13028 D14 -2.06316 0.00000 0.00001 -0.00013 -0.00012 -2.06327 D15 -0.00374 -0.00000 0.00003 -0.00019 -0.00016 -0.00390 D16 -0.00429 0.00000 -0.00005 0.00018 0.00013 -0.00416 D17 -3.14048 0.00000 -0.00004 0.00003 -0.00002 -3.14049 D18 -3.11669 0.00000 -0.00015 0.00019 0.00004 -3.11665 D19 0.03031 0.00000 -0.00014 0.00004 -0.00011 0.03020 D20 -0.00665 0.00000 0.00001 0.00002 0.00003 -0.00663 D21 -3.11994 -0.00000 0.00003 -0.00005 -0.00002 -3.11996 D22 0.00313 -0.00000 0.00003 -0.00009 -0.00006 0.00307 D23 -3.13365 -0.00000 -0.00001 -0.00004 -0.00005 -3.13370 D24 0.00467 -0.00000 0.00014 -0.00024 -0.00010 0.00457 D25 -3.14020 0.00000 -0.00002 0.00008 0.00005 -3.14015 D26 0.00664 -0.00000 0.00013 -0.00031 -0.00018 0.00646 D27 -3.14062 -0.00000 0.00012 -0.00014 -0.00002 -3.14064 D28 -0.00716 0.00000 -0.00017 0.00035 0.00018 -0.00699 D29 3.13778 -0.00000 -0.00000 0.00002 0.00002 3.13780 D30 -0.91233 -0.00000 -0.00002 0.00005 0.00004 -0.91229 D31 1.25613 0.00000 -0.00004 0.00008 0.00004 1.25617 D32 -2.97890 0.00000 -0.00002 0.00006 0.00004 -2.97886 D33 -2.98168 -0.00000 -0.00002 0.00006 0.00003 -2.98165 D34 -0.81322 0.00000 -0.00005 0.00009 0.00004 -0.81319 D35 1.23493 0.00000 -0.00002 0.00006 0.00004 1.23497 D36 1.18110 -0.00000 -0.00003 0.00007 0.00004 1.18113 D37 -2.93363 0.00000 -0.00005 0.00010 0.00004 -2.93359 D38 -0.88548 0.00000 -0.00003 0.00007 0.00004 -0.88544 D39 1.16880 -0.00000 -0.00010 -0.00007 -0.00017 1.16863 D40 -0.91727 -0.00000 -0.00003 -0.00014 -0.00018 -0.91744 D41 -3.01922 0.00000 -0.00006 -0.00009 -0.00015 -3.01937 D42 -3.06414 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-0.00021 1.01717 D60 -3.11866 0.00000 -0.00017 -0.00002 -0.00019 -3.11885 D61 1.06146 0.00000 -0.00019 0.00000 -0.00019 1.06127 D62 -1.02761 -0.00000 -0.00018 -0.00002 -0.00020 -1.02781 D63 1.94417 0.00000 0.00005 0.00005 0.00009 1.94426 D64 -1.22765 0.00000 0.00002 0.00012 0.00014 -1.22751 D65 -2.15667 -0.00000 0.00006 0.00004 0.00010 -2.15657 D66 0.95469 0.00000 0.00004 0.00011 0.00015 0.95484 D67 -0.09399 -0.00000 0.00006 0.00002 0.00008 -0.09391 D68 3.01737 0.00000 0.00003 0.00010 0.00013 3.01750 D69 -0.00032 -0.00000 0.00003 -0.00002 0.00001 -0.00031 D70 -3.14100 -0.00000 0.00005 -0.00006 -0.00001 -3.14100 D71 3.13662 -0.00000 0.00000 0.00001 0.00001 3.13664 D72 -0.00406 -0.00000 0.00002 -0.00002 -0.00000 -0.00406 D73 3.14050 0.00000 -0.00004 0.00004 -0.00000 3.14050 D74 0.00718 -0.00000 -0.00004 0.00003 -0.00001 0.00717 D75 0.00348 0.00000 -0.00001 0.00000 -0.00001 0.00347 D76 -3.12985 -0.00000 -0.00001 -0.00000 -0.00002 -3.12986 D77 -3.13908 0.00000 0.00001 -0.00002 -0.00001 -3.13909 D78 0.00267 0.00000 0.00002 -0.00002 -0.00000 0.00266 D79 0.00161 0.00000 -0.00001 0.00002 0.00001 0.00162 D80 -3.13982 0.00000 -0.00000 0.00002 0.00001 -3.13981 D81 -0.00058 0.00000 -0.00001 0.00002 0.00001 -0.00058 D82 -3.14093 -0.00000 0.00000 -0.00001 -0.00001 -3.14093 D83 3.13258 0.00000 -0.00001 0.00003 0.00002 3.13260 D84 -0.00776 0.00000 0.00001 -0.00000 0.00001 -0.00775 D85 0.00186 0.00000 -0.00005 0.00011 0.00006 0.00192 D86 -3.13342 -0.00000 -0.00004 0.00003 -0.00000 -3.13342 D87 3.13820 0.00000 -0.00000 0.00006 0.00005 3.13826 D88 0.00293 -0.00000 0.00001 -0.00002 -0.00001 0.00292 D89 -3.02857 -0.00000 -0.00024 -0.00027 -0.00051 -3.02908 D90 0.11369 -0.00000 -0.00027 -0.00022 -0.00049 0.11320 D91 0.11847 -0.00000 -0.00030 -0.00021 -0.00051 0.11797 D92 -3.02246 -0.00000 -0.00032 -0.00016 -0.00048 -3.02293 D93 -3.14148 0.00000 -0.00000 0.00001 0.00000 -3.14148 D94 0.00159 0.00000 -0.00001 0.00001 -0.00001 0.00159 D95 -0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00005 D96 -3.14016 0.00000 -0.00002 0.00001 -0.00001 -3.14017 D97 3.14100 -0.00000 0.00001 -0.00003 -0.00001 3.14099 D98 -0.00208 -0.00000 0.00002 -0.00002 -0.00000 -0.00209 D99 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D100 3.13828 -0.00000 0.00001 0.00000 0.00001 3.13829 D101 -3.13566 0.00000 -0.00004 0.00002 -0.00002 -3.13568 D102 0.01342 -0.00000 -0.00006 0.00001 -0.00005 0.01337 D103 0.00527 -0.00000 -0.00002 -0.00003 -0.00004 0.00522 D104 -3.12883 -0.00000 -0.00004 -0.00004 -0.00008 -3.12891 D105 3.13680 -0.00000 0.00004 -0.00003 0.00001 3.13681 D106 -0.00302 -0.00000 0.00004 -0.00003 0.00001 -0.00301 D107 -0.00414 0.00000 0.00002 0.00002 0.00004 -0.00411 D108 3.13922 0.00000 0.00002 0.00002 0.00004 3.13926 D109 -0.00288 -0.00000 0.00000 0.00001 0.00001 -0.00287 D110 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D111 3.13133 0.00000 0.00002 0.00002 0.00005 3.13138 D112 -0.00656 0.00000 0.00002 0.00001 0.00003 -0.00653 D113 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D114 -3.13971 -0.00000 -0.00001 -0.00000 -0.00001 -3.13972 D115 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D116 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 D117 -0.00070 0.00000 0.00002 0.00001 0.00002 -0.00068 D118 -3.14087 0.00000 0.00002 0.00000 0.00003 -3.14085 D119 3.13721 0.00000 0.00002 0.00002 0.00004 3.13724 D120 -0.00297 0.00000 0.00002 0.00002 0.00004 -0.00293 D121 0.00181 -0.00000 -0.00002 -0.00001 -0.00003 0.00178 D122 -3.14121 -0.00000 -0.00002 -0.00001 -0.00003 -3.14124 D123 -3.14101 -0.00000 -0.00001 -0.00001 -0.00002 -3.14103 D124 -0.00084 -0.00000 -0.00001 -0.00001 -0.00002 -0.00086 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002266 0.000006 NO RMS Displacement 0.000397 0.000004 NO Predicted change in Energy=-2.228688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748059 -1.741090 2.565630 2 9 0 -3.544479 -1.095733 1.742172 3 9 0 -7.011813 -1.096100 -1.396884 4 8 0 -0.865066 0.258929 -1.277560 5 7 0 -2.115977 2.041493 0.697587 6 7 0 1.541398 -1.027698 0.241725 7 7 0 -1.825423 2.732731 -0.429200 8 7 0 -3.466364 3.760996 0.714796 9 7 0 8.631196 0.989371 -1.646500 10 6 0 -1.554556 -0.222075 -0.147251 11 6 0 -0.891148 -1.573605 0.259662 12 6 0 -1.418975 0.803850 1.001104 13 6 0 -3.034069 -0.459359 -0.479896 14 6 0 -0.807407 -2.534084 -0.930552 15 6 0 0.474775 -1.398648 0.874549 16 6 0 -3.958875 -0.882317 0.470348 17 6 0 -3.520111 -0.263063 -1.771394 18 6 0 2.647325 -0.983840 1.066694 19 6 0 -5.295217 -1.103973 0.197827 20 6 0 -4.854550 -0.472313 -2.097775 21 6 0 -3.096604 2.669272 1.361026 22 6 0 2.403828 -1.337423 2.362585 23 6 0 -5.718960 -0.889133 -1.102026 24 6 0 3.943422 -0.568774 0.499237 25 6 0 -2.662887 3.751127 -0.374582 26 6 0 5.124599 -0.630902 1.247055 27 6 0 4.001560 -0.099814 -0.817162 28 6 0 6.330963 -0.230794 0.700930 29 6 0 5.203450 0.301920 -1.374173 30 6 0 6.375396 0.238985 -0.615561 31 6 0 7.623500 0.653953 -1.186306 32 1 0 -1.536331 -2.013381 1.023884 33 1 0 -0.361715 1.030642 1.145470 34 1 0 -1.833191 0.415059 1.929536 35 1 0 -0.149627 -2.127128 -1.698011 36 1 0 -1.795154 -2.699177 -1.364907 37 1 0 -0.410326 -3.498135 -0.605647 38 1 0 -1.056876 1.212855 -1.357151 39 1 0 -2.820984 0.055274 -2.534093 40 1 0 -5.976147 -1.431483 0.972788 41 1 0 -5.223857 -0.317966 -3.104197 42 1 0 -3.498825 2.304290 2.295192 43 1 0 3.090016 -1.377561 3.194694 44 1 0 -2.689117 4.508541 -1.144972 45 1 0 5.109085 -1.001439 2.265380 46 1 0 3.088168 -0.053786 -1.396461 47 1 0 7.240579 -0.283327 1.287733 48 1 0 5.238910 0.665647 -2.394561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418196 0.000000 3 F 8.736885 4.677187 0.000000 4 O 4.623025 4.258303 6.295462 0.000000 5 N 5.099042 3.601939 6.180656 2.939986 0.000000 6 N 2.557118 5.303029 8.709026 3.123252 4.796263 7 N 5.967151 4.725162 6.518819 2.785982 1.353471 8 N 7.173556 4.964819 6.373444 4.795905 2.186443 9 N 9.345657 12.809287 15.783385 9.531457 11.050043 10 C 3.869001 2.879756 5.666317 1.408673 2.480460 11 C 2.834173 3.076746 6.358829 2.392052 3.841994 12 C 3.690596 2.945398 6.374951 2.407501 1.452479 13 C 5.022207 2.367083 4.131435 2.420078 2.912665 14 C 3.907890 4.087038 6.385916 2.815078 5.029822 15 C 1.746913 4.122976 7.829428 3.028912 4.310206 16 C 5.223306 1.354550 3.585065 3.732195 3.463607 17 C 6.261918 3.610967 3.609182 2.750565 3.657655 18 C 2.535241 6.229545 9.968990 4.401919 5.654903 19 C 6.521779 2.334556 2.343046 4.864206 4.500142 20 C 7.399080 4.104892 2.352476 4.138049 4.651135 21 C 5.973592 3.810659 6.092040 4.213270 1.340106 22 C 1.716317 5.985456 10.141309 5.146326 5.883701 23 C 7.483306 3.586156 1.342105 4.990906 4.980829 24 C 3.981790 7.608629 11.130612 5.192654 6.600694 25 C 7.102383 5.361894 6.591955 4.030257 2.090815 26 C 4.703749 8.695639 12.429776 6.560608 7.737542 27 C 4.972156 8.030240 11.073529 4.901501 6.656119 28 C 6.076752 9.967781 13.534373 7.479110 8.747234 29 C 6.288597 9.391023 12.295025 6.069438 7.803353 30 C 6.760740 10.283205 13.476286 7.270690 8.779341 31 C 8.190539 11.677377 14.741079 8.498243 10.016573 32 H 2.769397 2.321783 6.056602 3.303124 4.109070 33 H 3.306199 3.873953 7.430370 2.592292 2.073610 34 H 3.422930 2.290438 6.337728 3.353671 2.059843 35 H 4.374186 4.942030 6.945739 2.526243 5.194500 36 H 4.778597 3.909619 5.457510 3.102109 5.179842 37 H 3.806057 4.594204 7.069332 3.843669 5.940972 38 H 5.231806 4.596037 6.387028 0.976268 2.455664 39 H 6.478594 4.487172 4.492433 2.333659 3.858220 40 H 6.917221 2.572486 2.607764 5.834783 5.199827 41 H 8.356794 5.187729 2.591756 4.761142 5.447892 42 H 5.871479 3.445007 6.126595 4.887202 2.129242 43 H 2.452068 6.797483 11.099944 6.190463 6.710278 44 H 8.039941 6.362007 7.082455 4.626440 3.132067 45 H 4.433484 8.669880 12.662437 7.059139 7.994932 46 H 4.901150 7.411389 10.153622 3.967366 5.988185 47 H 6.775759 10.825156 14.525786 8.519170 9.659100 48 H 7.110810 9.867266 12.416897 6.218652 8.096215 6 7 8 9 10 6 N 0.000000 7 N 5.091802 0.000000 8 N 6.945003 2.249165 0.000000 9 N 7.609153 10.670614 12.633629 0.000000 10 C 3.222617 2.980561 4.501443 10.366528 0.000000 11 C 2.493113 4.460037 5.941116 10.043771 1.559591 12 C 3.563008 2.435478 3.608114 10.394718 1.545840 13 C 4.666759 3.413625 4.407444 11.812628 1.534899 14 C 3.026602 5.387677 7.028888 10.100225 2.552877 15 C 1.294510 4.904994 6.494615 8.864848 2.558629 16 C 5.506942 4.292945 4.675754 12.903262 2.568676 17 C 5.500562 3.694351 4.730442 12.216319 2.550083 18 C 1.380425 6.004671 7.746902 6.860153 4.439567 19 C 6.837181 5.210848 5.223015 14.203120 3.858674 20 C 6.832998 4.715089 5.268636 13.572234 3.841500 21 C 6.035849 2.196551 1.321438 12.223280 3.607311 22 C 2.310360 6.499753 7.947845 7.763173 4.817892 23 C 7.384962 5.360059 5.477110 14.482825 4.324213 24 C 2.458992 6.711297 8.584771 5.385836 5.546703 25 C 6.394764 1.319644 1.353668 11.696213 4.131151 26 C 3.742655 7.901055 9.663163 4.826404 6.835375 27 C 2.834538 6.490574 8.545328 4.827801 5.597692 28 C 4.877075 8.751360 10.579328 3.505753 7.931009 29 C 4.217776 7.497124 9.565285 3.506593 6.888437 30 C 5.070204 8.573618 10.537298 2.591244 7.957138 31 C 6.469868 9.704466 11.672745 1.157470 9.278134 32 H 3.325020 4.971982 6.096228 10.932798 2.140249 33 H 2.945395 2.742104 4.156821 9.416435 2.159467 34 H 4.039567 3.306857 3.916394 11.073449 2.190119 35 H 2.798372 5.294942 7.175820 9.317622 2.829826 36 H 4.062965 5.511995 6.989417 11.063157 2.770669 37 H 3.260419 6.391974 7.986108 10.147424 3.500281 38 H 3.785169 1.939531 4.073281 9.694968 1.941795 39 H 5.282837 3.548308 4.970329 11.524444 2.716207 40 H 7.563793 6.044399 5.772990 15.036478 4.718857 41 H 7.580738 5.292610 5.857595 13.992731 4.713438 42 H 6.381435 3.225856 2.149581 12.821987 4.015996 43 H 3.352707 7.361294 8.691420 7.729437 5.837448 44 H 7.104233 2.100428 2.149807 11.865310 4.966025 45 H 4.101739 8.324193 9.930933 5.627735 7.129679 46 H 2.454518 5.730938 7.872221 5.645871 4.810794 47 H 5.841994 9.707567 11.459643 3.487593 8.911641 48 H 4.846546 7.618417 9.748388 3.488839 7.210384 11 12 13 14 15 11 C 0.000000 12 C 2.545708 0.000000 13 C 2.525986 2.529345 0.000000 14 C 1.531713 3.904755 3.076622 0.000000 15 C 1.508125 2.907456 3.876696 2.488292 0.000000 16 C 3.151701 3.094504 1.391807 3.823953 4.481878 17 C 3.571296 3.638656 1.393821 3.636388 4.924396 18 C 3.676943 4.442402 5.911452 4.281054 2.220126 19 C 4.429470 4.394348 2.446963 4.843439 5.817009 20 C 4.741194 4.799460 2.435539 4.689636 6.172075 21 C 4.907040 2.534518 3.630597 6.129165 5.435013 22 C 3.915984 4.588301 6.198501 4.752765 2.437057 23 C 5.062654 5.077324 2.789335 5.182530 6.521411 24 C 4.943697 5.557991 7.046705 5.336395 3.586232 25 C 5.647486 3.482280 4.228127 6.576913 6.158362 26 C 6.168699 6.703534 8.341202 6.599452 4.727479 27 C 5.222088 5.788341 7.052878 5.391168 4.121537 28 C 7.359126 7.824457 9.441950 7.676145 5.974024 29 C 6.582639 7.053395 8.320817 6.661090 5.505366 30 C 7.540170 7.980282 9.436319 7.705958 6.302349 31 C 8.919196 9.304492 10.738820 9.017160 7.717808 32 H 1.092565 2.819766 2.630505 2.149950 2.108256 33 H 2.801260 1.090906 3.464592 4.149191 2.583517 34 H 2.762374 1.088448 2.830562 4.234358 3.119172 35 H 2.165347 4.181758 3.547572 1.089624 2.745656 36 H 2.173330 4.243903 2.708310 1.091588 3.443707 37 H 2.164201 4.701712 4.016715 1.092076 2.717027 38 H 3.225819 2.420695 2.734075 3.779388 3.761168 39 H 3.765977 3.876030 2.128374 3.651112 4.959310 40 H 5.136727 5.075956 3.422154 5.617322 6.451753 41 H 5.627126 5.708686 3.420836 5.398236 7.033683 42 H 5.097198 2.872588 3.943966 6.407732 5.614220 43 H 4.950001 5.468216 7.200703 5.791814 3.496141 44 H 6.496014 4.465831 5.024077 7.292831 6.998826 45 H 6.352407 6.890068 8.610537 6.896946 4.854794 46 H 4.570290 5.176697 6.203738 4.641601 3.714292 47 H 8.297393 8.732238 10.427075 8.646200 6.869554 48 H 7.045336 7.475096 8.565848 6.995680 6.135583 16 17 18 19 20 16 C 0.000000 17 C 2.366728 0.000000 18 C 6.633839 6.827264 0.000000 19 C 1.381741 2.781360 7.990828 0.000000 20 C 2.750563 1.389618 8.158043 2.421357 0.000000 21 C 3.761728 4.311612 6.813558 4.519326 4.992317 22 C 6.653696 7.303224 1.365154 8.000998 8.563135 23 C 2.360150 2.382217 8.643323 1.383955 1.382917 24 C 7.908568 7.807275 1.474501 9.259035 9.173772 25 C 4.884905 4.335854 7.259169 5.552369 5.060654 26 C 9.120087 9.163916 2.508781 10.483189 10.525990 27 C 8.101760 7.583715 2.482814 9.405775 8.955971 28 C 10.313022 10.156627 3.777572 11.669773 11.532857 29 C 9.420875 8.750857 3.760956 10.708395 10.113674 30 C 10.451492 9.975423 4.268934 11.775753 11.349652 31 C 11.800680 11.196575 5.702691 13.111040 12.561886 32 H 2.730280 3.848711 4.308685 3.954569 4.809389 33 H 4.129741 4.489681 3.621970 5.458393 5.741349 34 H 2.886338 4.123401 4.772467 4.158353 5.112267 35 H 4.556502 3.852309 4.095564 5.578364 5.003452 36 H 3.369100 3.012534 5.347025 4.151778 3.854339 37 H 4.537893 4.636315 4.297399 5.499067 5.579711 38 H 4.018843 2.901285 4.941821 5.074365 4.220266 39 H 3.346721 1.082509 6.629316 3.863815 2.145719 40 H 2.150212 3.863658 8.635593 1.082355 3.406809 41 H 3.833542 2.163823 8.932818 3.395035 1.083095 42 H 3.700833 4.809249 7.077864 4.386596 5.370817 43 H 7.573255 8.342536 2.208930 8.908883 9.588839 44 H 5.769133 4.883765 7.970906 6.332076 5.514149 45 H 9.244687 9.555301 2.738142 10.608242 10.889956 46 H 7.337047 6.622214 2.669546 8.598011 7.984596 47 H 11.245207 11.187096 4.651619 12.609819 12.561430 48 H 9.757210 8.830135 4.627894 10.991809 10.161740 21 22 23 24 25 21 C 0.000000 22 C 6.878334 0.000000 23 C 5.060200 8.842182 0.000000 24 C 7.796767 2.536383 9.799403 0.000000 25 C 2.090659 7.684857 5.603639 7.941563 0.000000 26 C 8.859589 3.024264 11.098091 1.399383 9.081675 27 C 7.924409 3.767654 9.756674 1.398645 7.709765 28 C 9.885601 4.405464 12.201832 2.419765 9.894532 29 C 9.054091 4.948606 10.990528 2.419803 8.647281 30 C 9.976571 5.208433 12.156593 2.794593 9.699679 31 C 11.201385 6.618548 13.431658 4.228367 10.773167 32 H 4.947257 4.215909 4.824708 5.691207 6.037747 33 H 3.195495 3.838923 6.118566 4.637882 3.873886 34 H 2.645919 4.605546 5.098087 6.031827 4.138442 35 H 6.406858 4.861297 5.736314 4.899940 6.528539 36 H 6.159929 5.777544 4.329159 6.398820 6.583322 37 H 7.008623 4.625856 5.935897 5.362560 7.594684 38 H 3.697313 5.684789 5.120397 5.623464 3.160307 39 H 4.699032 7.294911 3.367638 7.439605 4.283434 40 H 5.025802 8.494961 2.159894 9.968267 6.297026 41 H 5.778149 9.439628 2.140105 9.853256 5.528732 42 H 1.080583 6.935988 5.164111 8.177224 3.149575 43 H 7.616656 1.079291 9.813176 2.940735 8.493472 44 H 3.135121 8.509780 6.190047 8.513115 1.080678 45 H 9.034672 2.727774 11.340132 2.159915 9.484716 46 H 7.298642 4.030692 8.851554 2.142509 6.971100 47 H 10.750840 5.065628 13.191952 3.402125 10.822142 48 H 9.359472 5.889008 11.142841 3.402374 8.720028 26 27 28 29 30 26 C 0.000000 27 C 2.409204 0.000000 28 C 1.383349 2.783501 0.000000 29 C 2.783382 1.384266 2.420975 0.000000 30 C 2.406354 2.406351 1.398505 1.397466 0.000000 31 C 3.717069 3.717913 2.452568 2.452725 1.433775 32 H 6.806544 6.141614 8.073179 7.519039 8.387870 33 H 5.733296 4.916098 6.825011 6.152292 7.008325 34 H 7.068993 6.469448 8.281305 7.774420 8.595896 35 H 6.223309 4.703005 7.165825 5.887324 7.024679 36 H 7.680044 6.376410 8.740387 7.614928 8.715056 37 H 6.502994 5.572977 7.604449 6.822429 7.746754 38 H 6.956433 5.253804 7.803844 6.326276 7.532400 39 H 8.826110 7.036975 9.711094 8.111584 9.396166 40 H 11.132956 10.224084 12.368529 11.554060 12.564789 41 H 11.230400 9.507179 12.165544 10.588011 11.876287 42 H 9.169372 8.468898 10.275848 9.654186 10.499439 43 H 2.913816 4.307961 4.247077 5.306769 5.284410 44 H 9.653488 8.130779 10.355216 8.946553 10.033683 45 H 1.083755 3.397294 2.129409 3.867040 3.382606 46 H 3.386487 1.082586 3.866019 2.145097 3.391370 47 H 2.144723 3.867234 1.083743 3.402668 2.154967 48 H 3.867231 2.145962 3.402682 1.083857 2.153713 31 32 33 34 35 31 C 0.000000 32 H 9.792962 0.000000 33 H 8.327228 3.265054 0.000000 34 H 9.959646 2.608765 1.777342 0.000000 35 H 8.271503 3.056894 4.254630 4.738798 0.000000 36 H 9.999320 2.498725 4.718929 4.533572 1.773684 37 H 9.061974 2.475430 4.855780 4.874915 1.772254 38 H 8.700027 4.038292 2.603759 3.470080 3.477754 39 H 10.548090 4.311481 4.531946 4.585757 3.549375 40 H 13.926992 4.478078 6.133003 4.635641 6.447125 41 H 13.026032 5.789070 6.596881 6.113298 5.567606 42 H 11.770749 4.910182 3.575682 2.545041 6.841072 43 H 6.623645 5.149735 4.681154 5.389998 5.915716 44 H 11.009524 6.969097 4.770609 5.190550 7.126498 45 H 4.580037 6.835707 5.942491 7.093269 6.680547 46 H 4.595029 5.575309 4.420304 5.958343 3.856553 47 H 2.673198 8.949684 7.716322 9.123210 8.181040 48 H 2.673254 8.047785 6.635664 8.293083 6.109100 36 37 38 39 40 36 H 0.000000 37 H 1.769903 0.000000 38 H 3.981094 4.814168 0.000000 39 H 3.163277 4.707111 2.416043 0.000000 40 H 4.955055 6.143359 6.051476 4.946080 0.000000 41 H 4.522312 6.286995 4.770673 2.497624 4.292746 42 H 6.429114 7.184834 4.527025 5.370245 4.673529 43 H 6.811866 5.584964 6.680288 8.355354 9.334617 44 H 7.266274 8.342100 3.683854 4.666758 7.111494 45 H 7.983096 6.703745 7.486314 9.329394 11.168621 46 H 5.553910 4.972765 4.334433 6.018653 9.469593 47 H 9.722001 8.512123 8.836386 10.768290 13.270241 48 H 7.865130 7.242318 6.404106 8.084177 11.895986 41 42 43 44 45 41 H 0.000000 42 H 6.245428 0.000000 43 H 10.484238 7.601181 0.000000 44 H 5.792982 4.165223 9.320798 0.000000 45 H 11.664870 9.220892 2.254270 10.139149 0.000000 46 H 8.489754 7.910582 4.778189 7.365806 4.288501 47 H 13.215613 11.092589 4.696916 11.290656 2.452498 48 H 10.532833 10.051216 6.327101 8.898479 4.950867 46 47 48 46 H 0.000000 47 H 4.949758 0.000000 48 H 2.477796 4.297269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746619 0.0627196 0.0596016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2975884270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000008 -0.000027 -0.000001 Rot= 1.000000 -0.000012 -0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1469 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2497 1008. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576279 A.U. after 6 cycles NFock= 6 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 -0.000006113 -0.000000581 -0.000015169 2 9 0.000002141 -0.000001998 -0.000003502 3 9 -0.000011063 -0.000000328 -0.000002134 4 8 0.000001355 0.000003133 -0.000009918 5 7 0.000000980 0.000011237 0.000027158 6 7 0.000004381 -0.000001886 0.000005416 7 7 0.000002341 0.000002214 0.000001474 8 7 0.000020386 0.000009546 0.000007312 9 7 -0.000010175 -0.000006896 0.000002903 10 6 -0.000000056 -0.000012297 0.000016244 11 6 0.000000411 0.000009056 -0.000005266 12 6 0.000000462 -0.000004129 -0.000008299 13 6 -0.000002342 0.000003121 -0.000013894 14 6 -0.000001036 0.000000267 -0.000003169 15 6 0.000004068 -0.000000338 0.000009973 16 6 0.000007165 -0.000001785 0.000012735 17 6 0.000004511 0.000002807 0.000005168 18 6 -0.000005250 0.000005537 -0.000006317 19 6 -0.000011542 -0.000000580 -0.000008096 20 6 -0.000010233 -0.000000530 0.000001040 21 6 -0.000006510 -0.000023872 -0.000017411 22 6 0.000003488 -0.000008457 0.000001760 23 6 0.000020470 0.000004805 0.000005595 24 6 0.000001105 -0.000000945 -0.000003649 25 6 -0.000017610 -0.000003801 0.000001892 26 6 0.000002556 0.000004825 -0.000008043 27 6 -0.000002531 -0.000002495 0.000000813 28 6 -0.000011134 -0.000003259 -0.000004140 29 6 0.000004485 -0.000000733 0.000006463 30 6 0.000000034 -0.000003643 -0.000001916 31 6 0.000013096 0.000017949 -0.000006257 32 1 0.000001123 -0.000005785 0.000002427 33 1 0.000000149 -0.000001906 0.000000313 34 1 -0.000002064 -0.000004303 0.000004566 35 1 -0.000001151 0.000002661 -0.000000679 36 1 -0.000002515 0.000001787 -0.000003664 37 1 0.000000031 -0.000000527 -0.000004505 38 1 0.000001743 0.000005598 -0.000000163 39 1 0.000001308 0.000002616 0.000001564 40 1 0.000002745 -0.000001432 0.000000908 41 1 0.000000411 0.000003471 0.000001777 42 1 -0.000001550 0.000002393 0.000006267 43 1 0.000001527 -0.000004688 -0.000002869 44 1 -0.000000875 0.000003243 0.000006993 45 1 0.000001106 -0.000002927 0.000002166 46 1 -0.000000844 0.000002067 -0.000001362 47 1 0.000001818 -0.000001370 -0.000000830 48 1 -0.000000803 0.000003162 -0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027158 RMS 0.000006912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013765 RMS 0.000003272 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= -2.08D-08 DEPred=-2.23D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.76D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00181 0.00304 0.00410 0.00464 0.00699 Eigenvalues --- 0.00744 0.01018 0.01266 0.01530 0.01572 Eigenvalues --- 0.01716 0.01795 0.01813 0.02017 0.02106 Eigenvalues --- 0.02120 0.02172 0.02179 0.02198 0.02209 Eigenvalues --- 0.02211 0.02219 0.02229 0.02236 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02318 Eigenvalues --- 0.02432 0.02512 0.02536 0.02949 0.03007 Eigenvalues --- 0.03860 0.04514 0.04891 0.05068 0.05403 Eigenvalues --- 0.05594 0.05686 0.05841 0.05978 0.06641 Eigenvalues --- 0.06969 0.08150 0.08528 0.09386 0.12782 Eigenvalues --- 0.14799 0.15699 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16061 0.16087 0.16091 0.16271 0.17100 Eigenvalues --- 0.17726 0.19126 0.20233 0.21978 0.22336 Eigenvalues --- 0.22740 0.23264 0.23456 0.23928 0.24110 Eigenvalues --- 0.24313 0.24630 0.24767 0.24953 0.25003 Eigenvalues --- 0.25054 0.25303 0.25796 0.25866 0.26730 Eigenvalues --- 0.27528 0.28054 0.29142 0.29448 0.31129 Eigenvalues --- 0.31526 0.32842 0.33291 0.34121 0.34572 Eigenvalues --- 0.34663 0.34704 0.34799 0.34966 0.35278 Eigenvalues --- 0.35465 0.35519 0.35529 0.35610 0.35670 Eigenvalues --- 0.35703 0.35738 0.35785 0.35942 0.36145 Eigenvalues --- 0.36411 0.40515 0.42009 0.42169 0.42744 Eigenvalues --- 0.43237 0.43862 0.45372 0.46241 0.46599 Eigenvalues --- 0.46815 0.47114 0.47544 0.47964 0.48054 Eigenvalues --- 0.48458 0.49273 0.49430 0.50292 0.52414 Eigenvalues --- 0.52881 0.53926 0.56040 0.56839 0.61510 Eigenvalues --- 0.63442 0.66908 1.30792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.38242343D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50388 -0.23960 -0.23587 -0.02841 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034957 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30119 -0.00001 0.00006 -0.00005 0.00001 3.30120 R2 3.24337 0.00000 -0.00002 0.00001 -0.00001 3.24336 R3 2.55973 -0.00000 0.00001 -0.00001 0.00000 2.55973 R4 2.53621 0.00001 -0.00000 0.00002 0.00002 2.53623 R5 2.66201 0.00001 -0.00003 0.00003 0.00000 2.66201 R6 1.84488 0.00000 -0.00001 0.00001 0.00000 1.84488 R7 2.55769 0.00001 -0.00002 0.00001 -0.00001 2.55768 R8 2.74479 0.00001 -0.00000 0.00001 0.00001 2.74480 R9 2.53243 -0.00001 0.00001 -0.00001 -0.00000 2.53243 R10 2.44627 -0.00000 -0.00001 0.00000 -0.00001 2.44626 R11 2.60862 -0.00001 0.00003 -0.00002 0.00001 2.60864 R12 2.49376 0.00000 -0.00001 0.00001 -0.00001 2.49376 R13 2.49716 0.00000 -0.00000 0.00000 -0.00000 2.49715 R14 2.55806 -0.00001 0.00003 -0.00002 0.00000 2.55807 R15 2.18730 -0.00001 0.00000 -0.00001 -0.00000 2.18730 R16 2.94720 -0.00001 -0.00001 -0.00002 -0.00003 2.94717 R17 2.92121 -0.00000 -0.00000 -0.00000 -0.00000 2.92121 R18 2.90054 -0.00000 0.00000 -0.00001 -0.00001 2.90053 R19 2.89452 0.00000 -0.00001 0.00000 -0.00000 2.89451 R20 2.84994 -0.00000 -0.00001 0.00000 -0.00001 2.84993 R21 2.06465 0.00000 -0.00000 0.00001 0.00001 2.06465 R22 2.06151 -0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05687 0.00000 -0.00000 0.00001 0.00001 2.05688 R24 2.63013 0.00000 -0.00002 0.00001 -0.00002 2.63012 R25 2.63394 -0.00001 0.00002 -0.00001 0.00001 2.63395 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06280 0.00000 0.00000 0.00000 0.00001 2.06281 R28 2.06372 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61111 0.00000 0.00002 0.00000 0.00002 2.61113 R30 2.62600 0.00000 -0.00002 0.00001 -0.00001 2.62599 R31 2.04564 0.00000 -0.00000 0.00000 -0.00000 2.04564 R32 2.57977 0.00000 -0.00001 0.00001 -0.00000 2.57976 R33 2.78640 0.00000 -0.00001 0.00000 -0.00001 2.78640 R34 2.61530 -0.00000 -0.00002 -0.00000 -0.00002 2.61528 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61333 -0.00000 0.00002 -0.00001 0.00001 2.61334 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 0.00000 2.03957 R40 2.64445 -0.00000 -0.00000 -0.00000 -0.00000 2.64445 R41 2.64306 -0.00000 -0.00001 -0.00000 -0.00001 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 -0.00000 2.04218 R43 2.61415 -0.00000 0.00001 -0.00001 0.00000 2.61415 R44 2.04800 0.00000 -0.00000 0.00001 0.00001 2.04800 R45 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R47 2.64279 -0.00000 -0.00001 0.00000 -0.00001 2.64278 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64083 -0.00000 0.00000 -0.00001 -0.00000 2.64083 R50 2.04819 0.00000 -0.00001 0.00000 -0.00000 2.04819 R51 2.70944 0.00001 0.00000 0.00001 0.00001 2.70945 A1 1.56109 0.00000 -0.00001 0.00000 -0.00001 1.56108 A2 1.87852 0.00001 0.00003 0.00002 0.00004 1.87857 A3 2.10148 -0.00000 -0.00001 -0.00001 -0.00002 2.10146 A4 1.90709 -0.00000 0.00001 -0.00001 -0.00000 1.90709 A5 2.27426 0.00001 0.00001 0.00002 0.00002 2.27428 A6 1.95743 0.00000 0.00001 -0.00000 0.00000 1.95743 A7 1.79614 0.00000 -0.00000 -0.00000 -0.00001 1.79613 A8 1.79409 0.00000 -0.00001 -0.00001 -0.00002 1.79407 A9 1.87240 -0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90342 0.00000 0.00001 0.00002 0.00004 1.90346 A11 1.92910 0.00000 -0.00000 0.00001 0.00000 1.92911 A12 1.92197 0.00000 -0.00002 0.00001 -0.00001 1.92196 A13 1.90986 -0.00000 -0.00000 -0.00001 -0.00001 1.90984 A14 1.92638 -0.00000 0.00001 -0.00003 -0.00002 1.92636 A15 1.94327 -0.00001 0.00001 -0.00002 -0.00001 1.94326 A16 1.97263 0.00000 -0.00000 0.00001 0.00001 1.97264 A17 1.85472 0.00000 -0.00001 0.00002 0.00002 1.85474 A18 1.91776 0.00001 -0.00001 0.00003 0.00001 1.91777 A19 1.90012 -0.00000 -0.00001 -0.00001 -0.00002 1.90011 A20 1.87166 -0.00000 0.00002 -0.00003 -0.00001 1.87165 A21 1.94785 0.00000 0.00000 0.00002 0.00002 1.94787 A22 1.89186 -0.00000 -0.00002 0.00001 -0.00001 1.89185 A23 1.87548 0.00000 0.00002 -0.00001 0.00000 1.87548 A24 1.89788 -0.00000 0.00002 -0.00000 0.00002 1.89790 A25 1.94252 -0.00000 -0.00001 -0.00001 -0.00002 1.94250 A26 1.90731 0.00000 -0.00001 0.00000 -0.00001 1.90730 A27 2.14064 -0.00001 0.00004 -0.00005 -0.00001 2.14064 A28 2.11200 0.00001 -0.00002 0.00003 0.00001 2.11201 A29 2.03053 0.00001 -0.00002 0.00002 0.00000 2.03053 A30 1.92422 -0.00000 0.00001 -0.00001 0.00001 1.92422 A31 1.93324 -0.00000 0.00001 -0.00001 0.00000 1.93325 A32 1.92011 0.00000 0.00000 0.00001 0.00001 1.92012 A33 1.89914 0.00000 -0.00000 -0.00000 -0.00001 1.89913 A34 1.89626 0.00000 -0.00002 0.00001 -0.00001 1.89625 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 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-3.11885 0.00000 -0.00016 0.00007 -0.00010 -3.11894 D61 1.06127 0.00000 -0.00017 0.00008 -0.00009 1.06118 D62 -1.02781 0.00000 -0.00018 0.00008 -0.00010 -1.02791 D63 1.94426 0.00000 0.00006 0.00004 0.00010 1.94437 D64 -1.22751 0.00000 0.00008 0.00002 0.00010 -1.22740 D65 -2.15657 -0.00000 0.00006 0.00004 0.00011 -2.15647 D66 0.95484 -0.00000 0.00009 0.00002 0.00011 0.95495 D67 -0.09391 -0.00000 0.00006 0.00003 0.00009 -0.09382 D68 3.01750 -0.00000 0.00008 0.00001 0.00009 3.01759 D69 -0.00031 -0.00000 0.00002 -0.00004 -0.00002 -0.00032 D70 -3.14100 -0.00000 0.00002 -0.00003 -0.00001 -3.14102 D71 3.13664 -0.00000 0.00001 -0.00001 -0.00000 3.13664 D72 -0.00406 -0.00000 0.00001 -0.00001 -0.00000 -0.00406 D73 3.14050 0.00000 -0.00002 0.00003 0.00002 3.14052 D74 0.00717 0.00000 -0.00002 0.00003 0.00001 0.00717 D75 0.00347 0.00000 -0.00001 0.00001 0.00000 0.00348 D76 -3.12986 0.00000 -0.00001 0.00001 -0.00000 -3.12987 D77 -3.13909 0.00000 -0.00000 0.00000 -0.00000 -3.13909 D78 0.00266 0.00000 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0.00000 -0.00001 0.00002 0.00000 -3.14017 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00209 -0.00000 0.00001 -0.00001 -0.00000 -0.00209 D99 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D100 3.13829 -0.00000 0.00001 -0.00001 -0.00000 3.13829 D101 -3.13568 -0.00000 -0.00003 0.00000 -0.00003 -3.13571 D102 0.01337 -0.00000 -0.00006 -0.00000 -0.00006 0.01331 D103 0.00522 -0.00000 -0.00004 0.00000 -0.00003 0.00519 D104 -3.12891 -0.00000 -0.00007 0.00000 -0.00006 -3.12897 D105 3.13681 0.00000 0.00003 -0.00000 0.00002 3.13684 D106 -0.00301 0.00000 0.00003 -0.00000 0.00002 -0.00298 D107 -0.00411 0.00000 0.00003 -0.00001 0.00003 -0.00408 D108 3.13926 0.00000 0.00003 -0.00001 0.00003 3.13929 D109 -0.00287 0.00000 0.00001 0.00001 0.00002 -0.00285 D110 -3.14077 -0.00000 0.00000 -0.00001 -0.00000 -3.14078 D111 3.13138 0.00000 0.00004 0.00001 0.00005 3.13143 D112 -0.00653 0.00000 0.00003 -0.00000 0.00003 -0.00650 D113 0.00065 -0.00000 -0.00000 -0.00000 -0.00001 0.00065 D114 -3.13972 0.00000 -0.00001 0.00001 -0.00001 -3.13973 D115 3.14045 -0.00000 -0.00001 -0.00000 -0.00001 3.14044 D116 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D117 -0.00068 -0.00000 0.00001 -0.00001 0.00000 -0.00068 D118 -3.14085 -0.00000 0.00001 -0.00002 -0.00001 -3.14086 D119 3.13724 0.00000 0.00003 -0.00000 0.00002 3.13727 D120 -0.00293 -0.00000 0.00002 -0.00001 0.00002 -0.00291 D121 0.00178 0.00000 -0.00002 0.00001 -0.00001 0.00177 D122 -3.14124 0.00000 -0.00002 0.00002 0.00000 -3.14124 D123 -3.14103 0.00000 -0.00001 0.00000 -0.00001 -3.14104 D124 -0.00086 0.00000 -0.00001 0.00001 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001999 0.000006 NO RMS Displacement 0.000350 0.000004 NO Predicted change in Energy=-1.161537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748016 -1.741391 2.565483 2 9 0 -3.544316 -1.096178 1.742111 3 9 0 -7.011925 -1.096089 -1.396658 4 8 0 -0.865148 0.258879 -1.277644 5 7 0 -2.115837 2.041496 0.697562 6 7 0 1.541349 -1.027674 0.241674 7 7 0 -1.825013 2.732794 -0.429113 8 7 0 -3.465936 3.761233 0.714770 9 7 0 8.631178 0.989462 -1.646403 10 6 0 -1.554592 -0.222128 -0.147307 11 6 0 -0.891190 -1.573659 0.259560 12 6 0 -1.418988 0.803758 1.001079 13 6 0 -3.034117 -0.459405 -0.479884 14 6 0 -0.807491 -2.534102 -0.930684 15 6 0 0.474736 -1.398733 0.874438 16 6 0 -3.958828 -0.882550 0.470358 17 6 0 -3.520271 -0.262898 -1.771312 18 6 0 2.647277 -0.983887 1.066658 19 6 0 -5.295198 -1.104196 0.197913 20 6 0 -4.854730 -0.472125 -2.097612 21 6 0 -3.096515 2.669321 1.360875 22 6 0 2.403773 -1.337673 2.362491 23 6 0 -5.719048 -0.889139 -1.101857 24 6 0 3.943363 -0.568742 0.499245 25 6 0 -2.662359 3.751286 -0.374536 26 6 0 5.124445 -0.630313 1.247259 27 6 0 4.001602 -0.100264 -0.817317 28 6 0 6.330804 -0.230167 0.701150 29 6 0 5.203489 0.301512 -1.374311 30 6 0 6.375340 0.239112 -0.615511 31 6 0 7.623441 0.654128 -1.186239 32 1 0 -1.536358 -2.013467 1.023779 33 1 0 -0.361719 1.030445 1.145546 34 1 0 -1.833314 0.414972 1.929468 35 1 0 -0.149808 -2.127088 -1.698196 36 1 0 -1.795268 -2.699251 -1.364959 37 1 0 -0.410313 -3.498139 -0.605850 38 1 0 -1.056743 1.212859 -1.357117 39 1 0 -2.821221 0.055593 -2.534015 40 1 0 -5.976036 -1.431857 0.972889 41 1 0 -5.224124 -0.317610 -3.103975 42 1 0 -3.498933 2.304303 2.294943 43 1 0 3.089955 -1.377952 3.194597 44 1 0 -2.688344 4.508806 -1.144829 45 1 0 5.108873 -1.000412 2.265745 46 1 0 3.088287 -0.054636 -1.396772 47 1 0 7.240338 -0.282269 1.288120 48 1 0 5.239016 0.664857 -2.394831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417958 0.000000 3 F 8.736799 4.677198 0.000000 4 O 4.623094 4.258291 6.295472 0.000000 5 N 5.099119 3.602309 6.180766 2.939963 0.000000 6 N 2.557119 5.302829 8.709037 3.123263 4.796108 7 N 5.967111 4.725595 6.519245 2.785965 1.353466 8 N 7.173659 4.965482 6.373833 4.795862 2.186448 9 N 9.345682 12.809160 15.783490 9.531523 11.049854 10 C 3.869029 2.879734 5.666319 1.408674 2.480482 11 C 2.834150 3.076528 6.358815 2.392043 3.841998 12 C 3.690670 2.945489 6.374912 2.407531 1.452486 13 C 5.022178 2.367075 4.131441 2.420078 2.912752 14 C 3.907835 4.086768 6.385923 2.815040 5.029816 15 C 1.746919 4.122763 7.829404 3.028931 4.310166 16 C 5.223173 1.354553 3.585073 3.732187 3.463853 17 C 6.261948 3.610966 3.609186 2.750570 3.657595 18 C 2.535247 6.229339 9.968987 4.401971 5.654771 19 C 6.521643 2.334566 2.343049 4.864214 4.500373 20 C 7.399071 4.104887 2.352479 4.138053 4.651109 21 C 5.973765 3.811148 6.092023 4.213195 1.340104 22 C 1.716312 5.985228 10.141249 5.146397 5.883677 23 C 7.483223 3.586151 1.342113 4.990911 4.980929 24 C 3.981795 7.608433 11.130628 5.192694 6.600498 25 C 7.102384 5.362457 6.592458 4.030195 2.090804 26 C 4.703758 8.695362 12.429751 6.560565 7.737080 27 C 4.972168 8.030155 11.073621 4.901646 6.656204 28 C 6.076764 9.967526 13.534366 7.479072 8.746783 29 C 6.288614 9.390938 12.295126 6.069556 7.803380 30 C 6.760761 10.283043 13.476343 7.270728 8.779114 31 C 8.190568 11.677226 14.741150 8.498278 10.016339 32 H 2.769339 2.321490 6.056561 3.303124 4.109129 33 H 3.306177 3.873931 7.430356 2.592413 2.073607 34 H 3.423109 2.290460 6.337542 3.353696 2.059853 35 H 4.374221 4.941778 6.945684 2.526146 5.194422 36 H 4.778510 3.909335 5.457532 3.102141 5.179908 37 H 3.805948 4.593943 7.069407 3.843613 5.940981 38 H 5.231781 4.596181 6.387253 0.976269 2.455611 39 H 6.478694 4.487170 4.492433 2.333670 3.858039 40 H 6.917010 2.572478 2.607789 5.834780 5.200108 41 H 8.356814 5.187723 2.591755 4.761144 5.447798 42 H 5.871746 3.445425 6.126312 4.887122 2.129237 43 H 2.452051 6.797255 11.099868 6.190557 6.710298 44 H 8.039897 6.362622 7.083193 4.626399 3.132058 45 H 4.433505 8.669547 12.662389 7.059061 7.994300 46 H 4.901171 7.411398 10.153763 3.967636 5.988565 47 H 6.775761 10.824847 14.525747 8.519089 9.658502 48 H 7.110824 9.867242 12.417038 6.218822 8.096413 6 7 8 9 10 6 N 0.000000 7 N 5.091510 0.000000 8 N 6.944807 2.249173 0.000000 9 N 7.609161 10.670189 12.633210 0.000000 10 C 3.222586 2.980622 4.501508 10.366539 0.000000 11 C 2.493124 4.460027 5.941178 10.043793 1.559576 12 C 3.562925 2.435464 3.608133 10.394685 1.545839 13 C 4.666740 3.413891 4.407658 11.812666 1.534895 14 C 3.026682 5.387683 7.028947 10.100309 2.552854 15 C 1.294504 4.904856 6.494585 8.864855 2.558620 16 C 5.506842 4.293359 4.676259 12.903230 2.568661 17 C 5.500635 3.694532 4.730453 12.216452 2.550088 18 C 1.380432 6.004368 7.746700 6.860166 4.439559 19 C 6.837115 5.211318 5.223575 14.203128 3.858672 20 C 6.833061 4.715356 5.268734 13.572381 3.841497 21 C 6.035741 2.196544 1.321437 12.223110 3.607300 22 C 2.310355 6.499569 7.947786 7.763205 4.817902 23 C 7.384960 5.360457 5.477464 14.482909 4.324207 24 C 2.458990 6.710898 8.584453 5.385853 5.546682 25 C 6.394476 1.319640 1.353670 11.695695 4.131198 26 C 3.742682 7.900359 9.662497 4.826399 6.835273 27 C 2.834500 6.490482 8.545324 4.827821 5.597772 28 C 4.877091 8.750657 10.578638 3.505740 7.930915 29 C 4.217749 7.496958 9.565190 3.506617 6.888497 30 C 5.070205 8.573155 10.536873 2.591248 7.957121 31 C 6.469871 9.703988 11.672284 1.157468 9.278119 32 H 3.325021 4.972044 6.096386 10.932806 2.140250 33 H 2.945252 2.742038 4.156793 9.416414 2.159480 34 H 4.039583 3.306853 3.916428 11.073503 2.190109 35 H 2.798539 5.294841 7.175753 9.317794 2.829761 36 H 4.063060 5.512151 6.989582 11.063299 2.770694 37 H 3.260442 6.391959 7.986197 10.147407 3.500269 38 H 3.784997 1.939493 4.073222 9.694813 1.941824 39 H 5.282985 3.548302 4.970113 11.524643 2.716221 40 H 7.563671 6.044909 5.773683 15.036428 4.718840 41 H 7.580843 5.292807 5.857559 13.992938 4.713435 42 H 6.381413 3.225849 2.149577 12.821958 4.015956 43 H 3.352705 7.361143 8.691403 7.729494 5.837471 44 H 7.103894 2.100430 2.149795 11.864608 4.966103 45 H 4.101808 8.323332 9.930062 5.627711 7.129537 46 H 2.454450 5.731200 7.872566 5.645892 4.810981 47 H 5.842016 9.706703 11.458749 3.487572 8.911501 48 H 4.846500 7.618459 9.748505 3.488879 7.210494 11 12 13 14 15 11 C 0.000000 12 C 2.545689 0.000000 13 C 2.525960 2.529322 0.000000 14 C 1.531711 3.904734 3.076597 0.000000 15 C 1.508121 2.907438 3.876670 2.488300 0.000000 16 C 3.151582 3.094525 1.391798 3.823802 4.481765 17 C 3.571358 3.638584 1.393824 3.636509 4.924448 18 C 3.676953 4.442352 5.911438 4.281117 2.220131 19 C 4.429388 4.394356 2.446968 4.843333 5.816921 20 C 4.741233 4.799384 2.435537 4.689735 6.172106 21 C 4.907059 2.534536 3.630594 6.129151 5.435027 22 C 3.915966 4.588319 6.198475 4.752753 2.437050 23 C 5.062631 5.077278 2.789333 5.182528 6.521379 24 C 4.943704 5.557914 7.046692 5.336474 3.586228 25 C 5.647491 3.482270 4.228383 6.576925 6.158246 26 C 6.168736 6.703259 8.341124 6.599675 4.727500 27 C 5.222065 5.788490 7.052955 5.391085 4.121510 28 C 7.359156 7.824209 9.441882 7.676345 5.974037 29 C 6.582622 7.053505 8.320886 6.661036 5.505344 30 C 7.540182 7.980209 9.436323 7.706045 6.302350 31 C 8.919211 9.304423 10.738828 9.017247 7.717812 32 H 1.092568 2.819761 2.630473 2.149938 2.108246 33 H 2.801191 1.090906 3.464591 4.149150 2.583421 34 H 2.762398 1.088452 2.830449 4.234362 3.119248 35 H 2.165350 4.181717 3.547490 1.089625 2.745725 36 H 2.173333 4.243913 2.708323 1.091591 3.443714 37 H 2.164209 4.701698 4.016729 1.092078 2.716996 38 H 3.225792 2.420676 2.734229 3.779377 3.761074 39 H 3.766104 3.875938 2.128380 3.651342 4.959431 40 H 5.136594 5.075968 3.422148 5.617151 6.451608 41 H 5.627196 5.708589 3.420832 5.398395 7.033747 42 H 5.097225 2.872611 3.943831 6.407706 5.614299 43 H 4.949976 5.468268 7.200680 5.791780 3.496133 44 H 6.496034 4.465822 5.024424 7.292875 6.998681 45 H 6.352491 6.889657 8.610426 6.897299 4.854855 46 H 4.570241 5.177071 6.203898 4.641345 3.714249 47 H 8.297431 8.731883 10.426966 8.646467 6.869570 48 H 7.045294 7.475327 8.565962 6.995521 6.135544 16 17 18 19 20 16 C 0.000000 17 C 2.366724 0.000000 18 C 6.633737 6.827337 0.000000 19 C 1.381751 2.781366 7.990750 0.000000 20 C 2.750556 1.389615 8.158101 2.421355 0.000000 21 C 3.761966 4.311389 6.813489 4.519526 4.992107 22 C 6.653570 7.303270 1.365153 8.000878 8.563151 23 C 2.360144 2.382219 8.643311 1.383944 1.382922 24 C 7.908472 7.807355 1.474498 9.258970 9.173846 25 C 4.885398 4.335974 7.258866 5.552949 5.060897 26 C 9.119925 9.163943 2.508783 10.483064 10.526021 27 C 8.101760 7.583872 2.482810 9.405799 8.956118 28 C 10.312875 10.156663 3.777574 11.669666 11.532900 29 C 9.420873 8.751008 3.760957 10.708423 10.113824 30 C 10.451424 9.975520 4.268943 11.775720 11.349756 31 C 11.800621 11.196676 5.702706 13.111019 12.561999 32 H 2.730130 3.848757 4.308675 3.954453 4.809409 33 H 4.129725 4.489682 3.621852 5.458380 5.741336 34 H 2.886239 4.123239 4.772519 4.158220 5.112071 35 H 4.556329 3.852345 4.095731 5.578223 5.003471 36 H 3.368944 3.012735 5.347096 4.151660 3.854502 37 H 4.537785 4.636477 4.297394 5.499009 5.579871 38 H 4.019017 2.901445 4.941674 5.074580 4.220451 39 H 3.346717 1.082508 6.629467 3.863820 2.145715 40 H 2.150210 3.863662 8.635449 1.082354 3.406815 41 H 3.833534 2.163816 8.932919 3.395031 1.083094 42 H 3.700898 4.808888 7.077908 4.386567 5.370408 43 H 7.573127 8.342583 2.208931 8.908751 9.588849 44 H 5.769721 4.884030 7.970521 6.332806 5.514590 45 H 9.244485 9.555306 2.738163 10.608081 10.889966 46 H 7.337128 6.622438 2.669548 8.598105 7.984798 47 H 11.245016 11.187099 4.651615 12.609669 12.561445 48 H 9.757259 8.830323 4.627891 10.991885 10.161928 21 22 23 24 25 21 C 0.000000 22 C 6.878401 0.000000 23 C 5.060175 8.842121 0.000000 24 C 7.796623 2.536391 9.799407 0.000000 25 C 2.090644 7.684693 5.604096 7.941139 0.000000 26 C 8.859157 3.024261 11.098048 1.399381 9.080910 27 C 7.924543 3.767680 9.756758 1.398642 7.709660 28 C 9.885171 4.405474 12.201804 2.419767 9.893738 29 C 9.054161 4.948639 10.990618 2.419808 8.647083 30 C 9.976375 5.208464 12.156632 2.794606 9.699146 31 C 11.201172 6.618587 13.431709 4.228385 10.772601 32 H 4.947345 4.215861 4.824659 5.691196 6.037842 33 H 3.195526 3.838865 6.118546 4.637762 3.873831 34 H 2.645952 4.605668 5.097898 6.031851 4.138447 35 H 6.406757 4.861392 5.736250 4.900127 6.528420 36 H 6.159950 5.777519 4.329178 6.398923 6.583480 37 H 7.008655 4.625769 5.935956 5.362564 7.594694 38 H 3.697220 5.684705 5.120609 5.623277 3.160234 39 H 4.698673 7.295034 3.367640 7.439762 4.283308 40 H 5.026115 8.494766 2.159898 9.968138 6.297696 41 H 5.777834 9.439681 2.140110 9.853379 5.528869 42 H 1.080584 6.936173 5.163839 8.177205 3.149561 43 H 7.616782 1.079291 9.813104 2.940756 8.493345 44 H 3.135102 8.509540 6.190705 8.512580 1.080677 45 H 9.034053 2.727759 11.340061 2.159924 9.483763 46 H 7.299064 4.030732 8.851696 2.142509 6.971365 47 H 10.750242 5.065620 13.191890 3.402121 10.821154 48 H 9.359716 5.889044 11.142973 3.402376 8.720055 26 27 28 29 30 26 C 0.000000 27 C 2.409191 0.000000 28 C 1.383349 2.783487 0.000000 29 C 2.783374 1.384268 2.420963 0.000000 30 C 2.406356 2.406353 1.398500 1.397464 0.000000 31 C 3.717080 3.717921 2.452575 2.452729 1.433780 32 H 6.806567 6.141578 8.073196 7.519010 8.387870 33 H 5.732927 4.916289 6.824698 6.152444 7.008245 34 H 7.068835 6.469663 8.281171 7.774601 8.595920 35 H 6.223647 4.702996 7.166136 5.887341 7.024861 36 H 7.680274 6.376389 8.740608 7.614936 8.715187 37 H 6.503228 5.572725 7.604640 6.822217 7.746756 38 H 6.956086 5.253810 7.803502 6.326243 7.532199 39 H 8.826216 7.037205 9.711206 8.111803 9.396333 40 H 11.132763 10.224051 12.368355 11.554033 12.564698 41 H 11.230489 9.507368 12.165647 10.588208 11.876445 42 H 9.169093 8.469128 10.275575 9.654364 10.499382 43 H 2.913801 4.308020 4.247092 5.306839 5.284465 44 H 9.652580 8.130570 10.354252 8.946229 10.032987 45 H 1.083757 3.397291 2.129402 3.867036 3.382602 46 H 3.386479 1.082587 3.866007 2.145093 3.391368 47 H 2.144716 3.867221 1.083743 3.402659 2.154964 48 H 3.867222 2.145963 3.402671 1.083856 2.153711 31 32 33 34 35 31 C 0.000000 32 H 9.792966 0.000000 33 H 8.327161 3.264967 0.000000 34 H 9.959671 2.608788 1.777339 0.000000 35 H 8.271679 3.056890 4.254620 4.738798 0.000000 36 H 9.999459 2.498681 4.718934 4.533551 1.773683 37 H 9.061974 2.475463 4.855700 4.874957 1.772248 38 H 8.699826 4.038301 2.603777 3.470061 3.477659 39 H 10.548256 4.311587 4.531960 4.585607 3.549526 40 H 13.926914 4.477901 6.132968 4.635511 6.446935 41 H 13.026201 5.789119 6.596868 6.113086 5.567683 42 H 11.770680 4.910265 3.575743 2.545080 6.840981 43 H 6.623713 5.149671 4.681137 5.390149 5.915801 44 H 11.008777 6.969217 4.770534 5.190555 7.126393 45 H 4.580038 6.835778 5.941936 7.092979 6.681014 46 H 4.595030 5.575252 4.420783 5.958738 3.856316 47 H 2.673211 8.949711 7.715880 9.122972 8.181424 48 H 2.673255 8.047734 6.635975 8.293362 6.108984 36 37 38 39 40 36 H 0.000000 37 H 1.769906 0.000000 38 H 3.981216 4.814122 0.000000 39 H 3.163612 4.707368 2.416141 0.000000 40 H 4.954861 6.143224 6.051685 4.946083 0.000000 41 H 4.522548 6.287223 4.770839 2.497614 4.292754 42 H 6.429068 7.184880 4.526929 5.369807 4.673624 43 H 6.811813 5.584842 6.680233 8.355481 9.334403 44 H 7.266508 8.342128 3.683810 4.666755 7.112322 45 H 7.983434 6.704185 7.485887 9.329482 11.168385 46 H 5.553747 4.972270 4.334673 6.018950 9.469634 47 H 9.722283 8.512426 8.835962 10.768372 13.270021 48 H 7.865049 7.241954 6.404197 8.084429 11.896013 41 42 43 44 45 41 H 0.000000 42 H 6.244920 0.000000 43 H 10.484286 7.601436 0.000000 44 H 5.793335 4.165204 9.320584 0.000000 45 H 11.664944 9.220429 2.254181 10.138051 0.000000 46 H 8.489986 7.911057 4.778268 7.365999 4.288507 47 H 13.215693 11.092159 4.696898 11.289480 2.452473 48 H 10.533063 10.051543 6.327183 8.898398 4.950861 46 47 48 46 H 0.000000 47 H 4.949746 0.000000 48 H 2.477787 4.297262 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746529 0.0627210 0.0596018 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2945063795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000017 -0.000039 -0.000000 Rot= 1.000000 -0.000010 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1365 248. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576280 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 -0.000006444 -0.000001170 -0.000017383 2 9 -0.000000986 -0.000001112 -0.000003218 3 9 -0.000005838 0.000000617 -0.000000092 4 8 0.000002596 0.000004514 -0.000007312 5 7 -0.000001396 -0.000002739 0.000022778 6 7 0.000008655 -0.000000658 0.000003646 7 7 -0.000002271 0.000002673 -0.000004204 8 7 0.000005833 -0.000011189 -0.000010679 9 7 -0.000008389 -0.000000895 0.000000886 10 6 -0.000002772 -0.000007985 0.000015086 11 6 0.000001024 0.000002179 -0.000003879 12 6 -0.000002989 -0.000001643 -0.000006618 13 6 -0.000001891 0.000006083 -0.000020345 14 6 0.000000828 -0.000002776 -0.000006834 15 6 0.000001931 -0.000002606 0.000014877 16 6 -0.000001515 -0.000003843 0.000015627 17 6 0.000004448 0.000003416 0.000007157 18 6 -0.000011326 0.000002191 -0.000009255 19 6 -0.000000798 0.000000033 -0.000000029 20 6 -0.000010814 -0.000000825 0.000003175 21 6 0.000007423 -0.000012515 0.000004297 22 6 0.000006727 -0.000005969 0.000005732 23 6 0.000013237 0.000004788 -0.000004658 24 6 0.000003080 -0.000000185 -0.000002276 25 6 -0.000005738 0.000017326 0.000009524 26 6 0.000005401 0.000003503 -0.000005492 27 6 -0.000002986 -0.000000230 -0.000005641 28 6 -0.000009901 -0.000004098 0.000001583 29 6 0.000002746 -0.000000853 0.000008020 30 6 -0.000000251 0.000002185 -0.000007686 31 6 0.000009842 0.000006103 -0.000001399 32 1 0.000003629 -0.000003964 0.000000190 33 1 -0.000000784 -0.000000669 -0.000000527 34 1 -0.000001474 -0.000004373 0.000002870 35 1 -0.000001156 0.000003075 -0.000000092 36 1 -0.000000859 0.000002528 -0.000002552 37 1 -0.000001357 0.000000345 -0.000003727 38 1 -0.000000342 0.000003835 0.000001444 39 1 0.000002381 0.000002311 0.000001677 40 1 0.000001040 -0.000001771 0.000000175 41 1 -0.000000615 0.000003295 0.000001169 42 1 -0.000001119 0.000002296 0.000006290 43 1 0.000001983 -0.000004434 -0.000003581 44 1 -0.000000692 0.000002124 0.000004580 45 1 0.000000827 -0.000002664 0.000000253 46 1 0.000000007 0.000001541 -0.000000025 47 1 0.000002170 -0.000001190 -0.000001181 48 1 -0.000001103 0.000003395 -0.000002350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022778 RMS 0.000005933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015122 RMS 0.000002944 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.15D-08 DEPred=-1.16D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.52D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00167 0.00306 0.00366 0.00430 0.00703 Eigenvalues --- 0.00758 0.01017 0.01271 0.01531 0.01582 Eigenvalues --- 0.01727 0.01787 0.01817 0.02017 0.02107 Eigenvalues --- 0.02120 0.02172 0.02178 0.02197 0.02210 Eigenvalues --- 0.02211 0.02221 0.02230 0.02237 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02319 Eigenvalues --- 0.02449 0.02513 0.02531 0.02947 0.03004 Eigenvalues --- 0.03849 0.04820 0.04944 0.05359 0.05590 Eigenvalues --- 0.05687 0.05820 0.05957 0.06415 0.06849 Eigenvalues --- 0.06977 0.08120 0.08703 0.09399 0.12781 Eigenvalues --- 0.14788 0.15864 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16034 0.16066 0.16146 0.16368 0.17039 Eigenvalues --- 0.17719 0.19152 0.19949 0.22027 0.22344 Eigenvalues --- 0.22755 0.23181 0.23528 0.23939 0.24110 Eigenvalues --- 0.24129 0.24537 0.24795 0.24974 0.25003 Eigenvalues --- 0.25080 0.25321 0.25877 0.26011 0.26854 Eigenvalues --- 0.27293 0.27874 0.28787 0.29424 0.31295 Eigenvalues --- 0.31495 0.32844 0.33961 0.34225 0.34573 Eigenvalues --- 0.34663 0.34739 0.34802 0.35004 0.35350 Eigenvalues --- 0.35476 0.35519 0.35529 0.35601 0.35636 Eigenvalues --- 0.35697 0.35722 0.35906 0.35940 0.36151 Eigenvalues --- 0.36672 0.40445 0.42045 0.42150 0.42826 Eigenvalues --- 0.43294 0.43542 0.45103 0.46099 0.46849 Eigenvalues --- 0.47087 0.47399 0.47584 0.47974 0.48136 Eigenvalues --- 0.48588 0.49050 0.50062 0.50871 0.52617 Eigenvalues --- 0.53086 0.54935 0.55434 0.56236 0.61401 Eigenvalues --- 0.64735 0.66361 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.97202207D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94944 -0.94944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039583 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30120 -0.00001 0.00001 -0.00003 -0.00002 3.30118 R2 3.24336 0.00000 -0.00001 0.00001 -0.00000 3.24336 R3 2.55973 -0.00000 0.00000 -0.00001 -0.00000 2.55973 R4 2.53623 0.00001 0.00001 0.00001 0.00002 2.53625 R5 2.66201 0.00001 0.00000 0.00001 0.00001 2.66202 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.55768 0.00002 -0.00001 0.00002 0.00001 2.55769 R8 2.74480 0.00000 0.00001 -0.00000 0.00001 2.74481 R9 2.53243 -0.00001 -0.00000 -0.00001 -0.00001 2.53242 R10 2.44626 0.00000 -0.00001 0.00000 -0.00001 2.44625 R11 2.60864 -0.00001 0.00001 -0.00001 -0.00000 2.60864 R12 2.49376 0.00000 -0.00001 0.00001 0.00000 2.49376 R13 2.49715 0.00000 -0.00000 0.00001 0.00001 2.49716 R14 2.55807 -0.00001 0.00000 -0.00001 -0.00001 2.55806 R15 2.18730 -0.00001 -0.00000 -0.00000 -0.00001 2.18729 R16 2.94717 0.00000 -0.00003 0.00001 -0.00001 2.94716 R17 2.92121 -0.00000 -0.00000 -0.00002 -0.00002 2.92119 R18 2.90053 -0.00000 -0.00001 -0.00000 -0.00001 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84993 0.00000 -0.00001 0.00001 -0.00000 2.84993 R21 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00001 0.00000 0.00001 2.05688 R24 2.63012 0.00001 -0.00002 0.00001 -0.00000 2.63012 R25 2.63395 -0.00001 0.00001 -0.00001 -0.00000 2.63394 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00001 -0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61113 -0.00000 0.00002 -0.00001 0.00001 2.61114 R30 2.62599 0.00000 -0.00001 0.00001 0.00000 2.62599 R31 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57976 0.00000 -0.00000 0.00001 0.00000 2.57977 R33 2.78640 0.00000 -0.00001 0.00001 -0.00000 2.78640 R34 2.61528 0.00000 -0.00002 0.00001 -0.00001 2.61526 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61334 -0.00001 0.00001 -0.00001 -0.00000 2.61334 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64445 0.00000 -0.00000 0.00000 0.00000 2.64445 R41 2.64305 0.00000 -0.00001 0.00000 -0.00001 2.64304 R42 2.04218 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61415 -0.00001 0.00000 -0.00001 -0.00001 2.61415 R44 2.04800 0.00000 0.00000 0.00000 0.00001 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 R47 2.64278 0.00000 -0.00001 0.00000 -0.00000 2.64278 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R50 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R51 2.70945 0.00000 0.00001 -0.00000 0.00001 2.70946 A1 1.56108 0.00000 -0.00001 0.00000 -0.00000 1.56108 A2 1.87857 0.00000 0.00004 -0.00002 0.00002 1.87859 A3 2.10146 0.00000 -0.00002 0.00000 -0.00002 2.10144 A4 1.90709 -0.00000 -0.00000 -0.00001 -0.00001 1.90708 A5 2.27428 0.00000 0.00002 0.00001 0.00003 2.27431 A6 1.95743 0.00000 0.00000 -0.00000 0.00000 1.95743 A7 1.79613 0.00000 -0.00001 0.00001 0.00001 1.79614 A8 1.79407 0.00001 -0.00002 0.00002 0.00000 1.79408 A9 1.87240 -0.00000 0.00000 0.00001 0.00001 1.87241 A10 1.90346 -0.00000 0.00003 -0.00002 0.00001 1.90347 A11 1.92911 0.00000 0.00000 -0.00003 -0.00002 1.92908 A12 1.92196 0.00000 -0.00001 0.00003 0.00003 1.92199 A13 1.90984 0.00000 -0.00001 0.00003 0.00002 1.90986 A14 1.92636 -0.00000 -0.00002 -0.00002 -0.00004 1.92632 A15 1.94326 -0.00000 -0.00001 -0.00001 -0.00002 1.94324 A16 1.97264 0.00000 0.00001 0.00002 0.00002 1.97266 A17 1.85474 0.00000 0.00001 0.00001 0.00003 1.85476 A18 1.91777 0.00000 0.00001 0.00000 0.00002 1.91779 A19 1.90011 0.00000 -0.00002 -0.00000 -0.00002 1.90009 A20 1.87165 -0.00000 -0.00001 -0.00002 -0.00003 1.87163 A21 1.94787 -0.00000 0.00002 -0.00003 -0.00001 1.94786 A22 1.89185 0.00000 -0.00001 -0.00000 -0.00002 1.89183 A23 1.87548 0.00000 0.00000 0.00001 0.00001 1.87549 A24 1.89790 0.00000 0.00002 0.00000 0.00002 1.89792 A25 1.94250 -0.00000 -0.00002 0.00001 -0.00001 1.94249 A26 1.90730 0.00000 -0.00001 0.00001 0.00000 1.90730 A27 2.14064 -0.00001 -0.00001 -0.00001 -0.00001 2.14062 A28 2.11201 0.00000 0.00001 -0.00001 -0.00000 2.11201 A29 2.03053 0.00000 0.00000 0.00001 0.00001 2.03054 A30 1.92422 -0.00000 0.00001 -0.00001 -0.00000 1.92422 A31 1.93325 -0.00000 0.00000 -0.00001 -0.00001 1.93324 A32 1.92012 0.00000 0.00001 0.00000 0.00001 1.92013 A33 1.89913 0.00000 -0.00001 0.00000 -0.00000 1.89913 A34 1.89625 0.00000 -0.00001 0.00001 -0.00000 1.89625 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98286 0.00000 0.00000 0.00001 0.00001 1.98287 A37 2.11018 -0.00000 -0.00003 -0.00000 -0.00003 2.11014 A38 2.18980 0.00000 0.00003 -0.00000 0.00003 2.18982 A39 2.07789 0.00000 -0.00000 0.00001 0.00001 2.07790 A40 2.04405 0.00000 -0.00000 0.00000 -0.00000 2.04405 A41 2.16124 -0.00000 0.00001 -0.00001 -0.00001 2.16123 A42 2.13091 -0.00000 -0.00000 -0.00000 -0.00001 2.13090 A43 2.05901 -0.00000 0.00001 -0.00001 -0.00000 2.05901 A44 2.09323 0.00000 -0.00000 0.00001 0.00001 2.09324 A45 2.00001 0.00000 -0.00001 0.00001 -0.00001 2.00001 A46 2.07506 -0.00000 -0.00001 -0.00000 -0.00001 2.07505 A47 2.20810 0.00000 0.00002 -0.00000 0.00002 2.20812 A48 2.04481 -0.00000 -0.00001 0.00000 -0.00001 2.04480 A49 2.11269 -0.00000 -0.00002 -0.00000 -0.00002 2.11267 A50 2.12569 0.00000 0.00002 0.00000 0.00002 2.12572 A51 2.06748 -0.00000 0.00000 -0.00001 -0.00000 2.06748 A52 2.12259 0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09311 0.00000 0.00000 0.00000 0.00001 2.09312 A54 1.92803 -0.00000 0.00001 -0.00001 0.00000 1.92803 A55 2.14377 0.00001 -0.00001 0.00002 0.00002 2.14378 A56 2.21138 -0.00000 -0.00001 -0.00002 -0.00002 2.21135 A57 1.92336 -0.00000 0.00001 -0.00001 0.00000 1.92336 A58 2.10991 0.00000 -0.00002 0.00001 -0.00001 2.10990 A59 2.24990 0.00000 0.00000 0.00000 0.00001 2.24991 A60 2.06844 -0.00000 0.00001 -0.00001 -0.00000 2.06844 A61 2.08335 -0.00000 -0.00001 -0.00000 -0.00001 2.08334 A62 2.13139 0.00000 0.00000 0.00001 0.00001 2.13140 A63 2.12210 0.00000 0.00001 0.00000 0.00001 2.12211 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07460 -0.00000 -0.00001 0.00000 -0.00001 2.07458 A66 1.99943 -0.00001 0.00001 -0.00002 -0.00001 1.99942 A67 2.12561 0.00000 0.00001 0.00001 0.00002 2.12562 A68 2.15815 0.00000 -0.00002 0.00001 -0.00001 2.15814 A69 2.10863 0.00000 0.00000 0.00000 0.00001 2.10863 A70 2.10045 0.00000 0.00001 0.00000 0.00002 2.10047 A71 2.07408 -0.00000 -0.00002 -0.00000 -0.00002 2.07406 A72 2.10846 -0.00000 0.00001 -0.00001 0.00000 2.10847 A73 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 A74 2.10004 0.00000 -0.00001 0.00000 -0.00001 2.10004 A75 2.09036 0.00000 0.00001 0.00000 0.00001 2.09037 A76 2.09920 -0.00000 -0.00001 0.00000 -0.00001 2.09919 A77 2.09362 -0.00000 0.00000 -0.00000 0.00000 2.09362 A78 2.09051 0.00000 0.00000 0.00001 0.00001 2.09052 A79 2.09974 -0.00000 -0.00000 -0.00001 -0.00001 2.09973 A80 2.09294 -0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09380 -0.00000 -0.00001 -0.00000 -0.00001 2.09379 A82 2.09395 0.00000 0.00001 0.00000 0.00001 2.09396 A83 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A84 3.14116 0.00000 -0.00005 0.00004 -0.00001 3.14115 A85 3.14112 0.00000 0.00012 -0.00013 -0.00002 3.14110 D1 0.00654 0.00000 -0.00001 0.00002 0.00000 0.00655 D2 3.12131 -0.00000 -0.00001 -0.00002 -0.00003 3.12129 D3 -0.00449 0.00000 0.00002 0.00000 0.00003 -0.00446 D4 3.13145 0.00000 0.00004 0.00002 0.00006 3.13151 D5 -2.81381 -0.00000 0.00023 -0.00003 0.00021 -2.81361 D6 -0.73249 0.00000 0.00025 0.00000 0.00025 -0.73224 D7 1.38828 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0.00000 -0.00005 0.00006 0.00000 -3.14020 D26 0.00665 -0.00000 0.00018 -0.00023 -0.00005 0.00660 D27 -3.14061 -0.00000 0.00003 -0.00006 -0.00003 -3.14064 D28 -0.00717 0.00000 -0.00017 0.00024 0.00007 -0.00709 D29 3.13778 0.00000 -0.00002 0.00002 0.00000 3.13778 D30 -0.91226 -0.00000 0.00002 0.00004 0.00006 -0.91220 D31 1.25621 0.00000 0.00004 0.00004 0.00008 1.25630 D32 -2.97882 0.00000 0.00004 0.00004 0.00008 -2.97874 D33 -2.98166 -0.00000 -0.00001 0.00004 0.00003 -2.98163 D34 -0.81318 0.00000 0.00000 0.00005 0.00005 -0.81313 D35 1.23497 -0.00000 0.00000 0.00005 0.00005 1.23502 D36 1.18116 0.00000 0.00002 0.00002 0.00005 1.18120 D37 -2.93355 0.00000 0.00004 0.00003 0.00007 -2.93348 D38 -0.88540 0.00000 0.00004 0.00003 0.00006 -0.88533 D39 1.16848 -0.00000 -0.00014 0.00005 -0.00009 1.16839 D40 -0.91760 -0.00000 -0.00015 0.00008 -0.00007 -0.91767 D41 -3.01951 -0.00000 -0.00014 0.00005 -0.00008 -3.01960 D42 -3.06446 -0.00000 -0.00012 0.00007 -0.00006 -3.06451 D43 1.13264 0.00000 -0.00013 0.00009 -0.00004 1.13260 D44 -0.96927 -0.00000 -0.00012 0.00007 -0.00005 -0.96932 D45 -0.95396 0.00000 -0.00015 0.00011 -0.00004 -0.95400 D46 -3.04004 0.00000 -0.00016 0.00014 -0.00002 -3.04007 D47 1.14123 0.00000 -0.00015 0.00012 -0.00004 1.14119 D48 -3.09435 0.00000 -0.00016 0.00010 -0.00006 -3.09441 D49 0.05209 0.00000 -0.00017 0.00007 -0.00010 0.05199 D50 1.13055 0.00000 -0.00016 0.00009 -0.00007 1.13048 D51 -2.00620 0.00000 -0.00017 0.00007 -0.00010 -2.00630 D52 -0.98717 -0.00000 -0.00013 0.00004 -0.00009 -0.98725 D53 2.15927 -0.00000 -0.00014 0.00001 -0.00013 2.15915 D54 1.12515 0.00000 -0.00009 0.00009 -0.00001 1.12514 D55 -0.97791 0.00000 -0.00009 0.00010 0.00000 -0.97791 D56 -3.06700 0.00000 -0.00010 0.00010 -0.00000 -3.06700 D57 -1.07399 -0.00000 -0.00011 0.00007 -0.00003 -1.07402 D58 3.10614 -0.00000 -0.00010 0.00008 -0.00002 3.10612 D59 1.01705 -0.00000 -0.00011 0.00008 -0.00003 1.01702 D60 -3.11894 0.00000 -0.00009 0.00009 0.00000 -3.11894 D61 1.06118 0.00000 -0.00009 0.00010 0.00001 1.06119 D62 -1.02791 0.00000 -0.00010 0.00010 0.00001 -1.02790 D63 1.94437 0.00000 0.00010 0.00002 0.00012 1.94449 D64 -1.22740 0.00000 0.00010 -0.00001 0.00008 -1.22732 D65 -2.15647 -0.00000 0.00010 0.00002 0.00012 -2.15635 D66 0.95495 -0.00000 0.00010 -0.00001 0.00009 0.95503 D67 -0.09382 -0.00000 0.00008 0.00001 0.00009 -0.09373 D68 3.01759 -0.00000 0.00008 -0.00003 0.00006 3.01765 D69 -0.00032 -0.00000 -0.00001 -0.00002 -0.00004 -0.00036 D70 -3.14102 -0.00000 -0.00001 -0.00002 -0.00003 -3.14105 D71 3.13664 0.00000 -0.00000 0.00000 -0.00000 3.13663 D72 -0.00406 0.00000 -0.00000 0.00001 0.00001 -0.00405 D73 3.14052 0.00000 0.00001 0.00002 0.00003 3.14055 D74 0.00717 0.00000 0.00001 0.00003 0.00004 0.00721 D75 0.00348 -0.00000 0.00000 -0.00001 -0.00000 0.00347 D76 -3.12987 0.00000 -0.00000 0.00001 0.00000 -3.12987 D77 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 D78 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D79 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D80 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D81 -0.00058 0.00000 -0.00000 0.00000 0.00000 -0.00058 D82 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D83 3.13261 -0.00000 0.00001 -0.00001 -0.00000 3.13261 D84 -0.00775 -0.00000 0.00000 -0.00001 -0.00000 -0.00775 D85 0.00188 -0.00000 -0.00003 -0.00002 -0.00005 0.00183 D86 -3.13348 -0.00000 -0.00005 -0.00004 -0.00009 -3.13357 D87 3.13828 -0.00000 0.00002 0.00001 0.00002 3.13830 D88 0.00291 -0.00000 -0.00000 -0.00001 -0.00001 0.00290 D89 -3.02963 -0.00000 -0.00052 -0.00019 -0.00072 -3.03035 D90 0.11265 -0.00000 -0.00052 -0.00020 -0.00072 0.11193 D91 0.11736 -0.00000 -0.00057 -0.00022 -0.00080 0.11656 D92 -3.02354 -0.00000 -0.00057 -0.00023 -0.00081 -3.02434 D93 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D94 0.00159 -0.00000 0.00000 0.00000 0.00001 0.00160 D95 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 D96 -3.14017 -0.00000 0.00000 0.00000 0.00001 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 0.00000 3.14100 D98 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D99 -0.00181 -0.00000 0.00001 -0.00000 0.00000 -0.00180 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13571 -0.00000 -0.00003 -0.00001 -0.00004 -3.13575 D102 0.01331 -0.00000 -0.00006 -0.00002 -0.00008 0.01323 D103 0.00519 -0.00000 -0.00003 -0.00000 -0.00003 0.00516 D104 -3.12897 -0.00000 -0.00006 -0.00001 -0.00007 -3.12904 D105 3.13684 0.00000 0.00002 0.00001 0.00003 3.13687 D106 -0.00298 0.00000 0.00002 0.00001 0.00003 -0.00295 D107 -0.00408 -0.00000 0.00002 -0.00000 0.00002 -0.00406 D108 3.13929 -0.00000 0.00003 -0.00000 0.00002 3.13931 D109 -0.00285 0.00000 0.00002 0.00000 0.00002 -0.00283 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13143 0.00000 0.00005 0.00001 0.00006 3.13148 D112 -0.00650 0.00000 0.00003 0.00001 0.00003 -0.00647 D113 0.00065 -0.00000 -0.00001 0.00000 -0.00000 0.00064 D114 -3.13973 0.00000 -0.00001 -0.00000 -0.00001 -3.13974 D115 3.14044 -0.00000 -0.00001 0.00000 -0.00000 3.14043 D116 0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00006 D117 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D118 -3.14086 -0.00000 -0.00001 0.00000 -0.00001 -3.14086 D119 3.13727 0.00000 0.00002 0.00000 0.00002 3.13729 D120 -0.00291 -0.00000 0.00001 0.00000 0.00002 -0.00290 D121 0.00177 0.00000 -0.00001 -0.00000 -0.00001 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14104 0.00000 -0.00001 0.00000 -0.00000 -3.14104 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002423 0.000006 NO RMS Displacement 0.000396 0.000004 NO Predicted change in Energy=-7.099561D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.741838 2.565270 2 9 0 -3.544164 -1.096447 1.742116 3 9 0 -7.012049 -1.095828 -1.396358 4 8 0 -0.865240 0.258883 -1.277730 5 7 0 -2.115765 2.041448 0.697548 6 7 0 1.541358 -1.027674 0.241608 7 7 0 -1.824877 2.732753 -0.429113 8 7 0 -3.465857 3.761192 0.714671 9 7 0 8.631180 0.989663 -1.646246 10 6 0 -1.554596 -0.222169 -0.147351 11 6 0 -0.891183 -1.573717 0.259412 12 6 0 -1.418951 0.803681 1.001049 13 6 0 -3.034143 -0.459394 -0.479845 14 6 0 -0.807524 -2.534064 -0.930912 15 6 0 0.474747 -1.398856 0.874299 16 6 0 -3.958778 -0.882633 0.470428 17 6 0 -3.520398 -0.262696 -1.771203 18 6 0 2.647275 -0.984001 1.066611 19 6 0 -5.295184 -1.104205 0.198068 20 6 0 -4.854894 -0.471837 -2.097412 21 6 0 -3.096467 2.669282 1.360804 22 6 0 2.403768 -1.338074 2.362368 23 6 0 -5.719131 -0.888956 -1.101632 24 6 0 3.943356 -0.568754 0.499264 25 6 0 -2.662190 3.751274 -0.374563 26 6 0 5.124312 -0.629621 1.247534 27 6 0 4.001729 -0.100901 -0.817511 28 6 0 6.330668 -0.229431 0.701457 29 6 0 5.203619 0.300922 -1.374471 30 6 0 6.375344 0.239207 -0.615424 31 6 0 7.623446 0.654277 -1.186123 32 1 0 -1.536324 -2.013608 1.023610 33 1 0 -0.361679 1.030353 1.145518 34 1 0 -1.833284 0.414878 1.929433 35 1 0 -0.149870 -2.126986 -1.698415 36 1 0 -1.795319 -2.699170 -1.365167 37 1 0 -0.410337 -3.498133 -0.606180 38 1 0 -1.056668 1.212909 -1.357055 39 1 0 -2.821397 0.055872 -2.533920 40 1 0 -5.975949 -1.431954 0.973070 41 1 0 -5.224370 -0.317175 -3.103720 42 1 0 -3.498955 2.304282 2.294850 43 1 0 3.089950 -1.378570 3.194463 44 1 0 -2.688133 4.508807 -1.144846 45 1 0 5.108657 -0.999167 2.266223 46 1 0 3.088517 -0.055792 -1.397171 47 1 0 7.240096 -0.280986 1.288641 48 1 0 5.239239 0.663773 -2.395165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417793 0.000000 3 F 8.736726 4.677205 0.000000 4 O 4.623215 4.258289 6.295440 0.000000 5 N 5.099300 3.602476 6.180659 2.939911 0.000000 6 N 2.557114 5.302715 8.709095 3.123353 4.796034 7 N 5.967249 4.725776 6.519229 2.785874 1.353471 8 N 7.173894 4.965726 6.373583 4.795731 2.186449 9 N 9.345710 12.809054 15.783610 9.531623 11.049727 10 C 3.869071 2.879726 5.666311 1.408681 2.480469 11 C 2.834115 3.076443 6.358848 2.392050 3.842003 12 C 3.690825 2.945539 6.374829 2.407537 1.452491 13 C 5.022160 2.367080 4.131437 2.420059 2.912711 14 C 3.907762 4.086688 6.386023 2.814990 5.029781 15 C 1.746910 4.122644 7.829420 3.029008 4.310184 16 C 5.223071 1.354552 3.585081 3.732170 3.463890 17 C 6.261964 3.610971 3.609189 2.750531 3.657432 18 C 2.535249 6.229194 9.969014 4.402097 5.654741 19 C 6.521538 2.334570 2.343051 4.864195 4.500369 20 C 7.399058 4.104890 2.352480 4.138014 4.650938 21 C 5.974006 3.811371 6.091780 4.213106 1.340097 22 C 1.716310 5.985064 10.141218 5.146552 5.883790 23 C 7.483149 3.586145 1.342124 4.990872 4.980819 24 C 3.981800 7.608291 11.130682 5.192811 6.600411 25 C 7.102561 5.362706 6.592400 4.030079 2.090815 26 C 4.703770 8.695114 12.429753 6.560574 7.736654 27 C 4.972178 8.030149 11.073764 4.901901 6.656485 28 C 6.076777 9.967296 13.534385 7.479086 8.746379 29 C 6.288629 9.390924 12.295281 6.069776 7.803594 30 C 6.760785 10.282928 13.476441 7.270839 8.779003 31 C 8.190598 11.677119 14.741260 8.498383 10.016221 32 H 2.769254 2.321390 6.056577 3.303140 4.109203 33 H 3.306381 3.873941 7.430289 2.592464 2.073598 34 H 3.423274 2.290480 6.337406 3.353705 2.059871 35 H 4.374190 4.941709 6.945791 2.526083 5.194345 36 H 4.778426 3.909268 5.457650 3.102058 5.179859 37 H 3.805843 4.593850 7.069515 3.843577 5.940972 38 H 5.231829 4.596261 6.387360 0.976271 2.455515 39 H 6.478749 4.487172 4.492440 2.333619 3.857826 40 H 6.916849 2.572465 2.607810 5.834756 5.200140 41 H 8.356822 5.187725 2.591753 4.761102 5.447584 42 H 5.872049 3.445653 6.125977 4.887070 2.129242 43 H 2.452044 6.797086 11.099818 6.190743 6.710483 44 H 8.040063 6.362878 7.083180 4.626279 3.132073 45 H 4.433532 8.669225 12.662359 7.059018 7.993645 46 H 4.901189 7.411514 10.153970 3.968058 5.989225 47 H 6.775767 10.824550 14.525730 8.519049 9.657911 48 H 7.110836 9.867300 12.417240 6.219104 8.096847 6 7 8 9 10 6 N 0.000000 7 N 5.091387 0.000000 8 N 6.944726 2.249164 0.000000 9 N 7.609154 10.670001 12.633037 0.000000 10 C 3.222586 2.980605 4.501462 10.366546 0.000000 11 C 2.493138 4.459993 5.941166 10.043797 1.559569 12 C 3.562870 2.435458 3.608144 10.394609 1.545830 13 C 4.666760 3.413899 4.407560 11.812707 1.534890 14 C 3.026758 5.387595 7.028864 10.100371 2.552831 15 C 1.294501 4.904829 6.494608 8.864851 2.558631 16 C 5.506804 4.293452 4.676295 12.903211 2.568648 17 C 5.500725 3.694417 4.730139 12.216582 2.550081 18 C 1.380431 6.004298 7.746683 6.860180 4.439573 19 C 6.837109 5.211395 5.223543 14.203148 3.858665 20 C 6.833155 4.715254 5.268374 13.572536 3.841489 21 C 6.035686 2.196536 1.321440 12.222978 3.607269 22 C 2.310351 6.499650 7.947951 7.763247 4.817944 23 C 7.385000 5.360436 5.477232 14.482998 4.324188 24 C 2.458982 6.710764 8.584362 5.385867 5.546685 25 C 6.394359 1.319641 1.353665 11.695464 4.131179 26 C 3.742712 7.899870 9.661997 4.826403 6.835169 27 C 2.834443 6.490746 8.545653 4.827831 5.597908 28 C 4.877105 8.750180 10.578145 3.505746 7.930822 29 C 4.217705 7.497151 9.565448 3.506623 6.888608 30 C 5.070199 8.572987 10.536734 2.591250 7.957130 31 C 6.469866 9.703810 11.672128 1.157465 9.278128 32 H 3.325014 4.972083 6.096462 10.932791 2.140265 33 H 2.945178 2.742003 4.156805 9.416322 2.159484 34 H 4.039544 3.306865 3.916473 11.073431 2.190097 35 H 2.798648 5.294699 7.175610 9.317890 2.829732 36 H 4.063131 5.512065 6.989470 11.063380 2.770660 37 H 3.260525 6.391887 7.986153 10.147466 3.500256 38 H 3.784928 1.939368 4.073080 9.694735 1.941846 39 H 5.283111 3.548093 4.969715 11.524820 2.716212 40 H 7.563622 6.045022 5.773742 15.036398 4.718822 41 H 7.580970 5.292650 5.857095 13.993153 4.713426 42 H 6.381418 3.225849 2.149569 12.821882 4.015947 43 H 3.352703 7.361305 8.691670 7.729568 5.837533 44 H 7.103765 2.100441 2.149787 11.864343 4.966089 45 H 4.101890 8.322617 9.929281 5.627702 7.129376 46 H 2.454354 5.731891 7.873313 5.645895 4.811262 47 H 5.842041 9.706032 11.458014 3.487582 8.911350 48 H 4.846430 7.618909 9.749039 3.488890 7.210670 11 12 13 14 15 11 C 0.000000 12 C 2.545700 0.000000 13 C 2.525964 2.529279 0.000000 14 C 1.531711 3.904723 3.076614 0.000000 15 C 1.508120 2.907460 3.876674 2.488313 0.000000 16 C 3.151550 3.094501 1.391797 3.823791 4.481712 17 C 3.571407 3.638492 1.393822 3.636604 4.924502 18 C 3.676957 4.442330 5.911451 4.281171 2.220128 19 C 4.429383 4.394314 2.446968 4.843365 5.816890 20 C 4.741283 4.799282 2.435531 4.689851 6.172155 21 C 4.907075 2.534552 3.630494 6.129114 5.435072 22 C 3.915949 4.588408 6.198478 4.752734 2.437041 23 C 5.062649 5.077188 2.789319 5.182606 6.521381 24 C 4.943708 5.557850 7.046709 5.336545 3.586220 25 C 5.647470 3.482277 4.228376 6.576837 6.158236 26 C 6.168783 6.702940 8.341056 6.599941 4.727525 27 C 5.222025 5.788713 7.053087 5.390924 4.121470 28 C 7.359188 7.823917 9.441825 7.676572 5.974048 29 C 6.582587 7.053672 8.321008 6.660911 5.505311 30 C 7.540189 7.980141 9.436359 7.706112 6.302347 31 C 8.919217 9.304352 10.738868 9.017311 7.717810 32 H 1.092570 2.819823 2.630479 2.149926 2.108227 33 H 2.801203 1.090906 3.464566 4.149146 2.583452 34 H 2.762432 1.088457 2.830377 4.234385 3.119286 35 H 2.165349 4.181684 3.547507 1.089625 2.745756 36 H 2.173330 4.243889 2.708334 1.091593 3.443722 37 H 2.164218 4.701712 4.016747 1.092079 2.717012 38 H 3.225777 2.420613 2.734320 3.779350 3.761049 39 H 3.766164 3.875833 2.128377 3.651450 4.959511 40 H 5.136560 5.075932 3.422142 5.617153 6.451537 41 H 5.627261 5.708473 3.420825 5.398539 7.033818 42 H 5.097290 2.872655 3.943715 6.407725 5.614402 43 H 4.949952 5.468407 7.200690 5.791735 3.496121 44 H 6.496004 4.465831 5.024437 7.292770 6.998659 45 H 6.352596 6.889165 8.610310 6.897737 4.854928 46 H 4.570162 5.177588 6.204140 4.640945 3.714188 47 H 8.297480 8.731455 10.426858 8.646790 6.869590 48 H 7.045226 7.475649 8.566143 6.995251 6.135488 16 17 18 19 20 16 C 0.000000 17 C 2.366730 0.000000 18 C 6.633675 6.827419 0.000000 19 C 1.381758 2.781372 7.990711 0.000000 20 C 2.750560 1.389615 8.158179 2.421358 0.000000 21 C 3.761974 4.311112 6.813487 4.519460 4.991788 22 C 6.653485 7.303327 1.365155 8.000797 8.563187 23 C 2.360139 2.382216 8.643324 1.383937 1.382922 24 C 7.908418 7.807452 1.474497 9.258945 9.173948 25 C 4.885514 4.335791 7.258803 5.553039 5.060714 26 C 9.119783 9.163974 2.508791 10.482963 10.526068 27 C 8.101825 7.584069 2.482807 9.405882 8.956311 28 C 10.312747 10.156705 3.777579 11.669579 11.532963 29 C 9.420933 8.751202 3.760958 10.708507 10.114024 30 C 10.451396 9.975642 4.268956 11.775727 11.349895 31 C 11.800600 11.196803 5.702723 13.111035 12.562147 32 H 2.730091 3.848794 4.308647 3.954436 4.809443 33 H 4.129695 4.489626 3.621830 5.458340 5.741267 34 H 2.886166 4.123125 4.772497 4.158123 5.111933 35 H 4.556322 3.852445 4.095827 5.578260 5.003595 36 H 3.368942 3.012833 5.347147 4.151707 3.854632 37 H 4.537771 4.636573 4.297450 5.499040 5.579993 38 H 4.019109 2.901533 4.941636 5.074686 4.220546 39 H 3.346720 1.082509 6.629595 3.863827 2.145722 40 H 2.150205 3.863668 8.635357 1.082353 3.406824 41 H 3.833537 2.163814 8.933035 3.395031 1.083093 42 H 3.700863 4.808600 7.077960 4.386425 5.370044 43 H 7.573037 8.342644 2.208936 8.908655 9.588881 44 H 5.769859 4.883875 7.970449 6.332933 5.514439 45 H 9.244287 9.555301 2.738193 10.607931 10.889983 46 H 7.337300 6.622724 2.669549 8.598280 7.985062 47 H 11.244832 11.187101 4.651617 12.609532 12.561471 48 H 9.757382 8.830567 4.627886 10.992027 10.162174 21 22 23 24 25 21 C 0.000000 22 C 6.878563 0.000000 23 C 5.059942 8.842086 0.000000 24 C 7.796553 2.536404 9.799441 0.000000 25 C 2.090647 7.684802 5.604039 7.940998 0.000000 26 C 8.858714 3.024255 11.098022 1.399382 9.080366 27 C 7.924857 3.767720 9.756888 1.398639 7.709946 28 C 9.884744 4.405481 12.201793 2.419769 9.893196 29 C 9.054407 4.948681 10.990756 2.419810 8.647294 30 C 9.976269 5.208501 12.156705 2.794619 9.698951 31 C 11.201054 6.618632 13.431792 4.228403 10.772387 32 H 4.947444 4.215797 4.824662 5.691172 6.037907 33 H 3.195545 3.838993 6.118474 4.637684 3.873811 34 H 2.645999 4.605745 5.097758 6.031790 4.138481 35 H 6.406672 4.861420 5.736334 4.900243 6.528267 36 H 6.159885 5.777493 4.329275 6.398997 6.583387 37 H 7.008661 4.625723 5.936040 5.362640 7.594629 38 H 3.697101 5.684738 5.120706 5.623210 3.160108 39 H 4.698346 7.295141 3.367642 7.439909 4.283010 40 H 5.026121 8.494623 2.159905 9.968060 6.297854 41 H 5.777446 9.439748 2.140112 9.853527 5.528594 42 H 1.080585 6.936387 5.163530 8.177192 3.149560 43 H 7.617032 1.079290 9.813055 2.940783 8.493548 44 H 3.135103 8.509643 6.190691 8.512424 1.080678 45 H 9.033347 2.727733 11.339999 2.159937 9.482958 46 H 7.299760 4.030789 8.851902 2.142509 6.972095 47 H 10.749597 5.065609 13.191838 3.402120 10.820381 48 H 9.360201 5.889092 11.143162 3.402374 8.720554 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383346 2.783477 0.000000 29 C 2.783363 1.384271 2.420949 0.000000 30 C 2.406358 2.406358 1.398497 1.397462 0.000000 31 C 3.717089 3.717929 2.452585 2.452732 1.433784 32 H 6.806588 6.141515 8.073205 7.518954 8.387854 33 H 5.732540 4.916558 6.824350 6.152638 7.008160 34 H 7.068530 6.469861 8.280892 7.774752 8.595856 35 H 6.223963 4.702849 7.166414 5.887234 7.024967 36 H 7.680530 6.376260 8.740836 7.614839 8.715269 37 H 6.503611 5.572447 7.604964 6.821993 7.746822 38 H 6.955812 5.254007 7.803241 6.326391 7.532126 39 H 8.826301 7.037449 9.711301 8.112044 9.396504 40 H 11.132604 10.224086 12.368212 11.554071 12.564654 41 H 11.230595 9.507598 12.165771 10.588451 11.876639 42 H 9.168719 8.469473 10.275218 9.654645 10.499334 43 H 2.913775 4.308099 4.247099 5.306924 5.284530 44 H 9.652006 8.130855 10.353671 8.946439 10.032765 45 H 1.083760 3.397291 2.129389 3.867027 3.382596 46 H 3.386474 1.082587 3.865997 2.145091 3.391369 47 H 2.144709 3.867213 1.083745 3.402650 2.154963 48 H 3.867212 2.145960 3.402661 1.083856 2.153710 31 32 33 34 35 31 C 0.000000 32 H 9.792952 0.000000 33 H 8.327076 3.265019 0.000000 34 H 9.959605 2.608877 1.777345 0.000000 35 H 8.271778 3.056882 4.254598 4.738800 0.000000 36 H 9.999539 2.498665 4.718919 4.533555 1.773683 37 H 9.062036 2.475455 4.855718 4.875014 1.772248 38 H 8.699751 4.038322 2.603691 3.470012 3.477601 39 H 10.548431 4.311633 4.531897 4.585496 3.549647 40 H 13.926881 4.477851 6.132921 4.635417 6.446945 41 H 13.026406 5.789164 6.596789 6.112937 5.567840 42 H 11.770620 4.910412 3.575803 2.545160 6.840956 43 H 6.623789 5.149591 4.681327 5.390268 5.915811 44 H 11.008531 6.969272 4.770513 5.190589 7.126216 45 H 4.580036 6.835858 5.941339 7.092496 6.681500 46 H 4.595031 5.575158 4.421406 5.959191 3.855872 47 H 2.673226 8.949736 7.715380 9.122559 8.181798 48 H 2.673259 8.047648 6.636346 8.293652 6.108706 36 37 38 39 40 36 H 0.000000 37 H 1.769909 0.000000 38 H 3.981210 4.814091 0.000000 39 H 3.163712 4.707477 2.416199 0.000000 40 H 4.954882 6.143222 6.051785 4.946090 0.000000 41 H 4.522704 6.287377 4.770926 2.497622 4.292764 42 H 6.429046 7.184954 4.526839 5.369494 4.673549 43 H 6.811759 5.584751 6.680309 8.355599 9.334236 44 H 7.266401 8.342038 3.683700 4.666468 7.112520 45 H 7.983852 6.704836 7.485497 9.329536 11.168171 46 H 5.553407 4.971655 4.335179 6.019282 9.469763 47 H 9.722605 8.512902 8.835595 10.768431 13.269822 48 H 7.864813 7.241521 6.404504 8.084717 11.896113 41 42 43 44 45 41 H 0.000000 42 H 6.244490 0.000000 43 H 10.484350 7.601735 0.000000 44 H 5.793081 4.165198 9.320786 0.000000 45 H 11.665027 9.219793 2.254053 10.137214 0.000000 46 H 8.490273 7.911749 4.778373 7.366744 4.288517 47 H 13.215789 11.091587 4.696867 11.288654 2.452444 48 H 10.533348 10.052042 6.327285 8.898921 4.950854 46 47 48 46 H 0.000000 47 H 4.949738 0.000000 48 H 2.477774 4.297258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746571 0.0627216 0.0596014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2967616744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000006 -0.000039 0.000008 Rot= 1.000000 -0.000014 -0.000002 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3456 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3314 2885. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576281 A.U. after 6 cycles NFock= 6 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 -0.000003903 -0.000001025 -0.000014207 2 9 -0.000000973 -0.000000220 -0.000003116 3 9 0.000000614 0.000001646 0.000002091 4 8 0.000008523 -0.000000044 -0.000002367 5 7 0.000001150 -0.000002128 0.000016134 6 7 0.000007852 0.000003704 0.000001852 7 7 0.000004023 0.000007194 -0.000000614 8 7 0.000011077 -0.000006764 -0.000002239 9 7 -0.000002839 0.000000531 -0.000002364 10 6 -0.000004073 -0.000002078 0.000006214 11 6 0.000000318 -0.000001684 -0.000003375 12 6 -0.000002214 0.000001049 -0.000000659 13 6 -0.000002025 0.000003536 -0.000016266 14 6 0.000001729 -0.000003737 -0.000008369 15 6 -0.000002338 -0.000005361 0.000012826 16 6 -0.000008085 -0.000005680 0.000011519 17 6 0.000002384 0.000002771 0.000005175 18 6 -0.000010727 -0.000003156 -0.000008579 19 6 0.000008280 0.000000647 0.000006444 20 6 -0.000007818 -0.000000468 0.000004318 21 6 -0.000001611 -0.000010904 0.000005830 22 6 0.000007085 -0.000002405 0.000005240 23 6 0.000001378 0.000003417 -0.000011608 24 6 0.000004475 -0.000000990 -0.000000730 25 6 -0.000012690 0.000008819 0.000005282 26 6 0.000004904 0.000001852 -0.000002349 27 6 -0.000001911 0.000002198 -0.000008631 28 6 -0.000005370 -0.000004148 0.000004639 29 6 0.000000881 -0.000000257 0.000005624 30 6 0.000000287 0.000002529 -0.000010929 31 6 0.000001497 0.000003920 0.000004590 32 1 0.000002697 -0.000001015 -0.000001562 33 1 0.000000275 -0.000001842 0.000000264 34 1 -0.000000587 -0.000002464 0.000000592 35 1 -0.000001003 0.000002980 -0.000000240 36 1 0.000000401 0.000002545 -0.000002087 37 1 -0.000001802 0.000001030 -0.000003129 38 1 -0.000003383 0.000003028 0.000000893 39 1 0.000001464 0.000002327 0.000002392 40 1 -0.000000927 -0.000001813 -0.000000841 41 1 -0.000001503 0.000003166 0.000000716 42 1 0.000000012 0.000000729 0.000005422 43 1 0.000001985 -0.000004022 -0.000003581 44 1 0.000000906 0.000001114 0.000004275 45 1 0.000000342 -0.000002034 -0.000001558 46 1 0.000000520 0.000001362 0.000000999 47 1 0.000001605 -0.000001100 -0.000001929 48 1 -0.000000885 0.000003246 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016266 RMS 0.000004932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011960 RMS 0.000002369 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= -9.62D-09 DEPred=-7.10D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.66D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00290 0.00342 0.00430 0.00701 Eigenvalues --- 0.00747 0.01015 0.01277 0.01465 0.01530 Eigenvalues --- 0.01723 0.01816 0.01923 0.02023 0.02107 Eigenvalues --- 0.02120 0.02172 0.02178 0.02203 0.02210 Eigenvalues --- 0.02211 0.02221 0.02236 0.02239 0.02241 Eigenvalues --- 0.02266 0.02274 0.02303 0.02310 0.02320 Eigenvalues --- 0.02459 0.02498 0.02529 0.02972 0.03183 Eigenvalues --- 0.03891 0.04816 0.04928 0.05393 0.05590 Eigenvalues --- 0.05690 0.05866 0.05980 0.06669 0.07032 Eigenvalues --- 0.07142 0.08120 0.08663 0.09398 0.12823 Eigenvalues --- 0.14907 0.15723 0.15939 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16006 Eigenvalues --- 0.16044 0.16077 0.16123 0.16535 0.17135 Eigenvalues --- 0.17717 0.19106 0.19892 0.22021 0.22316 Eigenvalues --- 0.22763 0.22951 0.23573 0.23958 0.24080 Eigenvalues --- 0.24273 0.24700 0.24875 0.24988 0.25020 Eigenvalues --- 0.25216 0.25372 0.25973 0.26140 0.26929 Eigenvalues --- 0.27259 0.27805 0.28645 0.29399 0.31367 Eigenvalues --- 0.32172 0.32926 0.33555 0.34568 0.34661 Eigenvalues --- 0.34736 0.34748 0.34814 0.34993 0.35366 Eigenvalues --- 0.35466 0.35522 0.35544 0.35560 0.35624 Eigenvalues --- 0.35703 0.35722 0.35939 0.36111 0.36267 Eigenvalues --- 0.36414 0.40631 0.42145 0.42338 0.42781 Eigenvalues --- 0.42918 0.43324 0.45028 0.46053 0.46861 Eigenvalues --- 0.46874 0.47142 0.47576 0.48017 0.48175 Eigenvalues --- 0.48820 0.48958 0.49908 0.51958 0.52726 Eigenvalues --- 0.53008 0.54142 0.56032 0.57175 0.61402 Eigenvalues --- 0.63731 0.66763 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.12189988D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18903 -1.18903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054140 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00001 -0.00002 -0.00002 -0.00004 3.30115 R2 3.24336 0.00000 -0.00000 0.00001 0.00000 3.24336 R3 2.55973 -0.00000 -0.00000 -0.00000 -0.00001 2.55973 R4 2.53625 -0.00000 0.00002 -0.00001 0.00002 2.53626 R5 2.66202 0.00001 0.00002 0.00000 0.00002 2.66204 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55769 0.00001 0.00001 0.00001 0.00002 2.55771 R8 2.74481 -0.00000 0.00001 -0.00000 0.00001 2.74482 R9 2.53242 -0.00000 -0.00001 -0.00000 -0.00001 2.53240 R10 2.44625 0.00000 -0.00001 0.00001 0.00000 2.44625 R11 2.60864 -0.00001 -0.00000 -0.00001 -0.00001 2.60863 R12 2.49376 0.00000 0.00000 0.00000 0.00000 2.49376 R13 2.49716 0.00000 0.00001 -0.00000 0.00001 2.49717 R14 2.55806 -0.00001 -0.00001 -0.00001 -0.00001 2.55804 R15 2.18729 -0.00000 -0.00001 0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00002 0.00000 -0.00001 2.94715 R17 2.92119 0.00000 -0.00002 0.00002 -0.00000 2.92119 R18 2.90052 0.00001 -0.00001 0.00002 0.00001 2.90053 R19 2.89451 0.00000 -0.00000 0.00001 0.00001 2.89452 R20 2.84993 0.00000 -0.00000 0.00001 0.00000 2.84994 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00001 -0.00001 0.00001 2.05689 R24 2.63012 0.00001 -0.00000 0.00001 0.00001 2.63013 R25 2.63394 -0.00001 -0.00001 -0.00001 -0.00001 2.63393 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00001 -0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61114 -0.00001 0.00002 -0.00001 0.00000 2.61115 R30 2.62599 0.00000 0.00000 0.00001 0.00001 2.62600 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57977 0.00000 0.00001 0.00000 0.00001 2.57978 R33 2.78640 0.00000 -0.00000 0.00001 0.00001 2.78640 R34 2.61526 0.00001 -0.00002 0.00001 -0.00000 2.61526 R35 2.04535 0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61334 -0.00001 -0.00000 -0.00001 -0.00001 2.61333 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64445 0.00000 0.00000 0.00000 0.00000 2.64445 R41 2.64304 0.00000 -0.00001 0.00000 -0.00000 2.64304 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61415 -0.00000 -0.00001 -0.00000 -0.00001 2.61414 R44 2.04801 0.00000 0.00001 -0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R47 2.64278 0.00000 -0.00001 0.00001 0.00000 2.64278 R48 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64082 -0.00000 -0.00001 -0.00000 -0.00001 2.64081 R50 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R51 2.70946 -0.00000 0.00001 -0.00001 0.00000 2.70946 A1 1.56108 0.00000 -0.00000 0.00001 0.00001 1.56109 A2 1.87859 -0.00000 0.00003 -0.00003 0.00000 1.87859 A3 2.10144 0.00000 -0.00002 0.00002 -0.00001 2.10143 A4 1.90708 -0.00000 -0.00001 0.00001 -0.00000 1.90708 A5 2.27431 -0.00000 0.00003 -0.00002 0.00001 2.27432 A6 1.95743 0.00000 0.00000 0.00001 0.00001 1.95744 A7 1.79614 0.00000 0.00001 -0.00000 0.00001 1.79615 A8 1.79408 0.00001 0.00001 0.00002 0.00002 1.79410 A9 1.87241 -0.00000 0.00001 -0.00002 -0.00001 1.87240 A10 1.90347 0.00000 0.00001 0.00000 0.00001 1.90348 A11 1.92908 0.00000 -0.00003 0.00002 -0.00001 1.92907 A12 1.92199 0.00000 0.00003 -0.00003 0.00000 1.92199 A13 1.90986 0.00000 0.00002 0.00000 0.00002 1.90988 A14 1.92632 -0.00000 -0.00004 0.00003 -0.00001 1.92631 A15 1.94324 -0.00000 -0.00002 0.00001 -0.00001 1.94323 A16 1.97266 0.00000 0.00003 -0.00002 0.00001 1.97267 A17 1.85476 0.00000 0.00003 -0.00001 0.00002 1.85478 A18 1.91779 0.00000 0.00002 -0.00000 0.00002 1.91781 A19 1.90009 0.00000 -0.00002 0.00001 -0.00001 1.90008 A20 1.87163 -0.00000 -0.00003 0.00001 -0.00003 1.87160 A21 1.94786 0.00001 -0.00001 0.00004 0.00003 1.94789 A22 1.89183 -0.00000 -0.00002 0.00001 -0.00001 1.89182 A23 1.87549 -0.00000 0.00002 -0.00002 -0.00001 1.87549 A24 1.89792 -0.00000 0.00002 -0.00001 0.00001 1.89793 A25 1.94249 -0.00000 -0.00001 -0.00002 -0.00003 1.94246 A26 1.90730 0.00000 0.00001 -0.00001 -0.00000 1.90730 A27 2.14062 -0.00000 -0.00001 -0.00000 -0.00001 2.14061 A28 2.11201 0.00000 -0.00000 0.00000 0.00000 2.11201 A29 2.03054 0.00000 0.00001 -0.00000 0.00001 2.03055 A30 1.92422 -0.00000 -0.00000 -0.00001 -0.00001 1.92421 A31 1.93324 -0.00000 -0.00001 -0.00000 -0.00001 1.93323 A32 1.92013 -0.00000 0.00001 -0.00000 0.00001 1.92014 A33 1.89913 0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89625 0.00000 -0.00000 0.00001 0.00001 1.89626 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00001 -0.00001 -0.00000 1.98287 A37 2.11014 0.00000 -0.00004 0.00002 -0.00002 2.11012 A38 2.18982 -0.00000 0.00003 -0.00001 0.00002 2.18985 A39 2.07790 0.00000 0.00001 -0.00000 0.00001 2.07791 A40 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 A41 2.16123 -0.00000 -0.00001 -0.00000 -0.00001 2.16122 A42 2.13090 0.00000 -0.00001 0.00000 -0.00000 2.13090 A43 2.05901 -0.00000 -0.00000 -0.00001 -0.00002 2.05899 A44 2.09324 0.00000 0.00001 0.00001 0.00002 2.09326 A45 2.00001 0.00000 -0.00001 0.00000 -0.00000 2.00000 A46 2.07505 0.00000 -0.00001 0.00001 -0.00001 2.07504 A47 2.20812 -0.00000 0.00002 -0.00001 0.00001 2.20813 A48 2.04480 0.00000 -0.00001 0.00000 -0.00000 2.04480 A49 2.11267 0.00000 -0.00002 0.00001 -0.00001 2.11266 A50 2.12572 -0.00000 0.00003 -0.00002 0.00001 2.12573 A51 2.06748 -0.00000 -0.00001 0.00000 -0.00001 2.06747 A52 2.12259 0.00000 -0.00000 0.00001 0.00000 2.12259 A53 2.09312 -0.00000 0.00001 -0.00001 0.00000 2.09312 A54 1.92803 -0.00000 0.00001 -0.00001 -0.00001 1.92802 A55 2.14378 0.00000 0.00002 0.00001 0.00003 2.14382 A56 2.21135 -0.00000 -0.00003 0.00000 -0.00002 2.21133 A57 1.92336 -0.00000 0.00000 -0.00001 -0.00001 1.92335 A58 2.10990 0.00000 -0.00001 0.00001 0.00000 2.10991 A59 2.24991 0.00000 0.00001 0.00000 0.00001 2.24991 A60 2.06844 -0.00000 -0.00000 -0.00001 -0.00001 2.06844 A61 2.08334 0.00000 -0.00001 0.00001 -0.00001 2.08333 A62 2.13140 0.00000 0.00002 -0.00000 0.00001 2.13142 A63 2.12211 -0.00000 0.00001 0.00000 0.00001 2.12212 A64 2.08649 0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 0.00000 -0.00001 0.00000 -0.00001 2.07457 A66 1.99942 -0.00001 -0.00001 -0.00001 -0.00002 1.99940 A67 2.12562 0.00000 0.00002 -0.00001 0.00001 2.12563 A68 2.15814 0.00000 -0.00001 0.00002 0.00001 2.15815 A69 2.10863 0.00000 0.00001 -0.00000 0.00001 2.10864 A70 2.10047 -0.00000 0.00002 -0.00000 0.00002 2.10048 A71 2.07406 0.00000 -0.00002 0.00000 -0.00002 2.07404 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A73 2.07468 0.00000 0.00000 -0.00001 -0.00000 2.07468 A74 2.10004 0.00000 -0.00001 0.00001 0.00000 2.10004 A75 2.09037 0.00000 0.00001 -0.00000 0.00001 2.09038 A76 2.09919 0.00000 -0.00001 0.00001 -0.00000 2.09919 A77 2.09362 -0.00000 0.00000 -0.00001 -0.00001 2.09361 A78 2.09052 0.00000 0.00001 0.00000 0.00001 2.09053 A79 2.09973 -0.00000 -0.00001 -0.00000 -0.00001 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09379 -0.00000 -0.00002 0.00000 -0.00002 2.09377 A82 2.09396 -0.00000 0.00001 -0.00000 0.00001 2.09397 A83 2.09543 0.00000 0.00000 0.00000 0.00001 2.09544 A84 3.14115 0.00000 -0.00001 0.00004 0.00002 3.14117 A85 3.14110 0.00000 -0.00002 0.00006 0.00004 3.14114 D1 0.00655 -0.00000 0.00000 -0.00001 -0.00001 0.00654 D2 3.12129 0.00000 -0.00003 0.00005 0.00001 3.12130 D3 -0.00446 -0.00000 0.00003 -0.00003 0.00000 -0.00446 D4 3.13151 0.00000 0.00008 0.00001 0.00009 3.13160 D5 -2.81361 -0.00000 0.00025 -0.00015 0.00009 -2.81351 D6 -0.73224 -0.00000 0.00030 -0.00020 0.00010 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0.00001 0.00008 0.00009 1.06128 D62 -1.02790 0.00000 0.00001 0.00008 0.00009 -1.02781 D63 1.94449 -0.00000 0.00014 -0.00008 0.00006 1.94455 D64 -1.22732 0.00000 0.00010 -0.00002 0.00008 -1.22723 D65 -2.15635 -0.00000 0.00015 -0.00008 0.00006 -2.15628 D66 0.95503 -0.00000 0.00010 -0.00001 0.00009 0.95512 D67 -0.09373 -0.00000 0.00011 -0.00006 0.00005 -0.09368 D68 3.01765 0.00000 0.00007 0.00000 0.00007 3.01772 D69 -0.00036 0.00000 -0.00005 0.00002 -0.00003 -0.00039 D70 -3.14105 -0.00000 -0.00004 -0.00000 -0.00004 -3.14109 D71 3.13663 0.00000 -0.00000 0.00001 0.00001 3.13665 D72 -0.00405 0.00000 0.00001 -0.00001 -0.00000 -0.00405 D73 3.14055 0.00000 0.00004 -0.00001 0.00003 3.14058 D74 0.00721 0.00000 0.00004 -0.00001 0.00004 0.00725 D75 0.00347 -0.00000 -0.00000 -0.00000 -0.00001 0.00347 D76 -3.12987 -0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13909 -0.00000 -0.00000 -0.00001 -0.00001 -3.13910 D78 0.00266 -0.00000 -0.00000 -0.00001 -0.00001 0.00265 D79 0.00161 0.00000 -0.00001 0.00001 0.00000 0.00161 D80 -3.13982 0.00000 -0.00001 0.00001 -0.00000 -3.13982 D81 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D82 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D83 3.13261 -0.00000 -0.00000 0.00000 0.00000 3.13261 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00001 -0.00776 D85 0.00183 0.00000 -0.00006 0.00007 0.00000 0.00183 D86 -3.13357 -0.00000 -0.00011 0.00002 -0.00009 -3.13366 D87 3.13830 0.00000 0.00003 0.00002 0.00004 3.13835 D88 0.00290 -0.00000 -0.00002 -0.00003 -0.00005 0.00285 D89 -3.03035 -0.00000 -0.00085 -0.00011 -0.00096 -3.03130 D90 0.11193 -0.00000 -0.00086 -0.00009 -0.00095 0.11098 D91 0.11656 -0.00000 -0.00095 -0.00005 -0.00100 0.11556 D92 -3.02434 -0.00000 -0.00096 -0.00004 -0.00099 -3.02534 D93 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D94 0.00160 -0.00000 0.00001 -0.00001 -0.00000 0.00160 D95 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D96 -3.14016 -0.00000 0.00001 -0.00001 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00002 -0.00001 3.14099 D98 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00180 -0.00000 0.00000 -0.00001 -0.00001 -0.00181 D100 3.13829 0.00000 -0.00000 0.00001 0.00000 3.13829 D101 -3.13575 -0.00000 -0.00005 0.00001 -0.00004 -3.13579 D102 0.01323 -0.00000 -0.00009 0.00000 -0.00009 0.01314 D103 0.00516 -0.00000 -0.00004 -0.00001 -0.00005 0.00511 D104 -3.12904 -0.00000 -0.00008 -0.00002 -0.00010 -3.12914 D105 3.13687 -0.00000 0.00004 -0.00001 0.00003 3.13690 D106 -0.00295 -0.00000 0.00004 -0.00001 0.00003 -0.00292 D107 -0.00406 0.00000 0.00003 0.00001 0.00004 -0.00402 D108 3.13931 0.00000 0.00003 0.00001 0.00004 3.13935 D109 -0.00283 0.00000 0.00002 0.00001 0.00003 -0.00280 D110 -3.14078 -0.00000 -0.00001 0.00000 -0.00000 -3.14078 D111 3.13148 0.00000 0.00007 0.00001 0.00008 3.13156 D112 -0.00647 0.00000 0.00004 0.00001 0.00004 -0.00643 D113 0.00064 -0.00000 -0.00000 -0.00000 -0.00001 0.00064 D114 -3.13974 -0.00000 -0.00001 -0.00000 -0.00001 -3.13975 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00001 3.14043 D116 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D117 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14086 -0.00000 -0.00001 -0.00001 -0.00002 -3.14088 D119 3.13729 0.00000 0.00003 0.00001 0.00004 3.13733 D120 -0.00290 -0.00000 0.00002 -0.00001 0.00001 -0.00288 D121 0.00176 0.00000 -0.00001 -0.00000 -0.00002 0.00174 D122 -3.14124 0.00000 -0.00000 0.00001 0.00001 -3.14123 D123 -3.14104 -0.00000 -0.00001 -0.00000 -0.00001 -3.14105 D124 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00084 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003370 0.000006 NO RMS Displacement 0.000541 0.000004 NO Predicted change in Energy=-6.198695D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747946 -1.742279 2.564988 2 9 0 -3.544011 -1.096613 1.742121 3 9 0 -7.012249 -1.095496 -1.395964 4 8 0 -0.865342 0.258834 -1.277912 5 7 0 -2.115596 2.041386 0.697594 6 7 0 1.541349 -1.027677 0.241499 7 7 0 -1.824665 2.732799 -0.429003 8 7 0 -3.465643 3.761150 0.714822 9 7 0 8.631190 0.989838 -1.646054 10 6 0 -1.554609 -0.222244 -0.147478 11 6 0 -0.891187 -1.573821 0.259150 12 6 0 -1.418839 0.803547 1.000957 13 6 0 -3.034202 -0.459394 -0.479850 14 6 0 -0.807522 -2.534039 -0.931284 15 6 0 0.474731 -1.399020 0.874084 16 6 0 -3.958750 -0.882668 0.470500 17 6 0 -3.520585 -0.262546 -1.771129 18 6 0 2.647236 -0.984106 1.066540 19 6 0 -5.295202 -1.104133 0.198266 20 6 0 -4.855134 -0.471582 -2.097208 21 6 0 -3.096285 2.669186 1.360888 22 6 0 2.403698 -1.338418 2.362230 23 6 0 -5.719274 -0.888738 -1.101366 24 6 0 3.943329 -0.568755 0.499283 25 6 0 -2.661997 3.751304 -0.374418 26 6 0 5.124100 -0.628639 1.247929 27 6 0 4.001904 -0.101792 -0.817797 28 6 0 6.330462 -0.228412 0.701903 29 6 0 5.203809 0.300072 -1.374701 30 6 0 6.375348 0.239309 -0.615298 31 6 0 7.623458 0.654435 -1.185943 32 1 0 -1.536317 -2.013814 1.023299 33 1 0 -0.361549 1.030154 1.145395 34 1 0 -1.833152 0.414697 1.929335 35 1 0 -0.149818 -2.126895 -1.698706 36 1 0 -1.795310 -2.699032 -1.365600 37 1 0 -0.410404 -3.498170 -0.606653 38 1 0 -1.056678 1.212890 -1.357132 39 1 0 -2.821637 0.056050 -2.533884 40 1 0 -5.975894 -1.431914 0.973318 41 1 0 -5.224719 -0.316804 -3.103457 42 1 0 -3.498793 2.304163 2.294918 43 1 0 3.089861 -1.379109 3.194328 44 1 0 -2.687920 4.508903 -1.144638 45 1 0 5.108304 -0.997398 2.266903 46 1 0 3.088839 -0.057407 -1.397741 47 1 0 7.239740 -0.279203 1.289388 48 1 0 5.239576 0.662218 -2.395641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417566 0.000000 3 F 8.736595 4.677206 0.000000 4 O 4.623314 4.258298 6.295444 0.000000 5 N 5.099329 3.602561 6.180633 2.939941 0.000000 6 N 2.557097 5.302594 8.709186 3.123441 4.795875 7 N 5.967297 4.725921 6.519347 2.785938 1.353482 8 N 7.173923 4.965818 6.373448 4.795704 2.186438 9 N 9.345741 12.808923 15.783800 9.531737 11.049518 10 C 3.869075 2.879726 5.666314 1.408690 2.480499 11 C 2.834083 3.076427 6.358899 2.392039 3.842022 12 C 3.690851 2.945554 6.374780 2.407555 1.452496 13 C 5.022098 2.367088 4.131434 2.420064 2.912750 14 C 3.907721 4.086766 6.386232 2.814895 5.029792 15 C 1.746891 4.122526 7.829439 3.029086 4.310144 16 C 5.222911 1.354548 3.585085 3.732178 3.463940 17 C 6.261939 3.610976 3.609192 2.750531 3.657416 18 C 2.535247 6.229013 9.969051 4.402222 5.654582 19 C 6.521368 2.334570 2.343052 4.864200 4.500391 20 C 7.399003 4.104893 2.352479 4.138018 4.650913 21 C 5.974026 3.811435 6.091620 4.213095 1.340090 22 C 1.716312 5.984834 10.141158 5.146695 5.883715 23 C 7.483022 3.586140 1.342133 4.990866 4.980801 24 C 3.981805 7.608123 11.130772 5.192941 6.600207 25 C 7.102624 5.362834 6.592398 4.030089 2.090833 26 C 4.703782 8.694790 12.429766 6.560556 7.735961 27 C 4.972190 8.030173 11.073991 4.902228 6.656833 28 C 6.076789 9.966997 13.534430 7.479082 8.745736 29 C 6.288645 9.390935 12.295533 6.070063 7.803863 30 C 6.760811 10.282791 13.476606 7.270972 8.778798 31 C 8.190628 11.676990 14.741448 8.498511 10.016013 32 H 2.769187 2.321378 6.056564 3.303137 4.109294 33 H 3.306450 3.873923 7.430255 2.592520 2.073595 34 H 3.423253 2.290447 6.337298 3.353712 2.059873 35 H 4.374128 4.941793 6.946107 2.526013 5.194334 36 H 4.778394 3.909428 5.457902 3.101854 5.179857 37 H 3.805816 4.593877 7.069669 3.843519 5.940995 38 H 5.231894 4.596303 6.387408 0.976273 2.455527 39 H 6.478766 4.487168 4.492454 2.333598 3.857785 40 H 6.916629 2.572458 2.607817 5.834759 5.200167 41 H 8.356792 5.187727 2.591748 4.761107 5.447540 42 H 5.872089 3.445709 6.125737 4.887080 2.129256 43 H 2.452046 6.796835 11.099723 6.190915 6.710459 44 H 8.040135 6.363024 7.083238 4.626298 3.132094 45 H 4.433557 8.668783 12.662307 7.058915 7.992601 46 H 4.901203 7.411705 10.154290 3.968616 5.990117 47 H 6.775776 10.824159 14.525723 8.518971 9.657001 48 H 7.110850 9.867419 12.417573 6.219490 8.097453 6 7 8 9 10 6 N 0.000000 7 N 5.091248 0.000000 8 N 6.944557 2.249144 0.000000 9 N 7.609144 10.669771 12.632785 0.000000 10 C 3.222574 2.980683 4.501449 10.366551 0.000000 11 C 2.493154 4.460035 5.941159 10.043794 1.559562 12 C 3.562706 2.435466 3.608142 10.394444 1.545829 13 C 4.666793 3.414039 4.407535 11.812775 1.534895 14 C 3.026837 5.387620 7.028845 10.100391 2.552819 15 C 1.294501 4.904813 6.494557 8.864850 2.558635 16 C 5.506774 4.293604 4.676312 12.903204 2.568648 17 C 5.500844 3.694528 4.730021 12.216781 2.550084 18 C 1.380426 6.004160 7.746512 6.860198 4.439570 19 C 6.837116 5.211540 5.223514 14.203191 3.858666 20 C 6.833285 4.715369 5.268226 13.572774 3.841494 21 C 6.035518 2.196537 1.321443 12.222748 3.607256 22 C 2.310347 6.499603 7.947874 7.763296 4.817953 23 C 7.385069 5.360558 5.477120 14.483147 4.324182 24 C 2.458977 6.710568 8.584136 5.385882 5.546683 25 C 6.394226 1.319642 1.353658 11.695247 4.131210 26 C 3.742758 7.899158 9.661166 4.826415 6.835018 27 C 2.834379 6.491146 8.546081 4.827831 5.598096 28 C 4.877130 8.749503 10.577355 3.505764 7.930689 29 C 4.217657 7.497463 9.565802 3.506615 6.888767 30 C 5.070198 8.572772 10.536493 2.591249 7.957143 31 C 6.469864 9.703586 11.671879 1.157463 9.278141 32 H 3.325012 4.972189 6.096528 10.932775 2.140275 33 H 2.944948 2.741977 4.156817 9.416112 2.159494 34 H 4.039367 3.306876 3.916480 11.073239 2.190076 35 H 2.798700 5.294703 7.175575 9.317880 2.829742 36 H 4.063187 5.512065 6.989429 11.063377 2.770602 37 H 3.260680 6.391922 7.986145 10.147560 3.500248 38 H 3.784906 1.939420 4.073049 9.694741 1.941857 39 H 5.283263 3.548163 4.969567 11.525079 2.716199 40 H 7.563591 6.045167 5.773741 15.036385 4.718818 41 H 7.581144 5.292745 5.856903 13.993482 4.713433 42 H 6.381279 3.225861 2.149560 12.821669 4.015954 43 H 3.352700 7.361310 8.691654 7.729653 5.837561 44 H 7.103648 2.100449 2.149787 11.864125 4.966133 45 H 4.101993 8.321559 9.928006 5.627704 7.129132 46 H 2.454233 5.732907 7.874359 5.645887 4.811646 47 H 5.842084 9.705074 11.456867 3.487609 8.911140 48 H 4.846353 7.619610 9.749830 3.488877 7.210926 11 12 13 14 15 11 C 0.000000 12 C 2.545698 0.000000 13 C 2.525981 2.529270 0.000000 14 C 1.531714 3.904708 3.076694 0.000000 15 C 1.508122 2.907406 3.876679 2.488331 0.000000 16 C 3.151556 3.094488 1.391803 3.823906 4.481658 17 C 3.571444 3.638455 1.393816 3.636720 4.924559 18 C 3.676966 4.442182 5.911462 4.281232 2.220129 19 C 4.429409 4.394286 2.446968 4.843530 5.816856 20 C 4.741331 4.799239 2.435526 4.690018 6.172210 21 C 4.907075 2.534557 3.630451 6.129113 5.435019 22 C 3.915945 4.588340 6.198455 4.752754 2.437040 23 C 5.062684 5.077138 2.789307 5.182784 6.521387 24 C 4.943720 5.557674 7.046743 5.336614 3.586222 25 C 5.647489 3.482293 4.228431 6.576831 6.158219 26 C 6.168851 6.702403 8.340968 6.600277 4.727566 27 C 5.221975 5.788952 7.053288 5.390667 4.121434 28 C 7.359237 7.823429 9.441759 7.676850 5.974073 29 C 6.582547 7.053844 8.321200 6.660699 5.505282 30 C 7.540201 7.979976 9.436428 7.706162 6.302354 31 C 8.919226 9.304188 10.738943 9.017353 7.717816 32 H 1.092571 2.819898 2.630463 2.149923 2.108210 33 H 2.801184 1.090906 3.464570 4.149091 2.583382 34 H 2.762430 1.088459 2.830323 4.234394 3.119206 35 H 2.165345 4.181637 3.547653 1.089623 2.745744 36 H 2.173327 4.243864 2.708392 1.091594 3.443734 37 H 2.164229 4.701715 4.016784 1.092079 2.717071 38 H 3.225758 2.420601 2.734366 3.779273 3.761066 39 H 3.766186 3.875783 2.128362 3.651513 4.959589 40 H 5.136576 5.075903 3.422140 5.617317 6.451472 41 H 5.627318 5.708426 3.420821 5.398712 7.033900 42 H 5.097325 2.872697 3.943656 6.407770 5.614377 43 H 4.949943 5.468386 7.200667 5.791730 3.496117 44 H 6.496029 4.465849 5.024522 7.292766 6.998654 45 H 6.352734 6.888369 8.610139 6.898309 4.855023 46 H 4.570055 5.178239 6.204494 4.640358 3.714118 47 H 8.297554 8.730781 10.426723 8.647202 6.869630 48 H 7.045143 7.476051 8.566426 6.994841 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366737 0.000000 18 C 6.633597 6.827521 0.000000 19 C 1.381760 2.781376 7.990659 0.000000 20 C 2.750567 1.389619 8.158280 2.421359 0.000000 21 C 3.761955 4.310987 6.813311 4.519388 4.991632 22 C 6.653352 7.303375 1.365159 8.000668 8.563213 23 C 2.360136 2.382211 8.643344 1.383935 1.382917 24 C 7.908364 7.807596 1.474501 9.258925 9.174102 25 C 4.885607 4.335777 7.258679 5.553108 5.060693 26 C 9.119599 9.164023 2.508807 10.482831 10.526144 27 C 8.101944 7.584361 2.482807 9.406022 8.956604 28 C 10.312589 10.156780 3.777590 11.669473 11.533070 29 C 9.421048 8.751500 3.760962 10.708653 10.114336 30 C 10.451382 9.975836 4.268975 11.775758 11.350117 31 C 11.800595 11.197009 5.702743 13.111079 12.562387 32 H 2.730066 3.848778 4.308629 3.954417 4.809427 33 H 4.129676 4.489621 3.621637 5.458312 5.741252 34 H 2.886092 4.123048 4.772310 4.158033 5.111840 35 H 4.556481 3.852677 4.095859 5.578488 5.003885 36 H 3.369112 3.012888 5.347195 4.151942 3.854777 37 H 4.537827 4.636647 4.297587 5.499142 5.580109 38 H 4.019158 2.901576 4.941656 5.074736 4.220595 39 H 3.346721 1.082509 6.629748 3.863831 2.145737 40 H 2.150201 3.863671 8.635253 1.082353 3.406827 41 H 3.833543 2.163819 8.933188 3.395030 1.083092 42 H 3.700805 4.808452 7.077804 4.386288 5.369840 43 H 7.572887 8.342691 2.208943 8.908495 9.588895 44 H 5.769984 4.883906 7.970342 6.333047 5.514474 45 H 9.244009 9.555284 2.738230 10.607714 10.889997 46 H 7.337567 6.623140 2.669544 8.598548 7.985455 47 H 11.244596 11.187120 4.651628 12.609355 12.561529 48 H 9.757594 8.830947 4.627883 10.992265 10.162565 21 22 23 24 25 21 C 0.000000 22 C 6.878472 0.000000 23 C 5.059801 8.842023 0.000000 24 C 7.796331 2.536418 9.799508 0.000000 25 C 2.090663 7.684775 5.604051 7.940818 0.000000 26 C 8.857941 3.024242 11.098000 1.399385 9.079604 27 C 7.925230 3.767769 9.757100 1.398637 7.710415 28 C 9.884021 4.405482 12.201801 2.419771 9.892468 29 C 9.054706 4.948729 10.990984 2.419811 8.647686 30 C 9.976043 5.208541 12.156835 2.794634 9.698749 31 C 11.200824 6.618677 13.431941 4.228419 10.772175 32 H 4.947519 4.215758 4.824637 5.691161 6.037992 33 H 3.195566 3.838934 6.118439 4.637451 3.873828 34 H 2.646008 4.605616 5.097650 6.031580 4.138503 35 H 6.406650 4.861413 5.736610 4.900286 6.528246 36 H 6.159873 5.777513 4.329489 6.399050 6.583344 37 H 7.008670 4.625793 5.936159 5.362793 7.594635 38 H 3.697083 5.684807 5.120748 5.623220 3.160113 39 H 4.698208 7.295245 3.367645 7.440111 4.282952 40 H 5.026069 8.494432 2.159909 9.967985 6.297940 41 H 5.777261 9.439818 2.140108 9.853746 5.528535 42 H 1.080586 6.936305 5.163322 8.176989 3.149571 43 H 7.616994 1.079289 9.812967 2.940808 8.493583 44 H 3.135121 8.509633 6.190760 8.512259 1.080679 45 H 9.032164 2.727688 11.339907 2.159950 9.481789 46 H 7.300691 4.030855 8.852220 2.142505 6.973204 47 H 10.748559 5.065593 13.191789 3.402122 10.819317 48 H 9.360875 5.889150 11.143473 3.402372 8.721389 26 27 28 29 30 26 C 0.000000 27 C 2.409173 0.000000 28 C 1.383342 2.783469 0.000000 29 C 2.783351 1.384273 2.420934 0.000000 30 C 2.406361 2.406365 1.398498 1.397458 0.000000 31 C 3.717096 3.717938 2.452594 2.452734 1.433786 32 H 6.806638 6.141446 8.073238 7.518895 8.387849 33 H 5.731880 4.916823 6.823759 6.152814 7.007943 34 H 7.067971 6.470036 8.280384 7.774870 8.595661 35 H 6.224278 4.702535 7.166672 5.886974 7.024990 36 H 7.680840 6.376005 8.741093 7.614616 8.715301 37 H 6.504184 5.572111 7.605452 6.821724 7.746951 38 H 6.955544 5.254381 7.803000 6.326709 7.532144 39 H 8.826418 7.037797 9.711445 8.112401 9.396760 40 H 11.132408 10.224176 12.368042 11.554165 12.564628 41 H 11.230754 9.507946 12.165968 10.588830 11.876942 42 H 9.167977 8.469833 10.274526 9.654935 10.499126 43 H 2.913727 4.308192 4.247091 5.307019 5.284596 44 H 9.651236 8.131363 10.352926 8.946875 10.032570 45 H 1.083762 3.397294 2.129374 3.867017 3.382591 46 H 3.386467 1.082586 3.865988 2.145092 3.391372 47 H 2.144705 3.867207 1.083746 3.402637 2.154961 48 H 3.867201 2.145957 3.402651 1.083858 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792946 0.000000 33 H 8.326863 3.265077 0.000000 34 H 9.959413 2.608961 1.777347 0.000000 35 H 8.271792 3.056874 4.254491 4.738774 0.000000 36 H 9.999561 2.498688 4.718855 4.533579 1.773682 37 H 9.062154 2.475427 4.855695 4.875036 1.772253 38 H 8.699767 4.038332 2.603697 3.469998 3.477533 39 H 10.548698 4.311605 4.531887 4.585418 3.549844 40 H 13.926867 4.477828 6.132883 4.635326 6.447160 41 H 13.026735 5.789151 6.596776 6.112840 5.568157 42 H 11.770407 4.910524 3.575864 2.545210 6.840975 43 H 6.623864 5.149538 4.681337 5.390177 5.915783 44 H 11.008322 6.969360 4.770529 5.190613 7.126202 45 H 4.580032 6.835982 5.940374 7.091669 6.682040 46 H 4.595035 5.575037 4.422161 5.959724 3.855160 47 H 2.673234 8.949797 7.714581 9.121864 8.182190 48 H 2.673261 8.047548 6.636785 8.293983 6.108227 36 37 38 39 40 36 H 0.000000 37 H 1.769912 0.000000 38 H 3.981053 4.814040 0.000000 39 H 3.163655 4.707520 2.416217 0.000000 40 H 4.955139 6.143322 6.051832 4.946093 0.000000 41 H 4.522831 6.287507 4.770972 2.497646 4.292765 42 H 6.429091 7.185008 4.526839 5.369346 4.673427 43 H 6.811758 5.584777 6.680422 8.355711 9.334001 44 H 7.266354 8.342045 3.683721 4.666453 7.112652 45 H 7.984393 6.705768 7.485053 9.329592 11.167883 46 H 5.552849 4.970852 4.335968 6.019753 9.469982 47 H 9.722997 8.513602 8.835212 10.768525 13.269575 48 H 7.864389 7.240965 6.405041 8.085153 11.896303 41 42 43 44 45 41 H 0.000000 42 H 6.244257 0.000000 43 H 10.484409 7.601697 0.000000 44 H 5.793079 4.165206 9.320841 0.000000 45 H 11.665133 9.218634 2.253871 10.136028 0.000000 46 H 8.490700 7.912625 4.778493 7.367916 4.288524 47 H 13.215946 11.090580 4.696817 11.287554 2.452419 48 H 10.533800 10.052682 6.327404 8.899841 4.950845 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477768 4.297251 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746627 0.0627219 0.0596013 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2962753815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000002 -0.000026 0.000023 Rot= 1.000000 -0.000019 -0.000003 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 6 cycles NFock= 6 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 -0.000000107 -0.000001967 -0.000005890 2 9 0.000000181 -0.000000767 -0.000002133 3 9 0.000006413 0.000002024 0.000003254 4 8 0.000005520 0.000004425 0.000002807 5 7 0.000010888 -0.000000913 0.000005555 6 7 0.000005790 0.000000733 -0.000003328 7 7 -0.000000248 -0.000006373 -0.000006187 8 7 -0.000001296 -0.000004202 0.000002953 9 7 0.000002194 0.000003230 -0.000003364 10 6 -0.000005009 0.000004353 -0.000001231 11 6 0.000000324 -0.000006212 -0.000002023 12 6 -0.000002218 0.000003514 0.000005145 13 6 0.000001090 0.000002019 -0.000006613 14 6 0.000001388 -0.000001999 -0.000006754 15 6 -0.000003314 -0.000004161 0.000008380 16 6 -0.000011008 -0.000004342 0.000004823 17 6 0.000000505 0.000001482 0.000002282 18 6 -0.000007985 -0.000001495 -0.000004839 19 6 0.000013796 0.000000308 0.000009763 20 6 -0.000002431 0.000001256 0.000003409 21 6 -0.000007085 -0.000002576 0.000003827 22 6 0.000004287 -0.000002645 0.000000745 23 6 -0.000009586 0.000002174 -0.000013052 24 6 0.000003655 -0.000000197 0.000000606 25 6 -0.000001185 0.000005705 0.000015459 26 6 0.000003066 -0.000000989 0.000000420 27 6 0.000000388 0.000003138 -0.000008956 28 6 -0.000000066 -0.000003143 0.000005180 29 6 -0.000001755 0.000001005 0.000000666 30 6 0.000000139 0.000003314 -0.000008685 31 6 -0.000005516 -0.000000736 0.000005602 32 1 0.000001659 0.000000663 -0.000002708 33 1 -0.000000042 -0.000002533 -0.000000480 34 1 0.000000827 -0.000000993 0.000000063 35 1 -0.000000529 0.000002388 -0.000001266 36 1 0.000000798 0.000002259 -0.000002023 37 1 -0.000001618 0.000001641 -0.000002694 38 1 -0.000002849 0.000000693 0.000001042 39 1 -0.000000102 0.000002602 0.000001339 40 1 -0.000002071 -0.000001668 -0.000001397 41 1 -0.000001625 0.000003182 0.000000194 42 1 0.000001370 -0.000001564 0.000003599 43 1 0.000001433 -0.000004257 -0.000002866 44 1 0.000000935 -0.000000116 0.000004694 45 1 0.000000265 -0.000001694 -0.000003020 46 1 0.000000816 0.000001451 0.000001065 47 1 0.000000639 -0.000001122 -0.000002167 48 1 -0.000000722 0.000003104 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015459 RMS 0.000004180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008243 RMS 0.000001874 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= -6.88D-09 DEPred=-6.20D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.06D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00286 0.00332 0.00459 0.00694 Eigenvalues --- 0.00739 0.01014 0.01275 0.01404 0.01533 Eigenvalues --- 0.01725 0.01817 0.01886 0.02021 0.02107 Eigenvalues --- 0.02119 0.02172 0.02178 0.02204 0.02210 Eigenvalues --- 0.02211 0.02221 0.02236 0.02237 0.02241 Eigenvalues --- 0.02266 0.02274 0.02304 0.02310 0.02320 Eigenvalues --- 0.02467 0.02489 0.02529 0.02965 0.03582 Eigenvalues --- 0.03908 0.04815 0.04946 0.05444 0.05591 Eigenvalues --- 0.05687 0.05884 0.06063 0.06668 0.07094 Eigenvalues --- 0.07219 0.08195 0.08547 0.09390 0.12888 Eigenvalues --- 0.14946 0.15498 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16006 Eigenvalues --- 0.16062 0.16109 0.16186 0.16396 0.17191 Eigenvalues --- 0.17941 0.19188 0.20332 0.21996 0.22266 Eigenvalues --- 0.22756 0.22859 0.23543 0.24049 0.24209 Eigenvalues --- 0.24364 0.24715 0.24901 0.24971 0.25014 Eigenvalues --- 0.25386 0.25480 0.25942 0.26191 0.27138 Eigenvalues --- 0.27543 0.28083 0.28601 0.29382 0.31318 Eigenvalues --- 0.32015 0.32657 0.33688 0.34560 0.34626 Eigenvalues --- 0.34682 0.34763 0.34826 0.34961 0.35243 Eigenvalues --- 0.35486 0.35522 0.35538 0.35610 0.35632 Eigenvalues --- 0.35707 0.35720 0.35918 0.35993 0.36181 Eigenvalues --- 0.36533 0.40716 0.42154 0.42544 0.42829 Eigenvalues --- 0.43140 0.43579 0.44941 0.45897 0.46662 Eigenvalues --- 0.46866 0.47122 0.47598 0.48026 0.48141 Eigenvalues --- 0.48709 0.49192 0.49882 0.51828 0.52382 Eigenvalues --- 0.52958 0.53620 0.56021 0.57971 0.62210 Eigenvalues --- 0.63553 0.69449 1.31144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.66886710D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54589 -0.54589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034392 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30115 -0.00000 -0.00002 -0.00001 -0.00003 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00001 3.24337 R3 2.55973 -0.00000 -0.00000 -0.00000 -0.00001 2.55972 R4 2.53626 -0.00001 0.00001 -0.00001 -0.00000 2.53626 R5 2.66204 0.00000 0.00001 0.00000 0.00001 2.66205 R6 1.84489 -0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00001 -0.00000 0.00001 2.55772 R8 2.74482 -0.00001 0.00000 -0.00001 -0.00001 2.74481 R9 2.53240 0.00000 -0.00001 0.00000 -0.00000 2.53240 R10 2.44625 0.00001 0.00000 0.00000 0.00000 2.44626 R11 2.60863 -0.00000 -0.00000 -0.00000 -0.00001 2.60862 R12 2.49376 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49717 -0.00000 0.00000 -0.00001 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00001 -0.00000 -0.00001 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94715 0.00001 -0.00001 0.00001 0.00001 2.94715 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90053 0.00000 0.00001 0.00000 0.00001 2.90054 R19 2.89452 0.00000 0.00000 0.00000 0.00001 2.89453 R20 2.84994 0.00000 0.00000 0.00000 0.00001 2.84994 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05689 -0.00000 0.00000 -0.00000 0.00000 2.05689 R24 2.63013 0.00001 0.00001 0.00001 0.00001 2.63014 R25 2.63393 -0.00000 -0.00001 -0.00000 -0.00001 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61115 -0.00001 0.00000 -0.00001 -0.00001 2.61114 R30 2.62600 0.00000 0.00000 0.00000 0.00001 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78640 0.00000 0.00000 0.00001 0.00001 2.78641 R34 2.61526 0.00001 -0.00000 0.00001 0.00001 2.61527 R35 2.04535 0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61333 -0.00000 -0.00001 -0.00000 -0.00001 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64445 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64304 0.00000 -0.00000 0.00001 0.00000 2.64304 R42 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61414 -0.00000 -0.00000 -0.00000 -0.00001 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61590 -0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R47 2.64278 0.00001 0.00000 0.00001 0.00001 2.64278 R48 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 -0.00000 -0.00001 2.64081 R50 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70946 -0.00000 0.00000 -0.00000 -0.00000 2.70946 A1 1.56109 0.00000 0.00000 0.00000 0.00001 1.56110 A2 1.87859 -0.00000 0.00000 -0.00001 -0.00000 1.87859 A3 2.10143 0.00000 -0.00000 -0.00000 -0.00001 2.10142 A4 1.90708 0.00000 -0.00000 0.00001 0.00001 1.90708 A5 2.27432 -0.00000 0.00001 -0.00001 -0.00000 2.27432 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79615 -0.00000 0.00001 -0.00002 -0.00001 1.79614 A8 1.79410 -0.00000 0.00001 -0.00001 0.00001 1.79411 A9 1.87240 0.00000 -0.00001 0.00001 -0.00000 1.87240 A10 1.90348 -0.00000 0.00001 -0.00002 -0.00002 1.90347 A11 1.92907 0.00000 -0.00000 0.00001 0.00000 1.92908 A12 1.92199 0.00000 0.00000 0.00001 0.00001 1.92201 A13 1.90988 -0.00000 0.00001 -0.00001 0.00000 1.90988 A14 1.92631 0.00000 -0.00001 0.00001 -0.00000 1.92630 A15 1.94323 0.00000 -0.00001 0.00000 -0.00001 1.94323 A16 1.97267 0.00000 0.00001 0.00001 0.00001 1.97268 A17 1.85478 -0.00000 0.00001 -0.00001 0.00000 1.85478 A18 1.91781 -0.00000 0.00001 -0.00000 0.00000 1.91781 A19 1.90008 0.00000 -0.00000 0.00000 -0.00000 1.90008 A20 1.87160 0.00000 -0.00001 0.00000 -0.00001 1.87159 A21 1.94789 -0.00000 0.00002 -0.00003 -0.00001 1.94788 A22 1.89182 0.00000 -0.00001 0.00001 0.00001 1.89183 A23 1.87549 0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89793 -0.00000 0.00001 -0.00001 -0.00000 1.89793 A25 1.94246 0.00000 -0.00002 0.00002 -0.00000 1.94246 A26 1.90730 -0.00000 -0.00000 0.00001 0.00001 1.90731 A27 2.14061 -0.00000 -0.00001 -0.00000 -0.00001 2.14060 A28 2.11201 0.00000 0.00000 0.00000 0.00001 2.11202 A29 2.03055 -0.00000 0.00001 -0.00000 0.00001 2.03056 A30 1.92421 -0.00000 -0.00001 -0.00000 -0.00001 1.92420 A31 1.93323 -0.00000 -0.00001 -0.00000 -0.00001 1.93322 A32 1.92014 -0.00000 0.00001 -0.00001 0.00000 1.92014 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89626 0.00000 0.00000 0.00001 0.00001 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 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1.92802 A55 2.14382 0.00000 0.00002 0.00000 0.00002 2.14384 A56 2.21133 -0.00000 -0.00001 -0.00000 -0.00001 2.21132 A57 1.92335 -0.00000 -0.00001 -0.00000 -0.00001 1.92334 A58 2.10991 0.00000 0.00000 0.00000 0.00001 2.10991 A59 2.24991 -0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06844 -0.00000 -0.00000 -0.00000 -0.00001 2.06843 A61 2.08333 0.00000 -0.00000 0.00001 0.00000 2.08334 A62 2.13142 -0.00000 0.00001 -0.00000 0.00000 2.13142 A63 2.12212 -0.00000 0.00001 -0.00000 0.00000 2.12213 A64 2.08649 0.00000 -0.00000 0.00000 -0.00000 2.08649 A65 2.07457 0.00000 -0.00001 0.00000 -0.00000 2.07457 A66 1.99940 0.00000 -0.00001 0.00001 0.00000 1.99940 A67 2.12563 -0.00000 0.00001 -0.00002 -0.00001 2.12562 A68 2.15815 0.00000 0.00000 0.00000 0.00001 2.15816 A69 2.10864 -0.00000 0.00000 -0.00000 0.00000 2.10864 A70 2.10048 0.00000 0.00001 -0.00000 0.00001 2.10049 A71 2.07404 0.00000 -0.00001 0.00000 -0.00001 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07468 -0.00000 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D7 1.38856 -0.00000 0.00005 -0.00008 -0.00004 1.38853 D8 3.11558 0.00000 -0.00005 0.00005 0.00000 3.11558 D9 -0.00023 0.00000 -0.00003 0.00016 0.00012 -0.00011 D10 -0.97969 0.00000 -0.00005 0.00009 0.00004 -0.97965 D11 1.11000 0.00000 -0.00003 0.00007 0.00004 1.11004 D12 -3.11384 0.00000 -0.00003 0.00009 0.00005 -3.11379 D13 2.12998 -0.00000 -0.00006 -0.00004 -0.00011 2.12987 D14 -2.06352 -0.00000 -0.00005 -0.00006 -0.00011 -2.06363 D15 -0.00417 -0.00000 -0.00005 -0.00005 -0.00010 -0.00427 D16 -0.00426 -0.00000 0.00002 -0.00011 -0.00010 -0.00435 D17 -3.14044 -0.00000 0.00003 -0.00006 -0.00003 -3.14047 D18 -3.11669 0.00000 0.00003 0.00001 0.00004 -3.11665 D19 0.03032 0.00000 0.00005 0.00006 0.00011 0.03043 D20 -0.00665 -0.00000 0.00001 -0.00001 -0.00001 -0.00666 D21 -3.11998 0.00000 -0.00001 0.00001 0.00000 -3.11998 D22 0.00314 0.00000 -0.00000 0.00002 0.00002 0.00316 D23 -3.13379 -0.00000 -0.00003 -0.00000 -0.00003 -3.13382 D24 0.00468 -0.00000 0.00004 -0.00015 -0.00011 0.00457 D25 -3.14020 -0.00000 0.00000 -0.00002 -0.00002 -3.14022 D26 0.00661 -0.00000 0.00001 0.00002 0.00003 0.00664 D27 -3.14065 -0.00000 -0.00000 -0.00004 -0.00004 -3.14069 D28 -0.00715 0.00000 -0.00003 0.00009 0.00006 -0.00710 D29 3.13780 -0.00000 0.00001 -0.00004 -0.00003 3.13776 D30 -0.91208 -0.00000 0.00007 -0.00016 -0.00009 -0.91217 D31 1.25644 -0.00000 0.00008 -0.00016 -0.00008 1.25636 D32 -2.97861 -0.00000 0.00007 -0.00015 -0.00008 -2.97870 D33 -2.98152 0.00000 0.00006 -0.00014 -0.00008 -2.98160 D34 -0.81300 -0.00000 0.00007 -0.00014 -0.00007 -0.81307 D35 1.23514 0.00000 0.00006 -0.00014 -0.00007 1.23506 D36 1.18132 0.00000 0.00006 -0.00015 -0.00008 1.18123 D37 -2.93335 -0.00000 0.00007 -0.00015 -0.00007 -2.93342 D38 -0.88521 -0.00000 0.00007 -0.00014 -0.00008 -0.88529 D39 1.16835 0.00000 -0.00002 0.00008 0.00006 1.16842 D40 -0.91773 0.00000 -0.00003 0.00009 0.00006 -0.91767 D41 -3.01964 0.00000 -0.00003 0.00008 0.00005 -3.01959 D42 -3.06456 0.00000 -0.00003 0.00008 0.00006 -3.06450 D43 1.13254 0.00000 -0.00003 0.00009 0.00006 1.13260 D44 -0.96937 -0.00000 -0.00003 0.00008 0.00005 -0.96932 D45 -0.95403 0.00000 -0.00002 0.00008 0.00007 -0.95396 D46 -3.04011 0.00000 -0.00002 0.00009 0.00007 -3.04005 D47 1.14116 -0.00000 -0.00002 0.00008 0.00006 1.14122 D48 -3.09443 0.00000 -0.00001 0.00008 0.00006 -3.09437 D49 0.05193 0.00000 -0.00004 0.00009 0.00005 0.05198 D50 1.13047 0.00000 -0.00001 0.00007 0.00006 1.13053 D51 -2.00636 0.00000 -0.00003 0.00008 0.00005 -2.00631 D52 -0.98728 -0.00000 -0.00001 0.00006 0.00005 -0.98723 D53 2.15908 -0.00000 -0.00003 0.00007 0.00003 2.15912 D54 1.12521 0.00000 0.00004 0.00007 0.00011 1.12532 D55 -0.97783 0.00000 0.00004 0.00007 0.00012 -0.97771 D56 -3.06693 0.00000 0.00004 0.00007 0.00012 -3.06681 D57 -1.07397 -0.00000 0.00003 0.00006 0.00009 -1.07387 D58 3.10618 -0.00000 0.00004 0.00006 0.00010 3.10628 D59 1.01709 0.00000 0.00003 0.00007 0.00010 1.01719 D60 -3.11886 0.00000 0.00004 0.00006 0.00011 -3.11876 D61 1.06128 0.00000 0.00005 0.00006 0.00011 1.06140 D62 -1.02781 0.00000 0.00005 0.00007 0.00011 -1.02770 D63 1.94455 -0.00000 0.00003 -0.00001 0.00002 1.94456 D64 -1.22723 -0.00000 0.00005 -0.00004 0.00001 -1.22723 D65 -2.15628 0.00000 0.00003 -0.00001 0.00002 -2.15626 D66 0.95512 -0.00000 0.00005 -0.00004 0.00001 0.95514 D67 -0.09368 0.00000 0.00003 -0.00001 0.00002 -0.09367 D68 3.01772 -0.00000 0.00004 -0.00003 0.00001 3.01773 D69 -0.00039 0.00000 -0.00001 0.00001 -0.00001 -0.00039 D70 -3.14109 -0.00000 -0.00002 0.00000 -0.00002 -3.14110 D71 3.13665 0.00000 0.00001 0.00000 0.00001 3.13665 D72 -0.00405 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D73 3.14058 -0.00000 0.00002 -0.00001 0.00001 3.14059 D74 0.00725 0.00000 0.00002 -0.00001 0.00001 0.00726 D75 0.00347 -0.00000 -0.00000 0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 -0.00000 -0.00000 -0.00001 -3.13911 D78 0.00265 -0.00000 -0.00001 -0.00000 -0.00001 0.00264 D79 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00001 -0.00056 D82 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D83 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 0.00000 -0.00000 -0.00776 D85 0.00183 -0.00000 0.00000 -0.00002 -0.00002 0.00181 D86 -3.13366 -0.00000 -0.00005 -0.00003 -0.00008 -3.13374 D87 3.13835 0.00000 0.00002 0.00000 0.00003 3.13837 D88 0.00285 -0.00000 -0.00003 -0.00000 -0.00003 0.00282 D89 -3.03130 -0.00000 -0.00052 -0.00005 -0.00057 -3.03187 D90 0.11098 -0.00000 -0.00052 -0.00005 -0.00056 0.11042 D91 0.11556 -0.00000 -0.00055 -0.00007 -0.00062 0.11494 D92 -3.02534 -0.00000 -0.00054 -0.00007 -0.00062 -3.02595 D93 -3.14147 -0.00000 0.00001 -0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00003 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14099 -0.00000 -0.00001 -0.00000 -0.00001 3.14098 D98 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13579 -0.00000 -0.00002 -0.00000 -0.00003 -3.13582 D102 0.01314 -0.00000 -0.00005 -0.00001 -0.00006 0.01309 D103 0.00511 -0.00000 -0.00003 -0.00000 -0.00003 0.00508 D104 -3.12914 -0.00000 -0.00005 -0.00001 -0.00006 -3.12920 D105 3.13690 0.00000 0.00002 0.00000 0.00002 3.13692 D106 -0.00292 0.00000 0.00002 0.00000 0.00002 -0.00290 D107 -0.00402 0.00000 0.00002 0.00000 0.00002 -0.00400 D108 3.13935 0.00000 0.00002 0.00000 0.00002 3.13937 D109 -0.00280 0.00000 0.00002 0.00000 0.00002 -0.00278 D110 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13156 0.00000 0.00004 0.00001 0.00005 3.13161 D112 -0.00643 0.00000 0.00002 0.00000 0.00003 -0.00640 D113 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13975 -0.00000 -0.00001 -0.00000 -0.00001 -3.13976 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14088 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D119 3.13733 0.00000 0.00002 0.00000 0.00002 3.13735 D120 -0.00288 -0.00000 0.00001 0.00000 0.00001 -0.00287 D121 0.00174 0.00000 -0.00001 -0.00000 -0.00001 0.00173 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14105 0.00000 -0.00000 -0.00000 -0.00001 -3.14106 D124 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00084 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002175 0.000006 NO RMS Displacement 0.000344 0.000004 NO Predicted change in Energy=-3.556570D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748021 -1.742371 2.564942 2 9 0 -3.544075 -1.096575 1.742072 3 9 0 -7.012170 -1.095379 -1.396167 4 8 0 -0.865267 0.259014 -1.277773 5 7 0 -2.115730 2.041366 0.697797 6 7 0 1.541387 -1.027640 0.241494 7 7 0 -1.824860 2.732831 -0.428791 8 7 0 -3.465963 3.760973 0.715044 9 7 0 8.631250 0.989632 -1.646226 10 6 0 -1.554588 -0.222165 -0.147407 11 6 0 -0.891158 -1.573763 0.259155 12 6 0 -1.418894 0.803561 1.001095 13 6 0 -3.034164 -0.459316 -0.479868 14 6 0 -0.807529 -2.533932 -0.931324 15 6 0 0.474774 -1.399008 0.874079 16 6 0 -3.958758 -0.882611 0.470439 17 6 0 -3.520486 -0.262439 -1.771162 18 6 0 2.647290 -0.984125 1.066509 19 6 0 -5.295194 -1.104061 0.198136 20 6 0 -4.855023 -0.471467 -2.097308 21 6 0 -3.096542 2.669002 1.361059 22 6 0 2.403780 -1.338530 2.362181 23 6 0 -5.719205 -0.888637 -1.101515 24 6 0 3.943388 -0.568788 0.499239 25 6 0 -2.662253 3.751286 -0.374144 26 6 0 5.124068 -0.628095 1.248077 27 6 0 4.002058 -0.102421 -0.818050 28 6 0 6.330431 -0.227921 0.702023 29 6 0 5.203969 0.299392 -1.374977 30 6 0 6.375417 0.239187 -0.615395 31 6 0 7.623530 0.654268 -1.186063 32 1 0 -1.536272 -2.013785 1.023301 33 1 0 -0.361619 1.030224 1.145554 34 1 0 -1.833195 0.414625 1.929442 35 1 0 -0.149756 -2.126801 -1.698692 36 1 0 -1.795316 -2.698806 -1.365690 37 1 0 -0.410519 -3.498117 -0.606722 38 1 0 -1.056645 1.213067 -1.356945 39 1 0 -2.821492 0.056170 -2.533869 40 1 0 -5.975929 -1.431855 0.973145 41 1 0 -5.224565 -0.316668 -3.103570 42 1 0 -3.499059 2.303909 2.295058 43 1 0 3.089973 -1.379345 3.194248 44 1 0 -2.688221 4.508918 -1.144330 45 1 0 5.108203 -0.996332 2.267239 46 1 0 3.089061 -0.058461 -1.398130 47 1 0 7.239639 -0.278261 1.289657 48 1 0 5.239807 0.661068 -2.396084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417721 0.000000 3 F 8.736678 4.677203 0.000000 4 O 4.623278 4.258297 6.295460 0.000000 5 N 5.099408 3.602409 6.180532 2.939951 0.000000 6 N 2.557085 5.302679 8.709183 3.123401 4.795989 7 N 5.967377 4.725748 6.519141 2.785922 1.353488 8 N 7.174022 4.965548 6.373143 4.795692 2.186431 9 N 9.345752 12.809034 15.783738 9.531705 11.049804 10 C 3.869092 2.879719 5.666314 1.408696 2.480488 11 C 2.834077 3.076479 6.358910 2.392047 3.842022 12 C 3.690922 2.945498 6.374761 2.407545 1.452492 13 C 5.022153 2.367092 4.131429 2.420076 2.912701 14 C 3.907708 4.086774 6.386163 2.814944 5.029788 15 C 1.746877 4.122624 7.829467 3.029061 4.310215 16 C 5.223016 1.354545 3.585082 3.732190 3.463825 17 C 6.261960 3.610976 3.609192 2.750552 3.657405 18 C 2.535244 6.229127 9.969068 4.402170 5.654724 19 C 6.521477 2.334569 2.343050 4.864210 4.500263 20 C 7.399045 4.104897 2.352477 4.138042 4.650877 21 C 5.974129 3.811171 6.091387 4.213082 1.340088 22 C 1.716316 5.984986 10.141224 5.146657 5.883863 23 C 7.483100 3.586142 1.342133 4.990881 4.980710 24 C 3.981809 7.608238 11.130773 5.192897 6.600396 25 C 7.102708 5.362624 6.592152 4.030095 2.090830 26 C 4.703779 8.694838 12.429749 6.560412 7.735858 27 C 4.972206 8.030360 11.073997 4.902329 6.657397 28 C 6.076786 9.967052 13.534397 7.478955 8.745702 29 C 6.288660 9.391112 12.295523 6.070148 7.804412 30 C 6.760822 10.282910 13.476579 7.270945 8.779060 31 C 8.190638 11.677107 14.741409 8.498488 10.016294 32 H 2.769173 2.321460 6.056629 3.303150 4.109254 33 H 3.306547 3.873904 7.430233 2.592477 2.073595 34 H 3.423328 2.290402 6.337316 3.353703 2.059869 35 H 4.374056 4.941824 6.946084 2.526112 5.194403 36 H 4.778409 3.909410 5.457791 3.101841 5.179756 37 H 3.805826 4.593845 7.069524 3.843584 5.940991 38 H 5.231886 4.596266 6.387389 0.976274 2.455545 39 H 6.478738 4.487161 4.492462 2.333611 3.857819 40 H 6.916772 2.572465 2.607806 5.834770 5.200021 41 H 8.356820 5.187730 2.591746 4.761137 5.447528 42 H 5.872215 3.445448 6.125541 4.887083 2.129266 43 H 2.452051 6.797012 11.099813 6.190889 6.710654 44 H 8.040217 6.362811 7.082945 4.626301 3.132091 45 H 4.433553 8.668781 12.662298 7.058706 7.992243 46 H 4.901221 7.411953 10.154313 3.968877 5.990996 47 H 6.775771 10.824177 14.525681 8.518794 9.656805 48 H 7.110868 9.867635 12.417563 6.219662 8.098224 6 7 8 9 10 6 N 0.000000 7 N 5.091370 0.000000 8 N 6.944683 2.249145 0.000000 9 N 7.609141 10.670105 12.633230 0.000000 10 C 3.222591 2.980642 4.501397 10.366591 0.000000 11 C 2.493158 4.460025 5.941117 10.043790 1.559567 12 C 3.562801 2.435461 3.608131 10.394629 1.545828 13 C 4.666800 3.413918 4.407393 11.812779 1.534900 14 C 3.026851 5.387606 7.028772 10.100354 2.552820 15 C 1.294504 4.904884 6.494622 8.864854 2.558653 16 C 5.506818 4.293432 4.676062 12.903250 2.568649 17 C 5.500806 3.694422 4.729909 12.216709 2.550089 18 C 1.380422 6.004316 7.746699 6.860206 4.439589 19 C 6.837146 5.211334 5.223202 14.203207 3.858663 20 C 6.833255 4.715226 5.268051 13.572687 3.841502 21 C 6.035642 2.196545 1.321442 12.223140 3.607207 22 C 2.310344 6.499762 7.948074 7.763314 4.817985 23 C 7.385066 5.360365 5.476848 14.483100 4.324182 24 C 2.458980 6.710783 8.584398 5.385884 5.546714 25 C 6.394351 1.319645 1.353652 11.695646 4.131180 26 C 3.742786 7.899070 9.661091 4.826422 6.834954 27 C 2.834354 6.491776 8.546785 4.827823 5.598251 28 C 4.877149 8.749490 10.577372 3.505778 7.930642 29 C 4.217641 7.498089 9.566528 3.506603 6.888907 30 C 5.070203 8.573076 10.536879 2.591247 7.957188 31 C 6.469868 9.703915 11.672304 1.157462 9.278189 32 H 3.325010 4.972145 6.096439 10.932767 2.140279 33 H 2.945091 2.741989 4.156836 9.416336 2.159491 34 H 4.039443 3.306873 3.916470 11.073421 2.190074 35 H 2.798650 5.294776 7.175601 9.317778 2.829784 36 H 4.063179 5.511927 6.989225 11.063297 2.770544 37 H 3.260776 6.391927 7.986063 10.147613 3.500246 38 H 3.784910 1.939409 4.073055 9.694788 1.941860 39 H 5.283181 3.548119 4.969542 11.524954 2.716196 40 H 7.563646 6.044949 5.773388 15.036436 4.718819 41 H 7.581097 5.292625 5.856761 13.993351 4.713445 42 H 6.381414 3.225875 2.149553 12.822069 4.015925 43 H 3.352696 7.361521 8.691929 7.729683 5.837608 44 H 7.103771 2.100446 2.149786 11.864556 4.966098 45 H 4.102048 8.321213 9.927617 5.627710 7.128999 46 H 2.454174 5.733895 7.875400 5.645876 4.811921 47 H 5.842113 9.704890 11.456680 3.487628 8.911045 48 H 4.846324 7.620497 9.750845 3.488858 7.211133 11 12 13 14 15 11 C 0.000000 12 C 2.545711 0.000000 13 C 2.525990 2.529271 0.000000 14 C 1.531718 3.904724 3.076645 0.000000 15 C 1.508125 2.907476 3.876705 2.488340 0.000000 16 C 3.151587 3.094460 1.391810 3.823878 4.481719 17 C 3.571431 3.638469 1.393811 3.636639 4.924550 18 C 3.676969 4.442291 5.911483 4.281240 2.220131 19 C 4.429434 4.394254 2.446966 4.843485 5.816909 20 C 4.741329 4.799248 2.435525 4.689934 6.172213 21 C 4.907032 2.534551 3.630327 6.129039 5.435086 22 C 3.915951 4.588458 6.198508 4.752754 2.437041 23 C 5.062693 5.077124 2.789302 5.182714 6.521414 24 C 4.943728 5.557811 7.046763 5.336620 3.586230 25 C 5.647476 3.482285 4.228317 6.576809 6.158289 26 C 6.168889 6.702312 8.340925 6.600443 4.727591 27 C 5.221951 5.789370 7.053380 5.390474 4.121428 28 C 7.359264 7.823390 9.441719 7.676978 5.974091 29 C 6.582527 7.054234 8.321280 6.660531 5.505279 30 C 7.540208 7.980153 9.436445 7.706148 6.302365 31 C 8.919231 9.304374 10.738959 9.017332 7.717826 32 H 1.092571 2.819877 2.630507 2.149925 2.108205 33 H 2.801225 1.090905 3.464567 4.149153 2.583490 34 H 2.762423 1.088459 2.830349 4.234379 3.119260 35 H 2.165339 4.181696 3.547654 1.089621 2.745701 36 H 2.173326 4.243812 2.708273 1.091595 3.443740 37 H 2.164231 4.701737 4.016705 1.092079 2.717126 38 H 3.225769 2.420593 2.734358 3.779314 3.761070 39 H 3.766146 3.875803 2.128351 3.651414 4.959539 40 H 5.136616 5.075868 3.422142 5.617289 6.451548 41 H 5.627311 5.708443 3.420821 5.398622 7.033891 42 H 5.097292 2.872712 3.943571 6.407697 5.614457 43 H 4.949947 5.468535 7.200739 5.791713 3.496117 44 H 6.496015 4.465839 5.024395 7.292744 6.998722 45 H 6.352807 6.888085 8.610059 6.898616 4.855069 46 H 4.569997 5.178901 6.204658 4.639966 3.714094 47 H 8.297597 8.730624 10.426650 8.647412 6.869656 48 H 7.045104 7.476592 8.566548 6.994556 6.135422 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633662 6.827493 0.000000 19 C 1.381756 2.781376 7.990714 0.000000 20 C 2.750573 1.389623 8.158262 2.421361 0.000000 21 C 3.761725 4.310902 6.813494 4.519122 4.991502 22 C 6.653454 7.303384 1.365162 8.000767 8.563239 23 C 2.360138 2.382209 8.643361 1.383939 1.382912 24 C 7.908427 7.807559 1.474507 9.258973 9.174069 25 C 4.885412 4.335690 7.258846 5.552862 5.060551 26 C 9.119607 9.163941 2.508816 10.482841 10.526081 27 C 8.102067 7.584371 2.482813 9.406105 8.956594 28 C 10.312597 10.156692 3.777595 11.669477 11.532994 29 C 9.421160 8.751498 3.760968 10.708725 10.114311 30 C 10.451442 9.975787 4.268985 11.775794 11.350061 31 C 11.800652 11.196954 5.702752 13.111109 12.562322 32 H 2.730137 3.848810 4.308626 3.954490 4.809474 33 H 4.129664 4.489615 3.621793 5.458291 5.741246 34 H 2.886092 4.123085 4.772411 4.158036 5.111879 35 H 4.556493 3.852650 4.095792 5.578484 5.003854 36 H 3.369038 3.012723 5.347192 4.151857 3.854622 37 H 4.537747 4.636531 4.297679 5.499032 5.579971 38 H 4.019137 2.901587 4.941651 5.074708 4.220600 39 H 3.346722 1.082509 6.629669 3.863831 2.145748 40 H 2.150201 3.863671 8.635339 1.082353 3.406825 41 H 3.833549 2.163825 8.933149 3.395032 1.083092 42 H 3.700604 4.808403 7.078002 4.386050 5.369750 43 H 7.573011 8.342718 2.208946 8.908620 9.588940 44 H 5.769778 4.883793 7.970509 6.332777 5.514294 45 H 9.243982 9.555184 2.738246 10.607708 10.889931 46 H 7.337747 6.623207 2.669543 8.598668 7.985480 47 H 11.244574 11.187008 4.651635 12.609338 12.561437 48 H 9.757740 8.830975 4.627888 10.992357 10.162553 21 22 23 24 25 21 C 0.000000 22 C 6.878670 0.000000 23 C 5.059587 8.842086 0.000000 24 C 7.796578 2.536424 9.799511 0.000000 25 C 2.090664 7.684946 5.603830 7.941053 0.000000 26 C 8.857881 3.024221 11.097975 1.399386 9.079503 27 C 7.925870 3.767801 9.757123 1.398639 7.711105 28 C 9.884044 4.405469 12.201763 2.419770 9.892451 29 C 9.055354 4.948757 10.990993 2.419811 8.648392 30 C 9.976392 5.208556 12.156817 2.794638 9.699099 31 C 11.201202 6.618691 13.431913 4.228422 10.772561 32 H 4.947425 4.215755 4.824700 5.691163 6.037941 33 H 3.195597 3.839090 6.118421 4.637634 3.873832 34 H 2.646000 4.605733 5.097673 6.031708 4.138496 35 H 6.406665 4.861339 5.736587 4.900218 6.528321 36 H 6.159684 5.777524 4.329366 6.399035 6.583193 37 H 7.008583 4.625849 5.936022 5.362893 7.594619 38 H 3.697089 5.684812 5.120730 5.623233 3.160131 39 H 4.698192 7.295202 3.367646 7.440021 4.282949 40 H 5.025771 8.494567 2.159910 9.968065 6.297665 41 H 5.777163 9.439825 2.140103 9.853687 5.528422 42 H 1.080587 6.936525 5.163149 8.177247 3.149569 43 H 7.617261 1.079288 9.813053 2.940815 8.493815 44 H 3.135122 8.509803 6.190501 8.512500 1.080680 45 H 9.031814 2.727639 11.339879 2.159956 9.481390 46 H 7.301635 4.030897 8.852272 2.142502 6.974262 47 H 10.748400 5.065571 13.191736 3.402123 10.819101 48 H 9.361765 5.889187 11.143493 3.402373 8.722399 26 27 28 29 30 26 C 0.000000 27 C 2.409174 0.000000 28 C 1.383338 2.783468 0.000000 29 C 2.783348 1.384273 2.420931 0.000000 30 C 2.406362 2.406367 1.398501 1.397455 0.000000 31 C 3.717095 3.717939 2.452597 2.452734 1.433785 32 H 6.806673 6.141416 8.073262 7.518868 8.387851 33 H 5.731780 4.917347 6.823722 6.153289 7.008163 34 H 7.067888 6.470412 8.280351 7.775226 8.595830 35 H 6.224371 4.702256 7.166729 5.886729 7.024907 36 H 7.680982 6.375787 8.741194 7.614411 8.715252 37 H 6.504533 5.571915 7.605748 6.821566 7.747028 38 H 6.955374 5.254654 7.802864 6.326959 7.532190 39 H 8.826282 7.037757 9.711303 8.112349 9.396658 40 H 11.132455 10.224285 12.368083 11.554264 12.564697 41 H 11.230673 9.507895 12.165868 10.588762 11.876850 42 H 9.167941 8.470456 10.274571 9.655566 10.499481 43 H 2.913675 4.308244 4.247061 5.307067 5.284617 44 H 9.651133 8.132081 10.352910 8.947624 10.032941 45 H 1.083763 3.397299 2.129365 3.867016 3.382591 46 H 3.386465 1.082584 3.865985 2.145095 3.391372 47 H 2.144703 3.867206 1.083747 3.402633 2.154961 48 H 3.867200 2.145956 3.402650 1.083860 2.153705 31 32 33 34 35 31 C 0.000000 32 H 9.792945 0.000000 33 H 8.327088 3.265080 0.000000 34 H 9.959591 2.608914 1.777352 0.000000 35 H 8.271706 3.056868 4.254578 4.738794 0.000000 36 H 9.999501 2.498726 4.718845 4.533518 1.773681 37 H 9.062222 2.475386 4.855794 4.875007 1.772259 38 H 8.699821 4.038339 2.603649 3.469996 3.477637 39 H 10.548592 4.311608 4.531877 4.585452 3.549797 40 H 13.926930 4.477914 6.132865 4.635325 6.447166 41 H 13.026630 5.789194 6.596773 6.112887 5.568119 42 H 11.770791 4.910436 3.575914 2.545225 6.840984 43 H 6.623884 5.149532 4.681523 5.390329 5.915691 44 H 11.008736 6.969309 4.770530 5.190605 7.126282 45 H 4.580026 6.836055 5.940038 7.091397 6.682268 46 H 4.595037 5.574973 4.422981 5.960298 3.854647 47 H 2.673232 8.949839 7.714404 9.121718 8.182328 48 H 2.673263 8.047501 6.637428 8.294472 6.107860 36 37 38 39 40 36 H 0.000000 37 H 1.769913 0.000000 38 H 3.981013 4.814101 0.000000 39 H 3.163475 4.707403 2.416247 0.000000 40 H 4.955083 6.143225 6.051801 4.946094 0.000000 41 H 4.522672 6.287361 4.770990 2.497664 4.292761 42 H 6.428917 7.184909 4.526858 5.369354 4.673144 43 H 6.811759 5.584802 6.680449 8.355684 9.334165 44 H 7.266194 8.342036 3.683732 4.666428 7.112350 45 H 7.984682 6.706330 7.484751 9.329440 11.167916 46 H 5.552442 4.970374 4.336514 6.019774 9.470122 47 H 9.723184 8.514026 8.834981 10.768359 13.269597 48 H 7.864058 7.240636 6.405452 8.085136 11.896418 41 42 43 44 45 41 H 0.000000 42 H 6.244195 0.000000 43 H 10.484433 7.601990 0.000000 44 H 5.792922 4.165203 9.321074 0.000000 45 H 11.665060 9.218314 2.253729 10.135620 0.000000 46 H 8.490676 7.913518 4.778564 7.369013 4.288527 47 H 13.215835 11.090450 4.696762 11.287328 2.452409 48 H 10.533735 10.053533 6.327470 8.900925 4.950845 46 47 48 46 H 0.000000 47 H 4.949728 0.000000 48 H 2.477769 4.297249 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746656 0.0627202 0.0596012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2939732554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000005 -0.000010 -0.000008 Rot= 1.000000 -0.000010 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3429 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 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 0.000002395 -0.000002948 0.000000058 2 9 0.000000654 -0.000001752 -0.000000795 3 9 0.000006316 0.000001871 0.000002607 4 8 0.000002914 0.000001614 0.000003332 5 7 0.000004439 -0.000008408 -0.000004391 6 7 0.000003399 0.000000842 -0.000005536 7 7 0.000006806 0.000003916 0.000009566 8 7 -0.000003045 0.000000433 0.000006076 9 7 0.000004092 0.000003831 -0.000002799 10 6 -0.000002624 0.000004500 -0.000004256 11 6 -0.000000955 -0.000004977 -0.000002207 12 6 -0.000003522 -0.000000660 0.000006546 13 6 0.000001947 0.000001057 0.000000562 14 6 0.000000800 0.000000034 -0.000003994 15 6 -0.000002776 -0.000001197 0.000002046 16 6 -0.000007777 -0.000001930 -0.000000412 17 6 -0.000000253 0.000000879 0.000000862 18 6 -0.000003862 -0.000003007 -0.000002985 19 6 0.000011100 -0.000000340 0.000007733 20 6 0.000000917 0.000002539 0.000001879 21 6 -0.000000266 0.000003530 0.000007194 22 6 0.000000822 -0.000001936 -0.000001753 23 6 -0.000010859 0.000001051 -0.000008400 24 6 0.000001190 0.000000397 0.000000123 25 6 -0.000006672 -0.000002769 0.000003556 26 6 0.000001268 -0.000002511 0.000001428 27 6 0.000001174 0.000002394 -0.000005387 28 6 0.000003069 -0.000001465 0.000002521 29 6 -0.000002489 0.000002021 -0.000002610 30 6 0.000000321 0.000002304 -0.000004028 31 6 -0.000007769 -0.000001545 0.000003574 32 1 -0.000000406 0.000000931 -0.000003004 33 1 0.000000437 -0.000002631 0.000000127 34 1 0.000001897 -0.000000423 0.000000291 35 1 0.000000233 0.000001947 -0.000002909 36 1 0.000001529 0.000001543 -0.000001849 37 1 -0.000000504 0.000001654 -0.000003242 38 1 -0.000003664 -0.000000775 0.000000927 39 1 -0.000000963 0.000003097 0.000000452 40 1 -0.000001783 -0.000001462 -0.000001270 41 1 -0.000001146 0.000003285 0.000000129 42 1 0.000002247 -0.000003291 0.000002706 43 1 0.000000438 -0.000003939 -0.000002020 44 1 0.000000662 0.000000565 0.000005452 45 1 0.000000569 -0.000001569 -0.000003765 46 1 0.000000347 0.000001629 0.000000321 47 1 0.000000024 -0.000001234 -0.000002110 48 1 -0.000000673 0.000002907 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011100 RMS 0.000003391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006914 RMS 0.000001521 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= -3.08D-09 DEPred=-3.56D-09 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.33D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00087 0.00285 0.00327 0.00494 0.00633 Eigenvalues --- 0.00726 0.01013 0.01296 0.01324 0.01537 Eigenvalues --- 0.01718 0.01819 0.01884 0.02021 0.02107 Eigenvalues --- 0.02120 0.02172 0.02178 0.02208 0.02211 Eigenvalues --- 0.02214 0.02221 0.02230 0.02237 0.02241 Eigenvalues --- 0.02267 0.02275 0.02305 0.02311 0.02321 Eigenvalues --- 0.02469 0.02498 0.02532 0.02957 0.03851 Eigenvalues --- 0.04589 0.04881 0.05073 0.05505 0.05594 Eigenvalues --- 0.05686 0.05932 0.06234 0.06684 0.07073 Eigenvalues --- 0.07364 0.08189 0.08552 0.09381 0.12790 Eigenvalues --- 0.14881 0.15615 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16068 0.16106 0.16255 0.16374 0.17176 Eigenvalues --- 0.17910 0.19220 0.21154 0.22029 0.22264 Eigenvalues --- 0.22744 0.22905 0.23505 0.24051 0.24213 Eigenvalues --- 0.24415 0.24681 0.24830 0.24977 0.25014 Eigenvalues --- 0.25388 0.25501 0.25847 0.26273 0.27075 Eigenvalues --- 0.27887 0.28056 0.28590 0.29422 0.31484 Eigenvalues --- 0.31879 0.32825 0.33938 0.34563 0.34603 Eigenvalues --- 0.34709 0.34770 0.34887 0.35090 0.35226 Eigenvalues --- 0.35496 0.35525 0.35539 0.35620 0.35703 Eigenvalues --- 0.35717 0.35753 0.35834 0.35986 0.36174 Eigenvalues --- 0.36775 0.40696 0.42149 0.42698 0.43013 Eigenvalues --- 0.43215 0.43953 0.45047 0.45843 0.46586 Eigenvalues --- 0.46878 0.47109 0.47626 0.48010 0.48105 Eigenvalues --- 0.48647 0.49392 0.49802 0.50589 0.52513 Eigenvalues --- 0.52926 0.53949 0.55995 0.57527 0.62307 Eigenvalues --- 0.63867 0.69396 1.31445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.84324806D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17442 -0.17442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012987 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 3.30112 0.00000 -0.00000 -0.00001 -0.00001 3.30111 R2 3.24337 -0.00000 0.00000 0.00000 0.00000 3.24337 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53626 -0.00001 -0.00000 -0.00001 -0.00001 2.53626 R5 2.66205 -0.00000 0.00000 0.00000 0.00000 2.66205 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 0.00000 2.55772 R8 2.74481 -0.00000 -0.00000 -0.00001 -0.00001 2.74480 R9 2.53240 0.00000 -0.00000 0.00000 0.00000 2.53240 R10 2.44626 0.00000 0.00000 0.00001 0.00001 2.44626 R11 2.60862 -0.00000 -0.00000 -0.00001 -0.00001 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00001 -0.00000 0.00000 0.00000 2.18729 R16 2.94715 0.00000 0.00000 0.00001 0.00001 2.94716 R17 2.92119 0.00000 -0.00000 0.00001 0.00001 2.92120 R18 2.90054 0.00000 0.00000 -0.00000 0.00000 2.90054 R19 2.89453 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84994 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05689 -0.00000 0.00000 -0.00000 -0.00000 2.05689 R24 2.63014 0.00000 0.00000 0.00001 0.00001 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61114 -0.00001 -0.00000 -0.00001 -0.00001 2.61113 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78641 0.00000 0.00000 0.00000 0.00001 2.78642 R34 2.61527 0.00001 0.00000 0.00001 0.00001 2.61528 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64304 0.00000 0.00000 0.00001 0.00001 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R47 2.64278 0.00000 0.00000 0.00001 0.00001 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70946 -0.00000 -0.00000 -0.00001 -0.00001 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87859 -0.00000 -0.00000 -0.00001 -0.00001 1.87858 A3 2.10142 0.00000 -0.00000 0.00001 0.00001 2.10143 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27432 -0.00000 -0.00000 -0.00001 -0.00001 2.27431 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79614 -0.00000 -0.00000 -0.00000 -0.00000 1.79614 A8 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A9 1.87240 0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90347 0.00000 -0.00000 -0.00000 -0.00001 1.90346 A11 1.92908 -0.00000 0.00000 0.00000 0.00000 1.92908 A12 1.92201 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90988 0.00000 0.00000 -0.00000 -0.00000 1.90988 A14 1.92630 0.00000 -0.00000 0.00001 0.00001 1.92631 A15 1.94323 0.00000 -0.00000 0.00001 0.00001 1.94323 A16 1.97268 -0.00000 0.00000 -0.00000 -0.00000 1.97268 A17 1.85478 -0.00000 0.00000 -0.00001 -0.00001 1.85477 A18 1.91781 -0.00000 0.00000 -0.00001 -0.00000 1.91781 A19 1.90008 0.00000 -0.00000 0.00001 0.00001 1.90009 A20 1.87159 0.00000 -0.00000 0.00000 -0.00000 1.87159 A21 1.94788 0.00000 -0.00000 -0.00000 -0.00000 1.94788 A22 1.89183 0.00000 0.00000 0.00001 0.00001 1.89184 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89793 -0.00000 -0.00000 -0.00001 -0.00001 1.89791 A25 1.94246 0.00000 -0.00000 0.00001 0.00001 1.94247 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 -0.00000 -0.00000 -0.00001 2.14059 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92420 0.00000 -0.00000 -0.00000 -0.00000 1.92420 A31 1.93322 0.00000 -0.00000 0.00000 0.00000 1.93322 A32 1.92014 -0.00000 0.00000 -0.00001 -0.00001 1.92013 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00001 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 0.00000 1.89008 A36 1.98287 0.00000 -0.00000 0.00000 0.00000 1.98287 A37 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A38 2.18984 -0.00000 -0.00000 -0.00001 -0.00001 2.18983 A39 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A40 2.04406 0.00000 0.00000 0.00001 0.00001 2.04406 A41 2.16121 0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 -0.00000 0.00000 0.00000 2.13090 A43 2.05898 0.00000 -0.00000 0.00000 -0.00000 2.05898 A44 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A45 2.00000 0.00000 -0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00001 2.07505 A47 2.20813 -0.00000 -0.00000 -0.00001 -0.00001 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11267 0.00000 0.00000 0.00001 0.00001 2.11268 A50 2.12572 -0.00000 -0.00000 -0.00001 -0.00001 2.12571 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A54 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A55 2.14384 -0.00000 0.00000 -0.00000 0.00000 2.14384 A56 2.21132 0.00000 -0.00000 -0.00000 -0.00000 2.21131 A57 1.92334 0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10991 -0.00000 0.00000 0.00000 0.00000 2.10991 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00001 2.06842 A61 2.08334 0.00000 0.00000 0.00001 0.00001 2.08334 A62 2.13142 -0.00000 0.00000 -0.00000 -0.00000 2.13142 A63 2.12213 -0.00000 0.00000 -0.00001 -0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A66 1.99940 0.00000 0.00000 0.00000 0.00000 1.99940 A67 2.12562 -0.00000 -0.00000 -0.00001 -0.00001 2.12561 A68 2.15816 0.00000 0.00000 0.00001 0.00001 2.15816 A69 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A70 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A71 2.07403 0.00000 -0.00000 0.00000 0.00000 2.07403 A72 2.10846 -0.00000 -0.00000 -0.00000 -0.00000 2.10846 A73 2.07468 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10004 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A77 2.09360 0.00000 -0.00000 0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 -0.00000 0.00000 0.00000 2.09972 A80 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09377 0.00000 -0.00000 0.00001 0.00000 2.09377 A82 2.09397 -0.00000 0.00000 -0.00001 -0.00001 2.09397 A83 2.09544 -0.00000 0.00000 -0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00001 0.00001 0.00002 3.14121 A85 3.14116 -0.00000 0.00000 0.00000 0.00001 3.14116 D1 0.00653 0.00000 -0.00000 0.00001 0.00001 0.00654 D2 3.12129 -0.00000 -0.00000 -0.00002 -0.00002 3.12127 D3 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00444 D4 3.13167 0.00000 0.00001 0.00000 0.00002 3.13169 D5 -2.81354 -0.00000 -0.00001 -0.00012 -0.00013 -2.81367 D6 -0.73217 -0.00000 -0.00000 -0.00013 -0.00013 -0.73230 D7 1.38853 -0.00000 -0.00001 -0.00012 -0.00012 1.38840 D8 3.11558 -0.00000 0.00000 -0.00010 -0.00010 3.11548 D9 -0.00011 -0.00000 0.00002 -0.00008 -0.00006 -0.00017 D10 -0.97965 0.00000 0.00001 -0.00000 0.00000 -0.97965 D11 1.11004 -0.00000 0.00001 -0.00002 -0.00001 1.11002 D12 -3.11379 -0.00000 0.00001 -0.00002 -0.00001 -3.11380 D13 2.12987 0.00000 -0.00002 -0.00003 -0.00005 2.12982 D14 -2.06363 -0.00000 -0.00002 -0.00004 -0.00006 -2.06369 D15 -0.00427 -0.00000 -0.00002 -0.00004 -0.00006 -0.00433 D16 -0.00435 0.00000 -0.00002 0.00007 0.00005 -0.00431 D17 -3.14047 0.00000 -0.00001 0.00003 0.00003 -3.14044 D18 -3.11665 0.00000 0.00001 0.00009 0.00010 -3.11655 D19 0.03043 0.00000 0.00002 0.00006 0.00008 0.03050 D20 -0.00666 -0.00000 -0.00000 -0.00001 -0.00002 -0.00668 D21 -3.11998 0.00000 0.00000 0.00001 0.00001 -3.11996 D22 0.00316 -0.00000 0.00000 0.00001 0.00002 0.00318 D23 -3.13382 -0.00000 -0.00000 0.00001 0.00000 -3.13381 D24 0.00457 0.00000 -0.00002 0.00007 0.00005 0.00462 D25 -3.14022 0.00000 -0.00000 0.00001 0.00001 -3.14021 D26 0.00664 -0.00000 0.00000 -0.00002 -0.00002 0.00662 D27 -3.14069 0.00000 -0.00001 0.00001 0.00001 -3.14069 D28 -0.00710 -0.00000 0.00001 -0.00003 -0.00002 -0.00712 D29 3.13776 0.00000 -0.00001 0.00003 0.00002 3.13778 D30 -0.91217 0.00000 -0.00002 0.00008 0.00006 -0.91211 D31 1.25636 -0.00000 -0.00001 0.00007 0.00006 1.25642 D32 -2.97870 -0.00000 -0.00001 0.00007 0.00005 -2.97864 D33 -2.98160 0.00000 -0.00001 0.00008 0.00007 -2.98153 D34 -0.81307 0.00000 -0.00001 0.00008 0.00007 -0.81300 D35 1.23506 0.00000 -0.00001 0.00007 0.00006 1.23512 D36 1.18123 0.00000 -0.00001 0.00008 0.00006 1.18130 D37 -2.93342 -0.00000 -0.00001 0.00007 0.00006 -2.93336 D38 -0.88529 -0.00000 -0.00001 0.00007 0.00005 -0.88524 D39 1.16842 0.00000 0.00001 0.00006 0.00007 1.16848 D40 -0.91767 0.00000 0.00001 0.00006 0.00007 -0.91760 D41 -3.01959 0.00000 0.00001 0.00006 0.00007 -3.01952 D42 -3.06450 0.00000 0.00001 0.00005 0.00006 -3.06444 D43 1.13260 -0.00000 0.00001 0.00006 0.00007 1.13266 D44 -0.96932 0.00000 0.00001 0.00006 0.00006 -0.96926 D45 -0.95396 0.00000 0.00001 0.00005 0.00006 -0.95390 D46 -3.04005 -0.00000 0.00001 0.00005 0.00007 -3.03998 D47 1.14122 -0.00000 0.00001 0.00005 0.00006 1.14128 D48 -3.09437 -0.00000 0.00001 0.00005 0.00007 -3.09430 D49 0.05198 0.00000 0.00001 0.00006 0.00007 0.05205 D50 1.13053 -0.00000 0.00001 0.00005 0.00006 1.13059 D51 -2.00631 -0.00000 0.00001 0.00006 0.00007 -2.00624 D52 -0.98723 0.00000 0.00001 0.00006 0.00006 -0.98717 D53 2.15912 0.00000 0.00001 0.00006 0.00007 2.15918 D54 1.12532 0.00000 0.00002 0.00003 0.00005 1.12537 D55 -0.97771 -0.00000 0.00002 0.00003 0.00005 -0.97766 D56 -3.06681 -0.00000 0.00002 0.00003 0.00005 -3.06676 D57 -1.07387 0.00000 0.00002 0.00003 0.00005 -1.07382 D58 3.10628 0.00000 0.00002 0.00003 0.00005 3.10633 D59 1.01719 0.00000 0.00002 0.00003 0.00005 1.01724 D60 -3.11876 -0.00000 0.00002 0.00003 0.00005 -3.11871 D61 1.06140 -0.00000 0.00002 0.00003 0.00005 1.06145 D62 -1.02770 -0.00000 0.00002 0.00003 0.00005 -1.02765 D63 1.94456 -0.00000 0.00000 -0.00004 -0.00004 1.94453 D64 -1.22723 -0.00000 0.00000 -0.00007 -0.00007 -1.22730 D65 -2.15626 0.00000 0.00000 -0.00004 -0.00003 -2.15629 D66 0.95514 -0.00000 0.00000 -0.00007 -0.00006 0.95507 D67 -0.09367 0.00000 0.00000 -0.00003 -0.00002 -0.09369 D68 3.01773 0.00000 0.00000 -0.00006 -0.00006 3.01767 D69 -0.00039 0.00000 -0.00000 0.00001 0.00001 -0.00039 D70 -3.14110 0.00000 -0.00000 0.00001 0.00001 -3.14110 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13666 D72 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00405 D73 3.14059 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D74 0.00726 -0.00000 0.00000 -0.00001 -0.00001 0.00726 D75 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D76 -3.12986 -0.00000 0.00000 -0.00000 -0.00000 -3.12987 D77 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D78 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00056 -0.00000 0.00000 -0.00000 0.00000 -0.00056 D82 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 -0.00001 -0.00001 0.00180 D86 -3.13374 -0.00000 -0.00001 -0.00001 -0.00003 -3.13377 D87 3.13837 0.00000 0.00000 0.00000 0.00001 3.13838 D88 0.00282 -0.00000 -0.00001 -0.00000 -0.00001 0.00281 D89 -3.03187 -0.00000 -0.00010 0.00002 -0.00008 -3.03195 D90 0.11042 -0.00000 -0.00010 0.00001 -0.00009 0.11033 D91 0.11494 0.00000 -0.00011 0.00001 -0.00010 0.11484 D92 -3.02595 -0.00000 -0.00011 0.00000 -0.00010 -3.02606 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13582 -0.00000 -0.00000 -0.00001 -0.00001 -3.13583 D102 0.01309 -0.00000 -0.00001 -0.00000 -0.00001 0.01307 D103 0.00508 -0.00000 -0.00001 0.00000 -0.00000 0.00507 D104 -3.12920 -0.00000 -0.00001 0.00000 -0.00001 -3.12921 D105 3.13692 0.00000 0.00000 0.00000 0.00001 3.13693 D106 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00289 D107 -0.00400 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D111 3.13161 0.00000 0.00001 -0.00000 0.00001 3.13162 D112 -0.00640 0.00000 0.00000 0.00000 0.00001 -0.00639 D113 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000807 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-1.868971D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748000 -1.742329 2.564894 2 9 0 -3.544026 -1.096409 1.742106 3 9 0 -7.012187 -1.095369 -1.396056 4 8 0 -0.865291 0.259086 -1.277837 5 7 0 -2.115761 2.041369 0.697830 6 7 0 1.541414 -1.027620 0.241456 7 7 0 -1.825020 2.732873 -0.428769 8 7 0 -3.466187 3.760828 0.715146 9 7 0 8.631357 0.989471 -1.646152 10 6 0 -1.554579 -0.222115 -0.147458 11 6 0 -0.891132 -1.573721 0.259067 12 6 0 -1.418844 0.803597 1.001056 13 6 0 -3.034164 -0.459270 -0.479879 14 6 0 -0.807451 -2.533851 -0.931442 15 6 0 0.474783 -1.398964 0.874032 16 6 0 -3.958740 -0.882512 0.470474 17 6 0 -3.520511 -0.262455 -1.771171 18 6 0 2.647299 -0.984110 1.066488 19 6 0 -5.295177 -1.103970 0.198210 20 6 0 -4.855057 -0.471494 -2.097280 21 6 0 -3.096589 2.668914 1.361157 22 6 0 2.403770 -1.338511 2.362159 23 6 0 -5.719218 -0.888611 -1.101449 24 6 0 3.943420 -0.568799 0.499241 25 6 0 -2.662553 3.751214 -0.374096 26 6 0 5.124065 -0.628027 1.248143 27 6 0 4.002145 -0.102547 -0.818089 28 6 0 6.330448 -0.227893 0.702111 29 6 0 5.204077 0.299228 -1.374995 30 6 0 6.375489 0.239100 -0.615350 31 6 0 7.623623 0.654140 -1.185991 32 1 0 -1.536259 -2.013772 1.023185 33 1 0 -0.361566 1.030299 1.145424 34 1 0 -1.833052 0.414635 1.929431 35 1 0 -0.149625 -2.126704 -1.698756 36 1 0 -1.795213 -2.698692 -1.365871 37 1 0 -0.410479 -3.498052 -0.606846 38 1 0 -1.056774 1.213114 -1.357047 39 1 0 -2.821531 0.056115 -2.533907 40 1 0 -5.975907 -1.431724 0.973241 41 1 0 -5.224621 -0.316747 -3.103543 42 1 0 -3.499001 2.303792 2.295189 43 1 0 3.089955 -1.379349 3.194232 44 1 0 -2.688648 4.508834 -1.144291 45 1 0 5.108153 -0.996167 2.267339 46 1 0 3.089174 -0.058648 -1.398212 47 1 0 7.239630 -0.278170 1.289791 48 1 0 5.239960 0.660813 -2.396133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417656 0.000000 3 F 8.736600 4.677200 0.000000 4 O 4.623306 4.258291 6.295463 0.000000 5 N 5.099356 3.602236 6.180490 2.939978 0.000000 6 N 2.557083 5.302676 8.709197 3.123474 4.796030 7 N 5.967402 4.725577 6.519032 2.785968 1.353489 8 N 7.173959 4.965225 6.372906 4.795711 2.186433 9 N 9.345745 12.809025 15.783838 9.531811 11.049945 10 C 3.869080 2.879712 5.666308 1.408698 2.480483 11 C 2.834082 3.076536 6.358896 2.392054 3.842018 12 C 3.690873 2.945433 6.374770 2.407544 1.452487 13 C 5.022117 2.367092 4.131424 2.420079 2.912672 14 C 3.907724 4.086923 6.386223 2.814930 5.029795 15 C 1.746872 4.122610 7.829444 3.029104 4.310204 16 C 5.222958 1.354544 3.585077 3.732193 3.463718 17 C 6.261923 3.610976 3.609191 2.750559 3.657443 18 C 2.535242 6.229091 9.969061 4.402237 5.654748 19 C 6.521403 2.334567 2.343049 4.864209 4.500163 20 C 7.398996 4.104900 2.352476 4.138051 4.650899 21 C 5.974020 3.810903 6.091301 4.213105 1.340090 22 C 1.716317 5.984927 10.141181 5.146713 5.883855 23 C 7.483036 3.586147 1.342129 4.990884 4.980671 24 C 3.981809 7.608214 11.130801 5.192985 6.600461 25 C 7.102714 5.362346 6.591895 4.030119 2.090831 26 C 4.703769 8.694778 12.429754 6.560482 7.735865 27 C 4.972215 8.030383 11.074080 4.902456 6.657564 28 C 6.076775 9.967002 13.534427 7.479037 8.745743 29 C 6.288664 9.391135 12.295627 6.070278 7.804594 30 C 6.760816 10.282896 13.476652 7.271050 8.779176 31 C 8.190628 11.677096 14.741501 8.498598 10.016427 32 H 2.769186 2.321536 6.056565 3.303148 4.109240 33 H 3.306584 3.873882 7.430231 2.592432 2.073597 34 H 3.423176 2.290366 6.337382 3.353704 2.059862 35 H 4.374035 4.941962 6.946224 2.526132 5.194434 36 H 4.778440 3.909627 5.457872 3.101767 5.179748 37 H 3.805860 4.593972 7.069532 3.843588 5.940989 38 H 5.231967 4.596201 6.387296 0.976274 2.455601 39 H 6.478714 4.487160 4.492462 2.333621 3.857910 40 H 6.916702 2.572476 2.607792 5.834774 5.199899 41 H 8.356774 5.187734 2.591748 4.761149 5.447582 42 H 5.872040 3.445184 6.125525 4.887102 2.129267 43 H 2.452054 6.796942 11.099759 6.190948 6.710649 44 H 8.040251 6.362523 7.082616 4.626318 3.132090 45 H 4.433534 8.668686 12.662264 7.058751 7.992179 46 H 4.901233 7.412009 10.154422 3.969035 5.991228 47 H 6.775759 10.824109 14.525697 8.518868 9.656813 48 H 7.110877 9.867687 12.417706 6.219812 8.098467 6 7 8 9 10 6 N 0.000000 7 N 5.091502 0.000000 8 N 6.944760 2.249147 0.000000 9 N 7.609140 10.670393 12.633555 0.000000 10 C 3.222617 2.980642 4.501352 10.366644 0.000000 11 C 2.493153 4.460046 5.941071 10.043784 1.559571 12 C 3.562790 2.435464 3.608127 10.394652 1.545831 13 C 4.666825 3.413856 4.407262 11.812850 1.534900 14 C 3.026811 5.387625 7.028735 10.100282 2.552832 15 C 1.294507 4.904943 6.494609 8.864854 2.558657 16 C 5.506832 4.293298 4.675798 12.903293 2.568649 17 C 5.500839 3.694417 4.729855 12.216826 2.550090 18 C 1.380418 6.004448 7.746780 6.860202 4.439604 19 C 6.837154 5.211186 5.222901 14.203257 3.858657 20 C 6.833286 4.715190 5.267946 13.572814 3.841504 21 C 6.035658 2.196546 1.321442 12.223303 3.607183 22 C 2.310345 6.499855 7.948101 7.763304 4.817992 23 C 7.385086 5.360263 5.476628 14.483193 4.324180 24 C 2.458984 6.710972 8.584554 5.385877 5.546747 25 C 6.394490 1.319647 1.353650 11.696057 4.131140 26 C 3.742791 7.899207 9.661189 4.826421 6.834965 27 C 2.834360 6.492074 8.547074 4.827814 5.598323 28 C 4.877153 8.749668 10.577529 3.505780 7.930665 29 C 4.217647 7.498412 9.566862 3.506595 6.888982 30 C 5.070205 8.573334 10.537143 2.591245 7.957236 31 C 6.469869 9.704194 11.672606 1.157463 9.278242 32 H 3.325006 4.972142 6.096353 10.932760 2.140275 33 H 2.945084 2.741995 4.156874 9.416327 2.159482 34 H 4.039353 3.306872 3.916457 11.073350 2.190084 35 H 2.798574 5.294837 7.175621 9.317669 2.829819 36 H 4.063135 5.511891 6.989148 11.063203 2.770536 37 H 3.260757 6.391953 7.986010 10.147552 3.500252 38 H 3.785061 1.939476 4.073095 9.695023 1.941854 39 H 5.283220 3.548193 4.969591 11.525099 2.716196 40 H 7.563657 6.044779 5.773032 15.036474 4.718820 41 H 7.581133 5.292625 5.856713 13.993509 4.713449 42 H 6.381372 3.225875 2.149551 12.822136 4.015907 43 H 3.352696 7.361622 8.691967 7.729667 5.837617 44 H 7.103946 2.100443 2.149787 11.865087 4.966051 45 H 4.102051 8.321275 9.927619 5.627711 7.128983 46 H 2.454177 5.734258 7.875750 5.645867 4.812021 47 H 5.842119 9.705035 11.456799 3.487631 8.911057 48 H 4.846331 7.620886 9.751264 3.488848 7.211231 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525991 2.529280 0.000000 14 C 1.531720 3.904729 3.076694 0.000000 15 C 1.508127 2.907444 3.876701 2.488339 0.000000 16 C 3.151616 3.094439 1.391814 3.823991 4.481709 17 C 3.571403 3.638504 1.393809 3.636630 4.924543 18 C 3.676964 4.442263 5.911492 4.281206 2.220128 19 C 4.429445 4.394239 2.446962 4.843589 5.816889 20 C 4.741305 4.799281 2.435525 4.689947 6.172203 21 C 4.906994 2.534544 3.630268 6.129024 5.435037 22 C 3.915955 4.588421 6.198498 4.752746 2.437041 23 C 5.062686 5.077136 2.789300 5.182776 6.521398 24 C 4.943728 5.557802 7.046797 5.336577 3.586235 25 C 5.647456 3.482284 4.228174 6.576784 6.158331 26 C 6.168890 6.702257 8.340938 6.600427 4.727592 27 C 5.221952 5.789431 7.053459 5.390390 4.121438 28 C 7.359263 7.823354 9.441747 7.676949 5.974092 29 C 6.582528 7.054296 8.321368 6.660446 5.505288 30 C 7.540206 7.980166 9.436506 7.706088 6.302368 31 C 8.919227 9.304393 10.739028 9.017267 7.717827 32 H 1.092570 2.819902 2.630475 2.149932 2.108205 33 H 2.801247 1.090904 3.464564 4.149139 2.583496 34 H 2.762406 1.088458 2.830399 4.234386 3.119152 35 H 2.165339 4.181693 3.547755 1.089621 2.745674 36 H 2.173327 4.243822 2.708320 1.091593 3.443740 37 H 2.164228 4.701737 4.016720 1.092078 2.717142 38 H 3.225789 2.420629 2.734294 3.779293 3.761162 39 H 3.766100 3.875851 2.128348 3.651347 4.959536 40 H 5.136647 5.075850 3.422145 5.617423 6.451536 41 H 5.627278 5.708488 3.420822 5.398607 7.033882 42 H 5.097242 2.872703 3.943550 6.407681 5.614361 43 H 4.949952 5.468504 7.200727 5.791704 3.496117 44 H 6.495994 4.465836 5.024229 7.292710 6.998786 45 H 6.352806 6.887983 8.610040 6.898626 4.855066 46 H 4.569995 5.179013 6.204765 4.639848 3.714106 47 H 8.297598 8.730565 10.426667 8.647398 6.869657 48 H 7.045106 7.476693 8.566665 6.994453 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366746 0.000000 18 C 6.633650 6.827516 0.000000 19 C 1.381751 2.781375 7.990695 0.000000 20 C 2.750578 1.389625 8.158281 2.421364 0.000000 21 C 3.761549 4.310929 6.813492 4.518948 4.991509 22 C 6.653416 7.303384 1.365163 8.000717 8.563229 23 C 2.360140 2.382207 8.643361 1.383945 1.382909 24 C 7.908437 7.807617 1.474510 9.258980 9.174126 25 C 4.885163 4.335602 7.259002 5.552572 5.060406 26 C 9.119588 9.163983 2.508816 10.482819 10.526121 27 C 8.102125 7.584477 2.482819 9.406164 8.956700 28 C 10.312593 10.156757 3.777594 11.669472 11.533059 29 C 9.421225 8.751622 3.760972 10.708795 10.114440 30 C 10.451474 9.975885 4.268983 11.775829 11.350164 31 C 11.800692 11.197067 5.702747 13.111155 12.562443 32 H 2.730138 3.848739 4.308624 3.954465 4.809401 33 H 4.129657 4.489618 3.621788 5.458282 5.741252 34 H 2.886122 4.123157 4.772285 4.158077 5.111961 35 H 4.556635 3.852732 4.095715 5.578635 5.003962 36 H 3.369202 3.012669 5.347157 4.152016 3.854609 37 H 4.537821 4.636490 4.297669 5.499092 5.579939 38 H 4.019066 2.901517 4.941809 5.074620 4.220522 39 H 3.346726 1.082510 6.629708 3.863831 2.145750 40 H 2.150202 3.863671 8.635319 1.082353 3.406823 41 H 3.833554 2.163828 8.933177 3.395036 1.083093 42 H 3.700470 4.808468 7.077924 4.385934 5.369812 43 H 7.572965 8.342717 2.208948 8.908559 9.588926 44 H 5.769507 4.883663 7.970716 6.332446 5.514089 45 H 9.243927 9.555194 2.738245 10.607648 10.889937 46 H 7.337836 6.623335 2.669547 8.598756 7.985609 47 H 11.244555 11.187063 4.651636 12.609318 12.561492 48 H 9.757836 8.831130 4.627894 10.992461 10.162716 21 22 23 24 25 21 C 0.000000 22 C 6.878621 0.000000 23 C 5.059505 8.842055 0.000000 24 C 7.796628 2.536423 9.799544 0.000000 25 C 2.090661 7.685052 5.603590 7.941291 0.000000 26 C 8.857864 3.024206 11.097985 1.399387 9.079693 27 C 7.926042 3.767810 9.757207 1.398642 7.711472 28 C 9.884071 4.405454 12.201796 2.419768 9.892703 29 C 9.055551 4.948760 10.991095 2.419812 8.648808 30 C 9.976514 5.208547 12.156889 2.794633 9.699451 31 C 11.201350 6.618678 13.432001 4.228414 10.772951 32 H 4.947364 4.215763 4.824646 5.691164 6.037881 33 H 3.195614 3.839114 6.118422 4.637626 3.873869 34 H 2.645986 4.605587 5.097742 6.031601 4.138487 35 H 6.406685 4.861286 5.736725 4.900130 6.528357 36 H 6.159664 5.777523 4.329449 6.398984 6.583099 37 H 7.008545 4.625863 5.936036 5.362871 7.594595 38 H 3.697138 5.684950 5.120641 5.623430 3.160169 39 H 4.698287 7.295219 3.367645 7.440099 4.282968 40 H 5.025553 8.494514 2.159908 9.968067 6.297339 41 H 5.777217 9.439823 2.140101 9.853758 5.528325 42 H 1.080586 6.936394 5.163134 8.177215 3.149565 43 H 7.617212 1.079287 9.813013 2.940811 8.493938 44 H 3.135122 8.509956 6.190202 8.512807 1.080680 45 H 9.031710 2.727613 11.339853 2.159958 9.481491 46 H 7.301875 4.030908 8.852382 2.142503 6.974685 47 H 10.748387 5.065554 13.191755 3.402123 10.819320 48 H 9.362038 5.889194 11.143630 3.402374 8.722896 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383336 2.783472 0.000000 29 C 2.783354 1.384272 2.420937 0.000000 30 C 2.406362 2.406364 1.398505 1.397455 0.000000 31 C 3.717090 3.717934 2.452594 2.452731 1.433782 32 H 6.806674 6.141416 8.073260 7.518867 8.387847 33 H 5.731731 4.917388 6.823681 6.153321 7.008155 34 H 7.067727 6.470384 8.280210 7.775200 8.595747 35 H 6.224311 4.702125 7.166658 5.886602 7.024806 36 H 7.680959 6.375688 8.741154 7.614307 8.715175 37 H 6.504552 5.571834 7.605748 6.821483 7.746982 38 H 6.955544 5.254912 7.803056 6.327225 7.532420 39 H 8.826350 7.037880 9.711395 8.112495 9.396782 40 H 11.132424 10.224338 12.368067 11.554326 12.564722 41 H 11.230733 9.508017 12.165957 10.588911 11.876978 42 H 9.167832 8.470547 10.274502 9.655677 10.499511 43 H 2.913649 4.308252 4.247035 5.307067 5.284602 44 H 9.651402 8.132524 10.353254 8.948135 10.033393 45 H 1.083762 3.397305 2.129363 3.867021 3.382591 46 H 3.386469 1.082583 3.865987 2.145094 3.391370 47 H 2.144703 3.867210 1.083747 3.402638 2.154964 48 H 3.867207 2.145955 3.402657 1.083860 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792939 0.000000 33 H 8.327079 3.265152 0.000000 34 H 9.959514 2.608933 1.777352 0.000000 35 H 8.271602 3.056872 4.254520 4.738783 0.000000 36 H 9.999416 2.498752 4.718826 4.533570 1.773681 37 H 9.062169 2.475372 4.855801 4.874991 1.772261 38 H 8.700058 4.038342 2.603670 3.470031 3.477653 39 H 10.548733 4.311527 4.531880 4.585523 3.549825 40 H 13.926964 4.477918 6.132864 4.635362 6.447335 41 H 13.026780 5.789110 6.596783 6.112977 5.568209 42 H 11.770843 4.910368 3.575925 2.545207 6.840994 43 H 6.623864 5.149543 4.681561 5.390185 5.915635 44 H 11.009239 6.969243 4.770567 5.190595 7.126319 45 H 4.580021 6.836055 5.939957 7.091182 6.682234 46 H 4.595034 5.574971 4.423064 5.960329 3.854478 47 H 2.673228 8.949840 7.714345 9.121550 8.182272 48 H 2.673264 8.047502 6.637487 8.294492 6.107717 36 37 38 39 40 36 H 0.000000 37 H 1.769911 0.000000 38 H 3.980905 4.814103 0.000000 39 H 3.163321 4.707318 2.416199 0.000000 40 H 4.955286 6.143319 6.051717 4.946094 0.000000 41 H 4.522610 6.287302 4.770919 2.497669 4.292758 42 H 6.428927 7.184857 4.526906 5.369468 4.672974 43 H 6.811760 5.584812 6.680596 8.355704 9.334098 44 H 7.266068 8.342009 3.683754 4.666411 7.111978 45 H 7.984690 6.706390 7.484880 9.329478 11.167846 46 H 5.552307 4.970245 4.336815 6.019918 9.470207 47 H 9.723161 8.514050 8.835157 10.768444 13.269563 48 H 7.863929 7.240523 6.405747 8.085313 11.896515 41 42 43 44 45 41 H 0.000000 42 H 6.244301 0.000000 43 H 10.484429 7.601851 0.000000 44 H 5.792758 4.165202 9.321251 0.000000 45 H 11.665084 9.218113 2.253682 10.135796 0.000000 46 H 8.490816 7.913684 4.778576 7.369504 4.288529 47 H 13.215915 11.090336 4.696733 11.287642 2.452411 48 H 10.533922 10.053722 6.327476 8.901528 4.950851 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477771 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746762 0.0627190 0.0596008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2956352191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000008 0.000005 0.000016 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 480. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 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 0.000002870 -0.000002928 0.000001470 2 9 0.000000730 -0.000002504 -0.000000276 3 9 0.000003762 0.000001714 0.000001580 4 8 0.000001286 0.000001867 0.000004100 5 7 0.000006385 -0.000001861 -0.000001436 6 7 0.000000417 0.000002437 -0.000004364 7 7 -0.000000431 -0.000001235 0.000004795 8 7 -0.000002804 0.000000452 0.000007136 9 7 0.000003123 0.000003476 -0.000001602 10 6 -0.000002355 0.000003027 -0.000004098 11 6 -0.000000623 -0.000002300 -0.000002200 12 6 -0.000001096 -0.000000869 0.000005509 13 6 0.000001805 0.000000384 0.000003165 14 6 0.000000190 0.000002051 -0.000002021 15 6 -0.000000938 -0.000002972 -0.000002463 16 6 -0.000003612 -0.000000671 -0.000002720 17 6 -0.000000373 0.000000874 0.000000374 18 6 0.000000650 -0.000003370 -0.000001918 19 6 0.000005589 -0.000000536 0.000003652 20 6 0.000001408 0.000002785 0.000000776 21 6 -0.000003692 0.000000300 0.000004293 22 6 -0.000000701 -0.000001768 -0.000002959 23 6 -0.000007443 0.000000300 -0.000003104 24 6 -0.000000476 -0.000000008 -0.000001249 25 6 0.000000656 -0.000000707 0.000004999 26 6 -0.000000606 -0.000002502 0.000000424 27 6 0.000000681 0.000001029 -0.000000719 28 6 0.000003615 -0.000000134 -0.000000777 29 6 -0.000001644 0.000002446 -0.000003033 30 6 0.000000141 0.000001094 -0.000000446 31 6 -0.000005116 -0.000000467 0.000000578 32 1 -0.000000874 0.000000214 -0.000002703 33 1 0.000000724 -0.000002353 0.000000572 34 1 0.000001873 -0.000000789 0.000000409 35 1 0.000000097 0.000001697 -0.000002963 36 1 0.000000451 0.000001511 -0.000002204 37 1 0.000000071 0.000001125 -0.000003435 38 1 -0.000002414 -0.000000756 0.000001970 39 1 -0.000001267 0.000003010 0.000000165 40 1 -0.000000891 -0.000001292 -0.000000951 41 1 -0.000000761 0.000003340 0.000000580 42 1 0.000001797 -0.000003844 0.000002937 43 1 -0.000000098 -0.000003595 -0.000001845 44 1 0.000000063 0.000000772 0.000005849 45 1 0.000000695 -0.000001689 -0.000003505 46 1 -0.000000351 0.000001648 -0.000000330 47 1 -0.000000105 -0.000001149 -0.000002255 48 1 -0.000000408 0.000002748 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004203 RMS 0.000001013 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.38D-09 DEPred=-1.87D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.20D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00271 0.00333 0.00486 0.00528 Eigenvalues --- 0.00727 0.01011 0.01279 0.01342 0.01543 Eigenvalues --- 0.01723 0.01813 0.01864 0.02020 0.02105 Eigenvalues --- 0.02120 0.02172 0.02178 0.02199 0.02209 Eigenvalues --- 0.02211 0.02221 0.02228 0.02237 0.02241 Eigenvalues --- 0.02267 0.02275 0.02304 0.02311 0.02321 Eigenvalues --- 0.02492 0.02522 0.02533 0.02963 0.03866 Eigenvalues --- 0.04821 0.04967 0.05233 0.05588 0.05628 Eigenvalues --- 0.05689 0.05861 0.06207 0.06702 0.07119 Eigenvalues --- 0.07399 0.08166 0.08663 0.09381 0.12625 Eigenvalues --- 0.14867 0.15683 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16032 0.16080 0.16289 0.16302 0.17136 Eigenvalues --- 0.17876 0.19256 0.20621 0.22041 0.22325 Eigenvalues --- 0.22760 0.23190 0.23365 0.23946 0.24122 Eigenvalues --- 0.24284 0.24530 0.24770 0.24983 0.25008 Eigenvalues --- 0.25108 0.25499 0.25859 0.26305 0.27172 Eigenvalues --- 0.27789 0.28010 0.28691 0.29441 0.31482 Eigenvalues --- 0.32062 0.33150 0.33967 0.34518 0.34579 Eigenvalues --- 0.34690 0.34765 0.34858 0.35032 0.35319 Eigenvalues --- 0.35504 0.35526 0.35539 0.35619 0.35676 Eigenvalues --- 0.35708 0.35734 0.35930 0.35975 0.36220 Eigenvalues --- 0.36631 0.40535 0.42150 0.42708 0.43221 Eigenvalues --- 0.43403 0.43699 0.45232 0.46192 0.46580 Eigenvalues --- 0.46952 0.47123 0.47602 0.47890 0.48086 Eigenvalues --- 0.48403 0.49391 0.50045 0.50609 0.52544 Eigenvalues --- 0.52887 0.54551 0.56096 0.56527 0.61716 Eigenvalues --- 0.63753 0.66918 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.92328886D-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= 1.16818173D-03 Quartic linear search produced a step of 0.24974. Iteration 1 RMS(Cart)= 0.00008303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30111 0.00000 -0.00000 0.00000 0.00000 3.30111 R2 3.24337 -0.00000 0.00000 -0.00000 -0.00000 3.24337 R3 2.55972 0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53626 -0.00000 -0.00000 -0.00001 -0.00001 2.53625 R5 2.66205 -0.00000 0.00000 -0.00001 -0.00001 2.66205 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R8 2.74480 -0.00000 -0.00000 -0.00001 -0.00001 2.74480 R9 2.53240 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44626 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49378 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94717 R17 2.92120 0.00000 0.00000 0.00000 0.00001 2.92120 R18 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90054 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89453 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05689 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61113 -0.00000 -0.00000 -0.00001 -0.00001 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00001 0.00001 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87858 -0.00000 -0.00000 -0.00001 -0.00002 1.87856 A3 2.10143 0.00000 0.00000 0.00001 0.00001 2.10144 A4 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27431 -0.00000 -0.00000 -0.00001 -0.00001 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79614 -0.00000 -0.00000 0.00000 0.00000 1.79614 A8 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90346 -0.00000 -0.00000 -0.00001 -0.00001 1.90345 A11 1.92908 -0.00000 0.00000 0.00000 0.00000 1.92908 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90988 -0.00000 -0.00000 -0.00000 -0.00000 1.90988 A14 1.92631 0.00000 0.00000 0.00002 0.00002 1.92633 A15 1.94323 0.00000 0.00000 0.00000 0.00001 1.94324 A16 1.97268 -0.00000 -0.00000 -0.00001 -0.00001 1.97268 A17 1.85477 -0.00000 -0.00000 -0.00001 -0.00001 1.85476 A18 1.91781 -0.00000 -0.00000 -0.00001 -0.00001 1.91780 A19 1.90009 0.00000 0.00000 0.00001 0.00001 1.90010 A20 1.87159 0.00000 -0.00000 0.00001 0.00001 1.87160 A21 1.94788 -0.00000 -0.00000 -0.00001 -0.00001 1.94787 A22 1.89184 0.00000 0.00000 0.00001 0.00001 1.89185 A23 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89791 -0.00000 -0.00000 -0.00001 -0.00002 1.89790 A25 1.94247 0.00000 0.00000 0.00001 0.00002 1.94249 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14059 0.00000 -0.00000 0.00001 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92420 0.00000 -0.00000 0.00000 0.00000 1.92420 A31 1.93322 -0.00000 0.00000 0.00000 0.00000 1.93322 A32 1.92013 -0.00000 -0.00000 -0.00001 -0.00001 1.92013 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89628 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11014 0.00000 0.00000 0.00001 0.00001 2.11015 A38 2.18983 -0.00000 -0.00000 -0.00001 -0.00001 2.18982 A39 2.07791 -0.00000 -0.00000 -0.00000 -0.00000 2.07791 A40 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 -0.00000 0.00000 0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05898 0.00000 -0.00000 0.00000 0.00000 2.05898 A44 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00001 2.20811 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11268 0.00000 0.00000 0.00001 0.00001 2.11269 A50 2.12571 -0.00000 -0.00000 -0.00001 -0.00001 2.12569 A51 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 A52 2.12260 -0.00000 0.00000 -0.00000 0.00000 2.12260 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14384 -0.00000 0.00000 -0.00001 -0.00001 2.14383 A56 2.21131 0.00000 -0.00000 0.00001 0.00001 2.21132 A57 1.92334 0.00000 -0.00000 0.00000 0.00000 1.92334 A58 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08334 0.00000 0.00000 0.00000 0.00001 2.08335 A62 2.13142 -0.00000 -0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 -0.00000 0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99940 0.00000 0.00000 -0.00000 -0.00000 1.99940 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00001 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00001 2.15817 A69 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07404 A72 2.10846 0.00000 -0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 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-0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-8.546276D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742220 2.564946 2 9 0 -3.544088 -1.096309 1.742101 3 9 0 -7.012118 -1.095399 -1.396200 4 8 0 -0.865247 0.259139 -1.277767 5 7 0 -2.115788 2.041374 0.697908 6 7 0 1.541417 -1.027614 0.241469 7 7 0 -1.825091 2.732906 -0.428683 8 7 0 -3.466353 3.760729 0.715218 9 7 0 8.631371 0.989335 -1.646237 10 6 0 -1.554566 -0.222077 -0.147418 11 6 0 -0.891127 -1.573690 0.259103 12 6 0 -1.418836 0.803621 1.001113 13 6 0 -3.034141 -0.459233 -0.479883 14 6 0 -0.807433 -2.533817 -0.931407 15 6 0 0.474789 -1.398935 0.874068 16 6 0 -3.958755 -0.882453 0.470446 17 6 0 -3.520437 -0.262465 -1.771200 18 6 0 2.647307 -0.984085 1.066492 19 6 0 -5.295174 -1.103931 0.198134 20 6 0 -4.854969 -0.471524 -2.097358 21 6 0 -3.096683 2.668835 1.361221 22 6 0 2.403781 -1.338414 2.362184 23 6 0 -5.719168 -0.888617 -1.101553 24 6 0 3.943430 -0.568803 0.499226 25 6 0 -2.662701 3.751186 -0.374012 26 6 0 5.124083 -0.628050 1.248116 27 6 0 4.002146 -0.102568 -0.818112 28 6 0 6.330468 -0.227947 0.702065 29 6 0 5.204078 0.299175 -1.375038 30 6 0 6.375497 0.239029 -0.615405 31 6 0 7.623634 0.654032 -1.186063 32 1 0 -1.536265 -2.013731 1.023216 33 1 0 -0.361557 1.030338 1.145449 34 1 0 -1.833008 0.414648 1.929497 35 1 0 -0.149590 -2.126673 -1.698709 36 1 0 -1.795187 -2.698652 -1.365852 37 1 0 -0.410472 -3.498018 -0.606801 38 1 0 -1.056813 1.213147 -1.357010 39 1 0 -2.821431 0.056086 -2.533921 40 1 0 -5.975943 -1.431665 0.973140 41 1 0 -5.224491 -0.316812 -3.103643 42 1 0 -3.499074 2.303668 2.295245 43 1 0 3.089967 -1.379210 3.194257 44 1 0 -2.688835 4.508809 -1.144202 45 1 0 5.108174 -0.996178 2.267315 46 1 0 3.089167 -0.058659 -1.398220 47 1 0 7.239659 -0.278237 1.289729 48 1 0 5.239957 0.660747 -2.396181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417737 0.000000 3 F 8.736629 4.677196 0.000000 4 O 4.623255 4.258290 6.295461 0.000000 5 N 5.099290 3.602142 6.180508 2.939984 0.000000 6 N 2.557087 5.302733 8.709163 3.123435 4.796058 7 N 5.967363 4.725478 6.518993 2.785995 1.353488 8 N 7.173898 4.965012 6.372795 4.795714 2.186437 9 N 9.345738 12.809081 15.783770 9.531774 11.050034 10 C 3.869059 2.879715 5.666306 1.408695 2.480475 11 C 2.834094 3.076585 6.358878 2.392050 3.842009 12 C 3.690814 2.945419 6.374810 2.407533 1.452483 13 C 5.022123 2.367091 4.131422 2.420079 2.912661 14 C 3.907751 4.086974 6.386173 2.814944 5.029794 15 C 1.746873 4.122674 7.829434 3.029076 4.310203 16 C 5.223006 1.354543 3.585072 3.732195 3.463673 17 C 6.261908 3.610975 3.609189 2.750560 3.657486 18 C 2.535243 6.229159 9.969039 4.402181 5.654762 19 C 6.521450 2.334565 2.343047 4.864206 4.500134 20 C 7.398996 4.104901 2.352475 4.138052 4.650944 21 C 5.973946 3.810715 6.091261 4.213099 1.340092 22 C 1.716316 5.985003 10.141186 5.146646 5.883815 23 C 7.483066 3.586151 1.342124 4.990886 4.980688 24 C 3.981809 7.608281 11.130768 5.192935 6.600502 25 C 7.102672 5.362181 6.591789 4.030137 2.090833 26 C 4.703766 8.694854 12.429731 6.560432 7.735909 27 C 4.972216 8.030434 11.074020 4.902411 6.657622 28 C 6.076773 9.967075 13.534393 7.478991 8.745804 29 C 6.288664 9.391184 12.295558 6.070237 7.804666 30 C 6.760811 10.282954 13.476594 7.271004 8.779247 31 C 8.190621 11.677151 14.741435 8.498556 10.016507 32 H 2.769219 2.321597 6.056556 3.303140 4.109203 33 H 3.306537 3.873903 7.430256 2.592378 2.073600 34 H 3.423089 2.290394 6.337483 3.353698 2.059857 35 H 4.374043 4.942008 6.946174 2.526154 5.194451 36 H 4.778472 3.909671 5.457812 3.101786 5.179743 37 H 3.805902 4.594028 7.069474 3.843599 5.940979 38 H 5.231952 4.596152 6.387220 0.976272 2.455621 39 H 6.478678 4.487160 4.492459 2.333625 3.857981 40 H 6.916781 2.572485 2.607779 5.834777 5.199860 41 H 8.356763 5.187736 2.591750 4.761150 5.447648 42 H 5.871941 3.444973 6.125512 4.887081 2.129263 43 H 2.452052 6.797020 11.099773 6.190873 6.710592 44 H 8.040215 6.362354 7.082473 4.626338 3.132091 45 H 4.433529 8.668767 12.662254 7.058696 7.992209 46 H 4.901231 7.412045 10.154349 3.968992 5.991281 47 H 6.775759 10.824190 14.525671 8.518821 9.656876 48 H 7.110879 9.867729 12.417623 6.219780 8.098550 6 7 8 9 10 6 N 0.000000 7 N 5.091561 0.000000 8 N 6.944813 2.249149 0.000000 9 N 7.609138 10.670524 12.633765 0.000000 10 C 3.222613 2.980641 4.501312 10.366644 0.000000 11 C 2.493147 4.460057 5.941031 10.043774 1.559573 12 C 3.562804 2.435467 3.608123 10.394692 1.545834 13 C 4.666812 3.413821 4.407170 11.812828 1.534900 14 C 3.026777 5.387646 7.028694 10.100228 2.552839 15 C 1.294509 4.904969 6.494610 8.864852 2.558654 16 C 5.506850 4.293225 4.675629 12.903303 2.568653 17 C 5.500787 3.694428 4.729830 12.216754 2.550088 18 C 1.380417 6.004491 7.746837 6.860198 4.439592 19 C 6.837155 5.211113 5.222727 14.203244 3.858655 20 C 6.833235 4.715189 5.267903 13.572730 3.841503 21 C 6.035690 2.196545 1.321442 12.223453 3.607144 22 C 2.310346 6.499841 7.948095 7.763294 4.817968 23 C 7.385061 5.360226 5.476518 14.483141 4.324183 24 C 2.458986 6.711046 8.584660 5.385870 5.546741 25 C 6.394557 1.319649 1.353651 11.696258 4.131117 26 C 3.742791 7.899285 9.661312 4.826416 6.834961 27 C 2.834363 6.492169 8.547201 4.827812 5.598319 28 C 4.877154 8.749765 10.577684 3.505774 7.930663 29 C 4.217648 7.498523 9.567021 3.506595 6.888979 30 C 5.070202 8.573443 10.537312 2.591244 7.957232 31 C 6.469864 9.704316 11.672799 1.157464 9.278239 32 H 3.325009 4.972122 6.096269 10.932759 2.140267 33 H 2.945107 2.741999 4.156909 9.416366 2.159472 34 H 4.039344 3.306871 3.916445 11.073364 2.190097 35 H 2.798522 5.294882 7.175615 9.317593 2.829832 36 H 4.063100 5.511897 6.989081 11.063137 2.770542 37 H 3.260725 6.391971 7.985959 10.147498 3.500253 38 H 3.785095 1.939512 4.073105 9.695084 1.941840 39 H 5.283147 3.548251 4.969629 11.524999 2.716195 40 H 7.563683 6.044695 5.772826 15.036489 4.718826 41 H 7.581064 5.292647 5.856713 13.993391 4.713448 42 H 6.381378 3.225872 2.149554 12.822264 4.015856 43 H 3.352697 7.361588 8.691946 7.729654 5.837588 44 H 7.104020 2.100442 2.149791 11.865320 4.966028 45 H 4.102048 8.321336 9.927723 5.627706 7.128975 46 H 2.454177 5.734350 7.875861 5.645869 4.812013 47 H 5.842121 9.705133 11.456963 3.487621 8.911058 48 H 4.846335 7.621010 9.751437 3.488850 7.211232 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525990 2.529300 0.000000 14 C 1.531719 3.904733 3.076687 0.000000 15 C 1.508127 2.907440 3.876701 2.488331 0.000000 16 C 3.151638 3.094454 1.391816 3.824007 4.481739 17 C 3.571374 3.638542 1.393809 3.636576 4.924514 18 C 3.676959 4.442261 5.911480 4.281179 2.220127 19 C 4.429450 4.394261 2.446960 4.843580 5.816906 20 C 4.741279 4.799326 2.435527 4.689887 6.172178 21 C 4.906950 2.534536 3.630204 6.128980 5.435024 22 C 3.915957 4.588379 6.198491 4.752749 2.437039 23 C 5.062676 5.077178 2.789304 5.182738 6.521396 24 C 4.943723 5.557817 7.046784 5.336543 3.586237 25 C 5.647443 3.482285 4.228097 6.576775 6.158351 26 C 6.168884 6.702274 8.340929 6.600390 4.727590 27 C 5.221946 5.789456 7.053435 5.390349 4.121443 28 C 7.359258 7.823380 9.441737 7.676906 5.974092 29 C 6.582520 7.054328 8.321343 6.660399 5.505291 30 C 7.540195 7.980195 9.436484 7.706037 6.302365 31 C 8.919215 9.304428 10.739004 9.017212 7.717823 32 H 1.092570 2.819885 2.630476 2.149939 2.108213 33 H 2.801252 1.090904 3.464568 4.149136 2.583503 34 H 2.762399 1.088456 2.830459 4.234386 3.119126 35 H 2.165340 4.181703 3.547750 1.089622 2.745657 36 H 2.173325 4.243828 2.708310 1.091592 3.443733 37 H 2.164222 4.701732 4.016710 1.092077 2.717133 38 H 3.225792 2.420643 2.734234 3.779294 3.761181 39 H 3.766062 3.875893 2.128350 3.651278 4.959490 40 H 5.136669 5.075875 3.422148 5.617431 6.451576 41 H 5.627242 5.708538 3.420824 5.398530 7.033845 42 H 5.097172 2.872684 3.943490 6.407611 5.614321 43 H 4.949955 5.468449 7.200719 5.791713 3.496115 44 H 6.495985 4.465836 5.024142 7.292704 6.998812 45 H 6.352799 6.887990 8.610035 6.898591 4.855060 46 H 4.569987 5.179036 6.204733 4.639807 3.714108 47 H 8.297594 8.730593 10.426661 8.647356 6.869658 48 H 7.045100 7.476733 8.566636 6.994407 6.135441 16 17 18 19 20 16 C 0.000000 17 C 2.366746 0.000000 18 C 6.633676 6.827467 0.000000 19 C 1.381746 2.781373 7.990709 0.000000 20 C 2.750579 1.389626 8.158236 2.421364 0.000000 21 C 3.761422 4.310934 6.813524 4.518838 4.991512 22 C 6.653453 7.303347 1.365163 8.000750 8.563204 23 C 2.360143 2.382207 8.643347 1.383950 1.382908 24 C 7.908460 7.807560 1.474512 9.258987 9.174069 25 C 4.885026 4.335578 7.259065 5.552425 5.060359 26 C 9.119619 9.163932 2.508818 10.482836 10.526071 27 C 8.102133 7.584405 2.482820 9.406150 8.956623 28 C 10.312621 10.156700 3.777595 11.669484 11.533000 29 C 9.421230 8.751546 3.760971 10.708776 10.114354 30 C 10.451487 9.975814 4.268979 11.775821 11.350085 31 C 11.800701 11.196994 5.702741 13.111142 12.562359 32 H 2.730166 3.848718 4.308634 3.954478 4.809385 33 H 4.129677 4.489622 3.621794 5.458305 5.741266 34 H 2.886192 4.123234 4.772259 4.158160 5.112056 35 H 4.556650 3.852679 4.095666 5.578625 5.003901 36 H 3.369213 3.012607 5.347130 4.151999 3.854538 37 H 4.537836 4.636433 4.297649 5.499081 5.579873 38 H 4.019006 2.901453 4.941831 5.074547 4.220453 39 H 3.346728 1.082510 6.629632 3.863829 2.145748 40 H 2.150205 3.863670 8.635362 1.082354 3.406819 41 H 3.833556 2.163830 8.933112 3.395038 1.083093 42 H 3.700346 4.808479 7.077934 4.385838 5.369832 43 H 7.573004 8.342681 2.208949 8.908598 9.588904 44 H 5.769358 4.883620 7.970789 6.332276 5.514015 45 H 9.243965 9.555149 2.738246 10.607676 10.889897 46 H 7.337831 6.623256 2.669543 8.598728 7.985521 47 H 11.244589 11.187011 4.651640 12.609338 12.561439 48 H 9.757835 8.831049 4.627895 10.992432 10.162621 21 22 23 24 25 21 C 0.000000 22 C 6.878595 0.000000 23 C 5.059461 8.842064 0.000000 24 C 7.796700 2.536421 9.799520 0.000000 25 C 2.090661 7.685052 5.603488 7.941399 0.000000 26 C 8.857948 3.024204 11.097970 1.399389 9.079814 27 C 7.926131 3.767807 9.757160 1.398643 7.711604 28 C 9.884180 4.405452 12.201773 2.419768 9.892852 29 C 9.055664 4.948757 10.991040 2.419811 8.648968 30 C 9.976633 5.208540 12.156844 2.794628 9.699616 31 C 11.201486 6.618668 13.431950 4.228407 10.773137 32 H 4.947280 4.215786 4.824645 5.691173 6.037829 33 H 3.195645 3.839078 6.118448 4.637647 3.873892 34 H 2.645972 4.605521 5.097843 6.031591 4.138482 35 H 6.406670 4.861266 5.736687 4.900070 6.528382 36 H 6.159605 5.777528 4.329400 6.398946 6.583064 37 H 7.008489 4.625881 5.935993 5.362841 7.594583 38 H 3.697145 5.684942 5.120569 5.623468 3.160190 39 H 4.698336 7.295156 3.367643 7.440014 4.283009 40 H 5.025420 8.494581 2.159905 9.968103 6.297169 41 H 5.777254 9.439781 2.140100 9.853677 5.528314 42 H 1.080585 6.936349 5.163113 8.177264 3.149565 43 H 7.617173 1.079287 9.813028 2.940808 8.493921 44 H 3.135123 8.509965 6.190068 8.512929 1.080680 45 H 9.031778 2.727613 11.339850 2.159957 9.481592 46 H 7.301951 4.030901 8.852322 2.142502 6.974805 47 H 10.748503 5.065556 13.191740 3.402124 10.819474 48 H 9.362161 5.889191 11.143564 3.402375 8.723072 26 27 28 29 30 26 C 0.000000 27 C 2.409185 0.000000 28 C 1.383336 2.783476 0.000000 29 C 2.783359 1.384270 2.420944 0.000000 30 C 2.406361 2.406361 1.398507 1.397456 0.000000 31 C 3.717084 3.717930 2.452589 2.452730 1.433779 32 H 6.806683 6.141420 8.073268 7.518869 8.387848 33 H 5.731757 4.917413 6.823713 6.153352 7.008186 34 H 7.067717 6.470386 8.280209 7.775209 8.595751 35 H 6.224249 4.702060 7.166591 5.886532 7.024732 36 H 7.680920 6.375638 8.741106 7.614248 8.715115 37 H 6.504517 5.571799 7.605707 6.821440 7.746934 38 H 6.955585 5.254958 7.803106 6.327276 7.532471 39 H 8.826270 7.037782 9.711309 8.112391 9.396683 40 H 11.132474 10.224351 12.368111 11.554333 12.564743 41 H 11.230658 9.507912 12.165870 10.588795 11.876869 42 H 9.167895 8.470612 10.274590 9.655767 10.499608 43 H 2.913646 4.308247 4.247032 5.307061 5.284594 44 H 9.651539 8.132673 10.353424 8.948318 10.033582 45 H 1.083761 3.397307 2.129363 3.867024 3.382590 46 H 3.386471 1.082582 3.865991 2.145095 3.391369 47 H 2.144706 3.867214 1.083747 3.402643 2.154965 48 H 3.867211 2.145956 3.402663 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792938 0.000000 33 H 8.327114 3.265155 0.000000 34 H 9.959523 2.608913 1.777351 0.000000 35 H 8.271525 3.056878 4.254513 4.738786 0.000000 36 H 9.999351 2.498760 4.718823 4.533585 1.773681 37 H 9.062115 2.475373 4.855798 4.874974 1.772262 38 H 8.700114 4.038328 2.603670 3.470044 3.477673 39 H 10.548632 4.311498 4.531877 4.585591 3.549753 40 H 13.926980 4.477951 6.132901 4.635450 6.447341 41 H 13.026664 5.789085 6.596797 6.113076 5.568129 42 H 11.770958 4.910256 3.575950 2.545180 6.840952 43 H 6.623852 5.149569 4.681512 5.390104 5.915618 44 H 11.009454 6.969193 4.770586 5.190590 7.126350 45 H 4.580016 6.836064 5.939976 7.091161 6.682174 46 H 4.595033 5.574969 4.423082 5.960330 3.854416 47 H 2.673220 8.949850 7.714381 9.121551 8.182205 48 H 2.673265 8.047503 6.637522 8.294510 6.107651 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980886 4.814109 0.000000 39 H 3.163249 4.707246 2.416151 0.000000 40 H 4.955285 6.143329 6.051650 4.946092 0.000000 41 H 4.522522 6.287215 4.770854 2.497666 4.292754 42 H 6.428846 7.184768 4.526902 5.369513 4.672852 43 H 6.811773 5.584842 6.680578 8.355640 9.334175 44 H 7.266033 8.342004 3.683771 4.666438 7.111783 45 H 7.984655 6.706355 7.484913 9.329403 11.167909 46 H 5.552255 4.970212 4.336858 6.019813 9.470201 47 H 9.723115 8.514008 8.835208 10.768361 13.269618 48 H 7.863867 7.240481 6.405805 8.085207 11.896509 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484390 7.601794 0.000000 44 H 5.792718 4.165205 9.321242 0.000000 45 H 11.665021 9.218161 2.253685 10.135911 0.000000 46 H 8.490702 7.913735 4.778566 7.369641 4.288528 47 H 13.215833 11.090432 4.696735 11.287818 2.452415 48 H 10.533794 10.053822 6.327470 8.901729 4.950854 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.477775 4.297258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746782 0.0627185 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2987008740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000003 0.000008 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2256 2121. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 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 0.000002175 -0.000003097 -0.000000063 2 9 0.000001191 -0.000002257 -0.000000313 3 9 0.000000367 0.000001390 0.000000452 4 8 -0.000000272 0.000002697 0.000002159 5 7 0.000001413 0.000001187 -0.000000725 6 7 -0.000000618 -0.000001184 -0.000002638 7 7 0.000000270 -0.000000854 0.000004239 8 7 -0.000002617 -0.000000058 0.000007088 9 7 0.000000858 0.000002646 -0.000000559 10 6 -0.000000870 0.000000115 -0.000001552 11 6 -0.000000130 -0.000000548 -0.000002203 12 6 -0.000000267 -0.000002054 0.000002337 13 6 0.000000977 0.000000317 0.000003393 14 6 -0.000000417 0.000002143 -0.000001335 15 6 -0.000000531 -0.000000068 -0.000003267 16 6 0.000000533 -0.000000200 -0.000002251 17 6 -0.000000129 0.000001547 0.000000459 18 6 0.000002084 -0.000000040 -0.000000332 19 6 0.000000031 -0.000000533 -0.000000298 20 6 0.000000486 0.000002486 0.000000138 21 6 -0.000000987 -0.000000025 0.000003996 22 6 -0.000000401 -0.000002989 -0.000003317 23 6 -0.000001896 0.000000431 0.000001176 24 6 -0.000000796 -0.000000612 -0.000001749 25 6 0.000001973 -0.000002766 0.000005252 26 6 -0.000001165 -0.000001774 -0.000001269 27 6 0.000000154 0.000000229 0.000001231 28 6 0.000002037 0.000000288 -0.000002911 29 6 -0.000000273 0.000002307 -0.000002126 30 6 -0.000000114 0.000000568 0.000000836 31 6 -0.000001549 0.000001026 -0.000001464 32 1 -0.000000684 -0.000001297 -0.000001982 33 1 0.000000284 -0.000001539 0.000001054 34 1 0.000000889 -0.000001724 0.000001130 35 1 -0.000000147 0.000001628 -0.000002595 36 1 -0.000000217 0.000001251 -0.000002703 37 1 0.000000381 0.000000531 -0.000003879 38 1 -0.000000645 0.000000872 0.000001297 39 1 -0.000001266 0.000002803 0.000000287 40 1 0.000000146 -0.000001235 -0.000000453 41 1 -0.000000424 0.000003376 0.000000943 42 1 0.000000873 -0.000003439 0.000003375 43 1 0.000000215 -0.000003733 -0.000001899 44 1 -0.000000488 0.000001014 0.000006079 45 1 0.000000605 -0.000002175 -0.000002489 46 1 -0.000000627 0.000001749 -0.000000793 47 1 -0.000000063 -0.000001149 -0.000002037 48 1 -0.000000349 0.000002752 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007088 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003089 RMS 0.000000595 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.72D-10 DEPred=-8.55D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.73D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00280 0.00341 0.00423 0.00506 Eigenvalues --- 0.00733 0.01012 0.01261 0.01358 0.01532 Eigenvalues --- 0.01718 0.01815 0.01875 0.02020 0.02103 Eigenvalues --- 0.02120 0.02172 0.02178 0.02195 0.02209 Eigenvalues --- 0.02211 0.02221 0.02234 0.02239 0.02241 Eigenvalues --- 0.02266 0.02275 0.02303 0.02311 0.02323 Eigenvalues --- 0.02489 0.02530 0.02580 0.02959 0.03908 Eigenvalues --- 0.04812 0.04919 0.05210 0.05580 0.05625 Eigenvalues --- 0.05691 0.05852 0.06320 0.06703 0.07169 Eigenvalues --- 0.07429 0.08185 0.08647 0.09396 0.12442 Eigenvalues --- 0.14924 0.15564 0.15790 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16007 Eigenvalues --- 0.16024 0.16074 0.16161 0.16582 0.17209 Eigenvalues --- 0.17775 0.19008 0.20121 0.22021 0.22307 Eigenvalues --- 0.22777 0.22976 0.23261 0.23739 0.24100 Eigenvalues --- 0.24269 0.24576 0.24753 0.24995 0.25032 Eigenvalues --- 0.25061 0.25678 0.25936 0.26596 0.27320 Eigenvalues --- 0.27542 0.28328 0.28636 0.29498 0.31409 Eigenvalues --- 0.32165 0.32890 0.33801 0.34577 0.34677 Eigenvalues --- 0.34746 0.34803 0.34960 0.35020 0.35357 Eigenvalues --- 0.35479 0.35525 0.35549 0.35567 0.35624 Eigenvalues --- 0.35712 0.35727 0.35947 0.36060 0.36284 Eigenvalues --- 0.36350 0.40603 0.42152 0.42546 0.42881 Eigenvalues --- 0.43290 0.43658 0.45108 0.46041 0.46886 Eigenvalues --- 0.47027 0.47170 0.47642 0.47976 0.48225 Eigenvalues --- 0.48459 0.49237 0.50070 0.51879 0.52733 Eigenvalues --- 0.53212 0.54435 0.55259 0.56173 0.61745 Eigenvalues --- 0.64488 0.65967 1.30030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.60287306D-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= 1.19380147D-03 Quartic linear search produced a step of 0.25182. Iteration 1 RMS(Cart)= 0.00012641 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 3.30111 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24337 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53625 -0.00000 -0.00000 -0.00000 -0.00001 2.53624 R5 2.66205 -0.00000 -0.00000 -0.00000 -0.00000 2.66205 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00001 2.55772 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49378 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94717 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0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00001 0.00001 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00001 -0.00001 2.27430 A6 1.95744 -0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79614 -0.00000 0.00000 -0.00001 -0.00001 1.79613 A8 1.79411 -0.00000 -0.00000 -0.00001 -0.00001 1.79410 A9 1.87240 0.00000 -0.00000 0.00001 0.00001 1.87240 A10 1.90345 -0.00000 -0.00000 -0.00001 -0.00001 1.90344 A11 1.92908 0.00000 0.00000 0.00001 0.00001 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00001 1.92199 A13 1.90988 -0.00000 -0.00000 -0.00001 -0.00001 1.90987 A14 1.92633 0.00000 0.00001 0.00000 0.00001 1.92634 A15 1.94324 0.00000 0.00000 0.00001 0.00001 1.94325 A16 1.97268 -0.00000 -0.00000 0.00000 -0.00000 1.97268 A17 1.85476 -0.00000 -0.00000 -0.00001 -0.00001 1.85475 A18 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00001 1.87161 A21 1.94787 -0.00000 -0.00000 -0.00001 -0.00001 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89790 -0.00000 -0.00000 -0.00001 -0.00001 1.89789 A25 1.94249 0.00000 0.00000 0.00001 0.00001 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14059 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92420 0.00000 0.00000 0.00000 0.00000 1.92420 A31 1.93322 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A33 1.89913 -0.00000 0.00000 -0.00000 0.00000 1.89913 A34 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00001 2.11016 A38 2.18982 -0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07791 -0.00000 -0.00000 -0.00001 -0.00001 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05898 0.00000 0.00000 0.00001 0.00001 2.05899 A44 2.09327 -0.00000 -0.00000 -0.00001 -0.00001 2.09326 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07506 A47 2.20811 0.00000 -0.00000 0.00000 0.00000 2.20811 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04481 A49 2.11269 0.00000 0.00000 0.00000 0.00001 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00001 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A53 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14383 -0.00000 -0.00000 -0.00000 -0.00001 2.14382 A56 2.21132 0.00000 0.00000 0.00001 0.00001 2.21133 A57 1.92334 0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000786 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-3.091155D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742157 2.564937 2 9 0 -3.544077 -1.096275 1.742078 3 9 0 -7.012082 -1.095431 -1.396251 4 8 0 -0.865234 0.259244 -1.277740 5 7 0 -2.115841 2.041379 0.697989 6 7 0 1.541435 -1.027599 0.241452 7 7 0 -1.825193 2.732949 -0.428588 8 7 0 -3.466532 3.760634 0.715341 9 7 0 8.631443 0.989148 -1.646271 10 6 0 -1.554560 -0.222019 -0.147415 11 6 0 -0.891115 -1.573639 0.259075 12 6 0 -1.418838 0.803645 1.001148 13 6 0 -3.034127 -0.459185 -0.479895 14 6 0 -0.807405 -2.533743 -0.931451 15 6 0 0.474797 -1.398891 0.874051 16 6 0 -3.958743 -0.882425 0.470422 17 6 0 -3.520414 -0.262428 -1.771218 18 6 0 2.647320 -0.984061 1.066483 19 6 0 -5.295154 -1.103928 0.198098 20 6 0 -4.854938 -0.471512 -2.097389 21 6 0 -3.096780 2.668755 1.361320 22 6 0 2.403781 -1.338369 2.362177 23 6 0 -5.719142 -0.888622 -1.101594 24 6 0 3.943454 -0.568813 0.499217 25 6 0 -2.662878 3.751166 -0.373892 26 6 0 5.124076 -0.627895 1.248171 27 6 0 4.002213 -0.102779 -0.818190 28 6 0 6.330472 -0.227836 0.702109 29 6 0 5.204155 0.298919 -1.375128 30 6 0 6.375542 0.238931 -0.615433 31 6 0 7.623691 0.653884 -1.186100 32 1 0 -1.536262 -2.013694 1.023173 33 1 0 -0.361562 1.030391 1.145456 34 1 0 -1.832970 0.414639 1.929535 35 1 0 -0.149562 -2.126581 -1.698743 36 1 0 -1.795155 -2.698583 -1.365903 37 1 0 -0.410436 -3.497945 -0.606856 38 1 0 -1.056856 1.213240 -1.356982 39 1 0 -2.821411 0.056135 -2.533936 40 1 0 -5.975927 -1.431675 0.973095 41 1 0 -5.224452 -0.316807 -3.103678 42 1 0 -3.499138 2.303532 2.295336 43 1 0 3.089959 -1.379175 3.194255 44 1 0 -2.689067 4.508801 -1.144068 45 1 0 5.108136 -0.995850 2.267430 46 1 0 3.089257 -0.058992 -1.398343 47 1 0 7.239639 -0.277996 1.289821 48 1 0 5.240067 0.660331 -2.396325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736607 4.677197 0.000000 4 O 4.623237 4.258278 6.295469 0.000000 5 N 5.099242 3.602062 6.180501 2.939987 0.000000 6 N 2.557089 5.302739 8.709153 3.123454 4.796115 7 N 5.967339 4.725391 6.518949 2.786000 1.353485 8 N 7.173846 4.964854 6.372685 4.795712 2.186437 9 N 9.345739 12.809107 15.783785 9.531813 11.050198 10 C 3.869043 2.879703 5.666304 1.408694 2.480467 11 C 2.834101 3.076586 6.358854 2.392055 3.841998 12 C 3.690769 2.945389 6.374825 2.407526 1.452481 13 C 5.022108 2.367086 4.131422 2.420081 2.912641 14 C 3.907768 4.086985 6.386141 2.814966 5.029792 15 C 1.746875 4.122669 7.829414 3.029075 4.310204 16 C 5.222992 1.354544 3.585070 3.732194 3.463625 17 C 6.261890 3.610971 3.609189 2.750571 3.657503 18 C 2.535243 6.229159 9.969028 4.402184 5.654801 19 C 6.521432 2.334566 2.343047 4.864209 4.500097 20 C 7.398976 4.104899 2.352475 4.138064 4.650958 21 C 5.973880 3.810578 6.091214 4.213096 1.340094 22 C 1.716314 5.984994 10.141168 5.146632 5.883808 23 C 7.483048 3.586153 1.342121 4.990896 4.980681 24 C 3.981809 7.608289 11.130764 5.192951 6.600581 25 C 7.102637 5.362045 6.591684 4.030134 2.090825 26 C 4.703766 8.694838 12.429718 6.560417 7.735898 27 C 4.972218 8.030474 11.074034 4.902478 6.657837 28 C 6.076775 9.967069 13.534386 7.478986 8.745831 29 C 6.288668 9.391225 12.295573 6.070300 7.804890 30 C 6.760813 10.282971 13.476598 7.271032 8.779378 31 C 8.190622 11.677171 14.741442 8.498587 10.016656 32 H 2.769236 2.321595 6.056519 3.303139 4.109169 33 H 3.306523 3.873896 7.430264 2.592341 2.073600 34 H 3.423005 2.290391 6.337537 3.353696 2.059855 35 H 4.374059 4.942016 6.946147 2.526181 5.194465 36 H 4.778488 3.909689 5.457779 3.101817 5.179742 37 H 3.805925 4.594042 7.069438 3.843617 5.940970 38 H 5.231956 4.596119 6.387192 0.976272 2.455641 39 H 6.478667 4.487159 4.492456 2.333647 3.858025 40 H 6.916768 2.572494 2.607773 5.834779 5.199813 41 H 8.356741 5.187734 2.591753 4.761163 5.447676 42 H 5.871843 3.444823 6.125483 4.887068 2.129261 43 H 2.452046 6.797006 11.099753 6.190857 6.710580 44 H 8.040191 6.362213 7.082335 4.626334 3.132081 45 H 4.433531 8.668730 12.662235 7.058657 7.992105 46 H 4.901232 7.412107 10.154372 3.969108 5.991594 47 H 6.775761 10.824170 14.525658 8.518800 9.656850 48 H 7.110883 9.867788 12.417649 6.219872 8.098855 6 7 8 9 10 6 N 0.000000 7 N 5.091646 0.000000 8 N 6.944889 2.249156 0.000000 9 N 7.609138 10.670747 12.634055 0.000000 10 C 3.222632 2.980628 4.501279 10.366685 0.000000 11 C 2.493145 4.460054 5.940995 10.043772 1.559573 12 C 3.562838 2.435463 3.608118 10.394778 1.545835 13 C 4.666819 3.413778 4.407090 11.812858 1.534897 14 C 3.026751 5.387653 7.028660 10.100178 2.552845 15 C 1.294510 4.904990 6.494610 8.864854 2.558654 16 C 5.506856 4.293156 4.675495 12.903332 2.568649 17 C 5.500785 3.694417 4.729789 12.216779 2.550088 18 C 1.380418 6.004563 7.746910 6.860198 4.439600 19 C 6.837153 5.211045 5.222582 14.203266 3.858651 20 C 6.833228 4.715170 5.267845 13.572750 3.841503 21 C 6.035742 2.196549 1.321441 12.223662 3.607118 22 C 2.310345 6.499863 7.948112 7.763297 4.817961 23 C 7.385057 5.360183 5.476412 14.483162 4.324183 24 C 2.458988 6.711166 8.584796 5.385871 5.546761 25 C 6.394645 1.319649 1.353653 11.696554 4.131085 26 C 3.742801 7.899312 9.661348 4.826412 6.834952 27 C 2.834354 6.492442 8.547504 4.827814 5.598382 28 C 4.877161 8.749834 10.577776 3.505768 7.930665 29 C 4.217641 7.498811 9.567358 3.506600 6.889040 30 C 5.070201 8.573627 10.537541 2.591243 7.957263 31 C 6.469862 9.704521 11.673063 1.157465 9.278273 32 H 3.325011 4.972094 6.096193 10.932760 2.140259 33 H 2.945156 2.741995 4.156930 9.416453 2.159465 34 H 4.039343 3.306867 3.916436 11.073410 2.190107 35 H 2.798498 5.294910 7.175611 9.317541 2.829840 36 H 4.063080 5.511897 6.989032 11.063089 2.770554 37 H 3.260680 6.391976 7.985919 10.147412 3.500256 38 H 3.785164 1.939530 4.073117 9.695207 1.941837 39 H 5.283151 3.548277 4.969637 11.525031 2.716204 40 H 7.563684 6.044619 5.772659 15.036514 4.718824 41 H 7.581052 5.292645 5.856682 13.993405 4.713448 42 H 6.381399 3.225872 2.149557 12.822437 4.015822 43 H 3.352698 7.361609 8.691964 7.729664 5.837579 44 H 7.104121 2.100437 2.149791 11.865670 4.965992 45 H 4.102067 8.321268 9.927641 5.627697 7.128942 46 H 2.454155 5.734734 7.876266 5.645874 4.812113 47 H 5.842132 9.705147 11.456991 3.487609 8.911044 48 H 4.846324 7.621393 9.751882 3.488859 7.211317 11 12 13 14 15 11 C 0.000000 12 C 2.545711 0.000000 13 C 2.525981 2.529305 0.000000 14 C 1.531718 3.904734 3.076683 0.000000 15 C 1.508128 2.907434 3.876695 2.488327 0.000000 16 C 3.151632 3.094449 1.391815 3.824007 4.481733 17 C 3.571355 3.638563 1.393809 3.636549 4.924500 18 C 3.676960 4.442275 5.911482 4.281166 2.220128 19 C 4.429436 4.394263 2.446960 4.843566 5.816893 20 C 4.741255 4.799348 2.435528 4.689854 6.172161 21 C 4.906914 2.534531 3.630153 6.128949 5.435010 22 C 3.915958 4.588360 6.198481 4.752749 2.437039 23 C 5.062658 5.077194 2.789307 5.182714 6.521382 24 C 4.943724 5.557856 7.046795 5.336518 3.586239 25 C 5.647418 3.482276 4.228016 6.576756 6.158364 26 C 6.168895 6.702243 8.340920 6.600415 4.727599 27 C 5.221934 5.789594 7.053478 5.390255 4.121438 28 C 7.359266 7.823375 9.441735 7.676915 5.974099 29 C 6.582508 7.054465 8.321385 6.660306 5.505287 30 C 7.540191 7.980263 9.436504 7.705993 6.302366 31 C 8.919210 9.304505 10.739028 9.017161 7.717822 32 H 1.092570 2.819871 2.630458 2.149939 2.108218 33 H 2.801262 1.090904 3.464564 4.149141 2.583518 34 H 2.762386 1.088455 2.830494 4.234381 3.119091 35 H 2.165341 4.181711 3.547748 1.089622 2.745656 36 H 2.173326 4.243837 2.708314 1.091591 3.443731 37 H 2.164219 4.701726 4.016706 1.092077 2.717122 38 H 3.225803 2.420656 2.734207 3.779309 3.761209 39 H 3.766048 3.875925 2.128353 3.651252 4.959482 40 H 5.136662 5.075875 3.422149 5.617425 6.451568 41 H 5.627215 5.708564 3.420824 5.398488 7.033824 42 H 5.097116 2.872669 3.943443 6.407558 5.614281 43 H 4.949955 5.468426 7.200707 5.791712 3.496114 44 H 6.495961 4.465826 5.024050 7.292686 6.998832 45 H 6.352822 6.887892 8.610009 6.898666 4.855078 46 H 4.569962 5.179249 6.204799 4.639650 3.714095 47 H 8.297607 8.730550 10.426647 8.647390 6.869669 48 H 7.045082 7.476924 8.566697 6.994275 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633678 6.827462 0.000000 19 C 1.381744 2.781372 7.990704 0.000000 20 C 2.750577 1.389626 8.158228 2.421364 0.000000 21 C 3.761324 4.310927 6.813566 4.518747 4.991500 22 C 6.653445 7.303334 1.365163 8.000737 8.563187 23 C 2.360143 2.382209 8.643341 1.383952 1.382909 24 C 7.908470 7.807565 1.474512 9.258990 9.174069 25 C 4.884904 4.335530 7.259150 5.552295 5.060294 26 C 9.119610 9.163923 2.508821 10.482824 10.526061 27 C 8.102172 7.584436 2.482818 9.406178 8.956643 28 C 10.312619 10.156697 3.777599 11.669479 11.532995 29 C 9.421270 8.751577 3.760971 10.708805 10.114375 30 C 10.451506 9.975828 4.268980 11.775833 11.350093 31 C 11.800724 11.197011 5.702741 13.111157 12.562370 32 H 2.730149 3.848689 4.308641 3.954451 4.809350 33 H 4.129679 4.489623 3.621826 5.458309 5.741271 34 H 2.886225 4.123282 4.772235 4.158201 5.112111 35 H 4.556651 3.852657 4.095654 5.578615 5.003873 36 H 3.369219 3.012582 5.347119 4.151989 3.854503 37 H 4.537836 4.636407 4.297621 5.499067 5.579837 38 H 4.018976 2.901431 4.941885 5.074516 4.220429 39 H 3.346728 1.082510 6.629634 3.863827 2.145744 40 H 2.150207 3.863669 8.635362 1.082354 3.406817 41 H 3.833554 2.163829 8.933100 3.395038 1.083093 42 H 3.700252 4.808478 7.077944 4.385757 5.369832 43 H 7.572994 8.342666 2.208950 8.908582 9.588887 44 H 5.769226 4.883552 7.970890 6.332126 5.513922 45 H 9.243939 9.555128 2.738253 10.607651 10.889878 46 H 7.337890 6.623305 2.669537 8.598771 7.985554 47 H 11.244576 11.186998 4.651644 12.609324 12.561427 48 H 9.757891 8.831097 4.627894 10.992476 10.162656 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059413 8.842050 0.000000 24 C 7.796792 2.536421 9.799522 0.000000 25 C 2.090656 7.685081 5.603386 7.941546 0.000000 26 C 8.857945 3.024201 11.097961 1.399389 9.079863 27 C 7.926372 3.767812 9.757183 1.398643 7.711921 28 C 9.884224 4.405453 12.201769 2.419769 9.892956 29 C 9.055926 4.948764 10.991064 2.419813 8.649317 30 C 9.976797 5.208544 12.156854 2.794628 9.699854 31 C 11.201676 6.618671 13.431963 4.228406 10.773408 32 H 4.947210 4.215796 4.824614 5.691178 6.037769 33 H 3.195662 3.839083 6.118456 4.637698 3.873898 34 H 2.645963 4.605462 5.097898 6.031590 4.138470 35 H 6.406663 4.861267 5.736667 4.900047 6.528392 36 H 6.159570 5.777528 4.329375 6.398925 6.583031 37 H 7.008448 4.625877 5.935965 5.362795 7.594562 38 H 3.697159 5.684968 5.120543 5.623547 3.160197 39 H 4.698365 7.295149 3.367642 7.440025 4.283010 40 H 5.025310 8.494573 2.159902 9.968111 6.297024 41 H 5.777264 9.439762 2.140101 9.853673 5.528273 42 H 1.080585 6.936308 5.163080 8.177322 3.149563 43 H 7.617160 1.079287 9.813013 2.940812 8.493951 44 H 3.135118 8.510008 6.189938 8.513100 1.080679 45 H 9.031667 2.727606 11.339831 2.159959 9.481529 46 H 7.302287 4.030905 8.852357 2.142499 6.975231 47 H 10.748489 5.065556 13.191729 3.402126 10.819515 48 H 9.362515 5.889200 11.143601 3.402376 8.723534 26 27 28 29 30 26 C 0.000000 27 C 2.409185 0.000000 28 C 1.383338 2.783476 0.000000 29 C 2.783360 1.384270 2.420945 0.000000 30 C 2.406361 2.406359 1.398506 1.397456 0.000000 31 C 3.717083 3.717929 2.452586 2.452730 1.433778 32 H 6.806700 6.141411 8.073282 7.518860 8.387849 33 H 5.731726 4.917572 6.823710 6.153503 7.008260 34 H 7.067647 6.470478 8.280166 7.775302 8.595779 35 H 6.224277 4.701956 7.166601 5.886430 7.024685 36 H 7.680944 6.375553 8.741115 7.614161 8.715073 37 H 6.504547 5.571650 7.605711 6.821293 7.746858 38 H 6.955610 5.255129 7.803151 6.327445 7.532576 39 H 8.826267 7.037818 9.711312 8.112427 9.396702 40 H 11.132466 10.224381 12.368110 11.554365 12.564758 41 H 11.230646 9.507924 12.165862 10.588807 11.876871 42 H 9.167859 8.470812 10.274601 9.655987 10.499736 43 H 2.913640 4.308261 4.247034 5.307079 5.284605 44 H 9.651614 8.133025 10.353558 8.948711 10.033861 45 H 1.083759 3.397307 2.129362 3.867024 3.382588 46 H 3.386469 1.082582 3.865990 2.145095 3.391368 47 H 2.144707 3.867213 1.083746 3.402643 2.154964 48 H 3.867212 2.145957 3.402663 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327195 3.265169 0.000000 34 H 9.959561 2.608895 1.777350 0.000000 35 H 8.271472 3.056879 4.254514 4.738784 0.000000 36 H 9.999301 2.498757 4.718831 4.533597 1.773682 37 H 9.062030 2.475375 4.855802 4.874956 1.772261 38 H 8.700228 4.038325 2.603664 3.470060 3.477698 39 H 10.548654 4.311476 4.531882 4.585642 3.549729 40 H 13.926999 4.477932 6.132910 4.635488 6.447336 41 H 13.026670 5.789047 6.596801 6.113134 5.568091 42 H 11.771111 4.910165 3.575961 2.545160 6.840923 43 H 6.623863 5.149577 4.681515 5.390039 5.915619 44 H 11.009774 6.969134 4.770590 5.190577 7.126363 45 H 4.580011 6.836097 5.939872 7.091024 6.682251 46 H 4.595033 5.574946 4.423326 5.960488 3.854233 47 H 2.673216 8.949871 7.714335 9.121470 8.182241 48 H 2.673265 8.047486 6.637726 8.294655 6.107504 36 37 38 39 40 36 H 0.000000 37 H 1.769909 0.000000 38 H 3.980895 4.814125 0.000000 39 H 3.163222 4.707220 2.416147 0.000000 40 H 4.955282 6.143322 6.051620 4.946091 0.000000 41 H 4.522477 6.287170 4.770833 2.497659 4.292752 42 H 6.428793 7.184701 4.526909 5.369541 4.672749 43 H 6.811772 5.584837 6.680603 8.355632 9.334164 44 H 7.265994 8.341986 3.683771 4.666420 7.111616 45 H 7.984726 6.706463 7.484889 9.329389 11.167888 46 H 5.552115 4.969979 4.337111 6.019869 9.470245 47 H 9.723149 8.514053 8.835223 10.768355 13.269607 48 H 7.863742 7.240279 6.406027 8.085259 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244376 0.000000 43 H 10.484371 7.601749 0.000000 44 H 5.792646 4.165203 9.321290 0.000000 45 H 11.665003 9.218019 2.253660 10.135870 0.000000 46 H 8.490724 7.914021 4.778581 7.370102 4.288527 47 H 13.215820 11.090387 4.696733 11.287888 2.452414 48 H 10.533818 10.054129 6.327491 8.902249 4.950854 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.477777 4.297257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3000828183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2792 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2240 2170. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 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 0.000000739 -0.000002630 -0.000001133 2 9 0.000000256 -0.000002402 0.000000070 3 9 -0.000001214 0.000001209 -0.000000067 4 8 -0.000000708 0.000001155 0.000000822 5 7 0.000000415 -0.000000236 0.000003223 6 7 -0.000001305 -0.000000132 -0.000001000 7 7 -0.000002265 0.000000467 0.000005173 8 7 -0.000000037 -0.000000544 0.000005281 9 7 -0.000001047 0.000001961 -0.000000125 10 6 -0.000000119 -0.000000705 0.000000651 11 6 0.000000339 0.000000140 -0.000002171 12 6 0.000000590 -0.000001816 0.000001128 13 6 0.000000190 0.000000268 0.000001104 14 6 -0.000000370 0.000001880 -0.000001745 15 6 0.000000984 -0.000001043 -0.000003289 16 6 0.000001795 -0.000000066 -0.000001078 17 6 -0.000000175 0.000001882 0.000000612 18 6 0.000002010 -0.000000960 -0.000000931 19 6 -0.000002146 -0.000000585 -0.000001594 20 6 -0.000000178 0.000002295 0.000000103 21 6 0.000000533 -0.000002346 0.000002870 22 6 -0.000000158 -0.000002900 -0.000002796 23 6 0.000001179 0.000000803 0.000002543 24 6 -0.000000379 -0.000000622 -0.000001686 25 6 0.000000998 0.000000737 0.000003324 26 6 -0.000000473 -0.000001115 -0.000002230 27 6 -0.000000140 0.000000573 0.000000571 28 6 0.000000162 -0.000000184 -0.000002868 29 6 -0.000000060 0.000001864 -0.000000925 30 6 -0.000000353 0.000000532 0.000000360 31 6 0.000001057 0.000002104 -0.000001963 32 1 0.000000242 -0.000001674 -0.000001725 33 1 0.000000315 -0.000001311 0.000001452 34 1 0.000000482 -0.000002247 0.000001134 35 1 -0.000000254 0.000001753 -0.000002476 36 1 -0.000000432 0.000001339 -0.000002754 37 1 0.000000325 0.000000449 -0.000004039 38 1 -0.000000395 0.000001299 0.000001792 39 1 -0.000000718 0.000002855 0.000000494 40 1 0.000000635 -0.000001290 -0.000000088 41 1 -0.000000429 0.000003356 0.000000990 42 1 0.000000457 -0.000002998 0.000003533 43 1 0.000000611 -0.000003525 -0.000001978 44 1 -0.000000752 0.000001543 0.000006043 45 1 0.000000566 -0.000002557 -0.000001859 46 1 -0.000000528 0.000001778 -0.000000925 47 1 0.000000219 -0.000001254 -0.000001726 48 1 -0.000000466 0.000002896 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001491 RMS 0.000000351 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= -3.13D-10 DEPred=-3.09D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.95D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00274 0.00332 0.00408 0.00510 Eigenvalues --- 0.00732 0.01012 0.01272 0.01367 0.01525 Eigenvalues --- 0.01707 0.01817 0.01882 0.02032 0.02102 Eigenvalues --- 0.02119 0.02172 0.02179 0.02193 0.02209 Eigenvalues --- 0.02211 0.02221 0.02233 0.02238 0.02241 Eigenvalues --- 0.02266 0.02276 0.02303 0.02311 0.02324 Eigenvalues --- 0.02489 0.02530 0.02602 0.02951 0.03917 Eigenvalues --- 0.04793 0.04928 0.05438 0.05586 0.05684 Eigenvalues --- 0.05744 0.05886 0.06364 0.06689 0.07197 Eigenvalues --- 0.07445 0.08239 0.08533 0.09389 0.12467 Eigenvalues --- 0.14940 0.15188 0.15863 0.15962 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16047 0.16088 0.16173 0.16541 0.17270 Eigenvalues --- 0.17802 0.18940 0.20232 0.21987 0.22303 Eigenvalues --- 0.22778 0.22937 0.23527 0.23827 0.24151 Eigenvalues --- 0.24368 0.24607 0.24763 0.24982 0.25039 Eigenvalues --- 0.25160 0.25720 0.25886 0.26592 0.27416 Eigenvalues --- 0.27464 0.28624 0.28973 0.29630 0.31404 Eigenvalues --- 0.31976 0.32624 0.34036 0.34582 0.34667 Eigenvalues --- 0.34726 0.34784 0.34924 0.35048 0.35236 Eigenvalues --- 0.35494 0.35529 0.35541 0.35605 0.35629 Eigenvalues --- 0.35712 0.35733 0.35886 0.36007 0.36192 Eigenvalues --- 0.36567 0.40721 0.42156 0.42385 0.42846 Eigenvalues --- 0.43318 0.44227 0.45088 0.45908 0.46792 Eigenvalues --- 0.46998 0.47131 0.47658 0.48018 0.48205 Eigenvalues --- 0.48687 0.49324 0.50033 0.51608 0.52348 Eigenvalues --- 0.52918 0.53547 0.55946 0.56349 0.62153 Eigenvalues --- 0.64430 0.67649 1.30603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.37559168D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83196 0.16804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66205 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94717 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89453 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92199 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 -0.00000 1.94325 A16 1.97268 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 0.00000 0.00000 1.94250 A26 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14059 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92420 0.00000 -0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18981 A39 2.07790 0.00000 0.00000 -0.00000 0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 -0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 0.00000 -0.00000 2.13090 A43 2.05899 0.00000 -0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A47 2.20811 0.00000 -0.00000 0.00000 0.00000 2.20812 A48 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 A52 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12260 A53 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 -0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 -0.00000 0.00000 -0.00000 2.24992 A60 2.06842 0.00000 -0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 -0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A66 1.99941 -0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12560 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15817 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10846 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 -0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00001 -0.00000 3.14120 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 -0.00000 -0.00001 -0.00001 0.00654 D2 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13170 0.00000 -0.00000 0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 0.00001 -0.00000 0.00001 -2.81383 D6 -0.73248 0.00000 0.00001 -0.00000 0.00001 -0.73248 D7 1.38824 0.00000 0.00001 -0.00000 0.00001 1.38825 D8 3.11538 0.00000 0.00001 -0.00000 0.00001 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97964 0.00000 -0.00000 -0.00001 -0.00001 -0.97965 D11 1.10999 0.00000 0.00000 -0.00001 -0.00001 1.10998 D12 -3.11382 -0.00000 0.00000 -0.00001 -0.00001 -3.11383 D13 2.12969 -0.00000 0.00001 -0.00001 -0.00000 2.12969 D14 -2.06386 -0.00000 0.00001 -0.00001 -0.00000 -2.06386 D15 -0.00448 -0.00000 0.00001 -0.00002 -0.00001 -0.00449 D16 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D17 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11644 -0.00000 -0.00001 0.00000 -0.00001 -3.11645 D19 0.03062 -0.00000 -0.00001 0.00000 -0.00001 0.03061 D20 -0.00667 0.00000 0.00000 0.00001 0.00001 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00317 -0.00000 -0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D24 0.00461 -0.00000 -0.00000 -0.00000 -0.00000 0.00461 D25 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D27 -3.14069 -0.00000 -0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 0.00000 -0.00000 0.00000 0.00000 -0.00712 D29 3.13778 -0.00000 -0.00000 0.00000 -0.00000 3.13778 D30 -0.91214 0.00000 0.00000 -0.00001 -0.00000 -0.91214 D31 1.25638 0.00000 0.00000 -0.00001 -0.00000 1.25637 D32 -2.97868 0.00000 0.00000 -0.00000 -0.00000 -2.97869 D33 -2.98153 0.00000 0.00000 -0.00000 -0.00000 -2.98154 D34 -0.81301 0.00000 0.00000 -0.00001 -0.00000 -0.81302 D35 1.23511 0.00000 0.00000 -0.00000 -0.00000 1.23511 D36 1.18127 -0.00000 0.00000 -0.00001 -0.00001 1.18126 D37 -2.93340 -0.00000 0.00000 -0.00001 -0.00001 -2.93340 D38 -0.88527 -0.00000 0.00000 -0.00001 -0.00001 -0.88528 D39 1.16857 -0.00000 -0.00001 -0.00000 -0.00001 1.16856 D40 -0.91750 -0.00000 -0.00001 -0.00000 -0.00001 -0.91750 D41 -3.01942 -0.00000 -0.00001 -0.00000 -0.00001 -3.01943 D42 -3.06436 -0.00000 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-3.11872 0.00000 0.00000 -0.00002 -0.00002 -3.11873 D61 1.06143 0.00000 0.00000 -0.00002 -0.00002 1.06141 D62 -1.02766 -0.00000 0.00000 -0.00002 -0.00002 -1.02768 D63 1.94443 -0.00000 0.00001 -0.00002 -0.00001 1.94442 D64 -1.22737 0.00000 0.00001 -0.00001 -0.00000 -1.22738 D65 -2.15638 -0.00000 0.00001 -0.00002 -0.00001 -2.15639 D66 0.95500 -0.00000 0.00001 -0.00001 -0.00000 0.95499 D67 -0.09376 -0.00000 0.00001 -0.00002 -0.00001 -0.09378 D68 3.01762 -0.00000 0.00001 -0.00001 -0.00001 3.01761 D69 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D70 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 -0.00000 -0.00000 0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 -0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 D78 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00001 -0.00000 0.00181 D86 -3.13378 0.00000 0.00000 0.00000 0.00001 -3.13377 D87 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00001 0.00280 D89 -3.03207 0.00000 0.00002 0.00001 0.00004 -3.03203 D90 0.11021 0.00000 0.00002 0.00001 0.00004 0.11025 D91 0.11474 0.00000 0.00003 0.00001 0.00004 0.11478 D92 -3.02617 0.00000 0.00003 0.00001 0.00004 -3.02613 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 -0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.675754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742129 2.564954 2 9 0 -3.544093 -1.096294 1.742077 3 9 0 -7.012074 -1.095449 -1.396280 4 8 0 -0.865237 0.259239 -1.277726 5 7 0 -2.115846 2.041384 0.697988 6 7 0 1.541434 -1.027593 0.241459 7 7 0 -1.825182 2.732954 -0.428584 8 7 0 -3.466528 3.760648 0.715324 9 7 0 8.631441 0.989136 -1.646289 10 6 0 -1.554563 -0.222022 -0.147402 11 6 0 -0.891115 -1.573637 0.259091 12 6 0 -1.418849 0.803649 1.001158 13 6 0 -3.034126 -0.459192 -0.479889 14 6 0 -0.807406 -2.533743 -0.931432 15 6 0 0.474798 -1.398882 0.874062 16 6 0 -3.958748 -0.882439 0.470418 17 6 0 -3.520405 -0.262431 -1.771215 18 6 0 2.647321 -0.984052 1.066489 19 6 0 -5.295157 -1.103946 0.198083 20 6 0 -4.854926 -0.471519 -2.097397 21 6 0 -3.096791 2.668765 1.361306 22 6 0 2.403783 -1.338352 2.362185 23 6 0 -5.719136 -0.888637 -1.101610 24 6 0 3.943454 -0.568810 0.499217 25 6 0 -2.662860 3.751177 -0.373898 26 6 0 5.124084 -0.627932 1.248152 27 6 0 4.002203 -0.102740 -0.818178 28 6 0 6.330480 -0.227876 0.702084 29 6 0 5.204143 0.298954 -1.375121 30 6 0 6.375540 0.238927 -0.615444 31 6 0 7.623688 0.653876 -1.186118 32 1 0 -1.536259 -2.013694 1.023192 33 1 0 -0.361573 1.030393 1.145474 34 1 0 -1.832989 0.414648 1.929544 35 1 0 -0.149580 -2.126575 -1.698736 36 1 0 -1.795159 -2.698603 -1.365871 37 1 0 -0.410414 -3.497938 -0.606842 38 1 0 -1.056856 1.213235 -1.356969 39 1 0 -2.821399 0.056139 -2.533928 40 1 0 -5.975934 -1.431699 0.973075 41 1 0 -5.224432 -0.316811 -3.103689 42 1 0 -3.499163 2.303541 2.295315 43 1 0 3.089962 -1.379150 3.194264 44 1 0 -2.689035 4.508815 -1.144072 45 1 0 5.108153 -0.995918 2.267400 46 1 0 3.089239 -0.058922 -1.398318 47 1 0 7.239653 -0.278069 1.289783 48 1 0 5.240047 0.660395 -2.396308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736617 4.677197 0.000000 4 O 4.623227 4.258280 6.295462 0.000000 5 N 5.099236 3.602088 6.180512 2.939984 0.000000 6 N 2.557090 5.302750 8.709150 3.123447 4.796116 7 N 5.967325 4.725418 6.518969 2.786001 1.353484 8 N 7.173843 4.964890 6.372711 4.795710 2.186439 9 N 9.345740 12.809125 15.783775 9.531814 11.050205 10 C 3.869037 2.879707 5.666304 1.408693 2.480469 11 C 2.834100 3.076588 6.358856 2.392052 3.842001 12 C 3.690762 2.945405 6.374829 2.407525 1.452482 13 C 5.022107 2.367087 4.131424 2.420076 2.912647 14 C 3.907773 4.086975 6.386132 2.814963 5.029792 15 C 1.746877 4.122680 7.829417 3.029068 4.310205 16 C 5.223000 1.354544 3.585071 3.732191 3.463642 17 C 6.261888 3.610971 3.609189 2.750562 3.657501 18 C 2.535244 6.229176 9.969030 4.402179 5.654804 19 C 6.521444 2.334566 2.343047 4.864205 4.500114 20 C 7.398977 4.104898 2.352475 4.138054 4.650959 21 C 5.973881 3.810608 6.091225 4.213091 1.340094 22 C 1.716314 5.985011 10.141174 5.146624 5.883809 23 C 7.483055 3.586152 1.342122 4.990889 4.980690 24 C 3.981809 7.608305 11.130761 5.192946 6.600585 25 C 7.102626 5.362080 6.591715 4.030134 2.090827 26 C 4.703767 8.694862 12.429720 6.560419 7.735924 27 C 4.972217 8.030482 11.074022 4.902467 6.657818 28 C 6.076776 9.967092 13.534384 7.478988 8.745855 29 C 6.288667 9.391234 12.295558 6.070291 7.804875 30 C 6.760814 10.282988 13.476589 7.271030 8.779384 31 C 8.190624 11.677189 14.741432 8.498586 10.016663 32 H 2.769235 2.321598 6.056531 3.303138 4.109177 33 H 3.306505 3.873908 7.430268 2.592345 2.073600 34 H 3.423009 2.290408 6.337541 3.353696 2.059856 35 H 4.374074 4.942003 6.946116 2.526168 5.194455 36 H 4.778487 3.909668 5.457767 3.101831 5.179751 37 H 3.805929 4.594045 7.069446 3.843609 5.940973 38 H 5.231941 4.596125 6.387190 0.976271 2.455634 39 H 6.478661 4.487161 4.492455 2.333638 3.858016 40 H 6.916782 2.572491 2.607776 5.834775 5.199832 41 H 8.356740 5.187733 2.591753 4.761151 5.447672 42 H 5.871851 3.444847 6.125483 4.887060 2.129259 43 H 2.452044 6.797024 11.099761 6.190848 6.710579 44 H 8.040178 6.362250 7.082376 4.626337 3.132083 45 H 4.433533 8.668760 12.662242 7.058663 7.992147 46 H 4.901230 7.412106 10.154354 3.969087 5.991552 47 H 6.775763 10.824197 14.525659 8.518805 9.656886 48 H 7.110882 9.867792 12.417629 6.219859 8.098825 6 7 8 9 10 6 N 0.000000 7 N 5.091638 0.000000 8 N 6.944889 2.249155 0.000000 9 N 7.609139 10.670740 12.634056 0.000000 10 C 3.222632 2.980634 4.501285 10.366690 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562845 2.435465 3.608121 10.394793 1.545835 13 C 4.666816 3.413792 4.407103 11.812858 1.534896 14 C 3.026749 5.387655 7.028663 10.100175 2.552842 15 C 1.294510 4.904984 6.494614 8.864854 2.558651 16 C 5.506859 4.293178 4.675523 12.903337 2.568649 17 C 5.500777 3.694424 4.729794 12.216767 2.550086 18 C 1.380419 6.004554 7.746912 6.860199 4.439601 19 C 6.837155 5.211070 5.222615 14.203269 3.858652 20 C 6.833220 4.715181 5.267855 13.572734 3.841501 21 C 6.035747 2.196546 1.321441 12.223674 3.607119 22 C 2.310345 6.499852 7.948113 7.763298 4.817958 23 C 7.385054 5.360202 5.476436 14.483155 4.324183 24 C 2.458987 6.711156 8.584797 5.385872 5.546762 25 C 6.394638 1.319648 1.353653 11.696542 4.131093 26 C 3.742799 7.899323 9.661375 4.826412 6.834959 27 C 2.834355 6.492408 8.547476 4.827817 5.598376 28 C 4.877159 8.749843 10.577801 3.505767 7.930672 29 C 4.217641 7.498780 9.567331 3.506602 6.889036 30 C 5.070201 8.573618 10.537541 2.591244 7.957265 31 C 6.469863 9.704513 11.673063 1.157465 9.278276 32 H 3.325010 4.972102 6.096208 10.932760 2.140260 33 H 2.945163 2.741993 4.156930 9.416473 2.159466 34 H 4.039359 3.306868 3.916440 11.073433 2.190108 35 H 2.798508 5.294899 7.175600 9.317550 2.829830 36 H 4.063082 5.511916 6.989047 11.063094 2.770561 37 H 3.260664 6.391976 7.985927 10.147386 3.500255 38 H 3.785155 1.939528 4.073111 9.695207 1.941836 39 H 5.283140 3.548276 4.969630 11.525014 2.716203 40 H 7.563688 6.044644 5.772696 15.036519 4.718825 41 H 7.581040 5.292651 5.856685 13.993382 4.713444 42 H 6.381410 3.225869 2.149558 12.822459 4.015818 43 H 3.352698 7.361594 8.691963 7.729665 5.837575 44 H 7.104110 2.100439 2.149791 11.865646 4.966004 45 H 4.102064 8.321296 9.927690 5.627696 7.128953 46 H 2.454158 5.734675 7.876210 5.645877 4.812098 47 H 5.842129 9.705168 11.457031 3.487607 8.911054 48 H 4.846324 7.621345 9.751835 3.488862 7.211308 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525981 2.529306 0.000000 14 C 1.531717 3.904734 3.076676 0.000000 15 C 1.508127 2.907438 3.876693 2.488326 0.000000 16 C 3.151632 3.094457 1.391814 3.823997 4.481738 17 C 3.571354 3.638559 1.393809 3.636545 4.924496 18 C 3.676960 4.442283 5.911481 4.281165 2.220129 19 C 4.429438 4.394271 2.446961 4.843556 5.816899 20 C 4.741255 4.799346 2.435528 4.689847 6.172158 21 C 4.906920 2.534532 3.630157 6.128949 5.435017 22 C 3.915956 4.588363 6.198481 4.752747 2.437038 23 C 5.062659 5.077197 2.789307 5.182704 6.521384 24 C 4.943723 5.557866 7.046793 5.336514 3.586238 25 C 5.647425 3.482279 4.228035 6.576760 6.158361 26 C 6.168892 6.702269 8.340923 6.600400 4.727597 27 C 5.221935 5.789587 7.053469 5.390263 4.121437 28 C 7.359263 7.823400 9.441738 7.676901 5.974098 29 C 6.582509 7.054462 8.321376 6.660312 5.505287 30 C 7.540191 7.980276 9.436502 7.705988 6.302365 31 C 8.919210 9.304519 10.739026 9.017157 7.717822 32 H 1.092570 2.819874 2.630463 2.149938 2.108217 33 H 2.801261 1.090904 3.464565 4.149141 2.583517 34 H 2.762393 1.088455 2.830494 4.234385 3.119105 35 H 2.165341 4.181708 3.547726 1.089622 2.745665 36 H 2.173326 4.243842 2.708314 1.091592 3.443730 37 H 2.164219 4.701728 4.016710 1.092077 2.717114 38 H 3.225799 2.420653 2.734206 3.779306 3.761200 39 H 3.766049 3.875919 2.128355 3.651254 4.959476 40 H 5.136662 5.075883 3.422149 5.617413 6.451575 41 H 5.627214 5.708560 3.420824 5.398482 7.033818 42 H 5.097120 2.872668 3.943438 6.407555 5.614291 43 H 4.949953 5.468427 7.200706 5.791712 3.496113 44 H 6.495969 4.465830 5.024074 7.292693 6.998828 45 H 6.352817 6.887929 8.610017 6.898643 4.855075 46 H 4.569966 5.179225 6.204783 4.639673 3.714096 47 H 8.297603 8.730583 10.426653 8.647371 6.869666 48 H 7.045083 7.476911 8.566685 6.994288 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827456 0.000000 19 C 1.381746 2.781372 7.990712 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761343 4.310922 6.813576 4.518766 4.991498 22 C 6.653453 7.303328 1.365163 8.000748 8.563184 23 C 2.360143 2.382209 8.643342 1.383950 1.382909 24 C 7.908476 7.807555 1.474511 9.258995 9.174059 25 C 4.884935 4.335543 7.259141 5.552331 5.060313 26 C 9.119621 9.163917 2.508820 10.482835 10.526054 27 C 8.102169 7.584419 2.482817 9.406174 8.956625 28 C 10.312630 10.156689 3.777598 11.669488 11.532986 29 C 9.421267 8.751559 3.760971 10.708800 10.114355 30 C 10.451510 9.975815 4.268980 11.775836 11.350078 31 C 11.800728 11.196998 5.702742 13.111160 12.562354 32 H 2.730156 3.848697 4.308640 3.954461 4.809359 33 H 4.129684 4.489620 3.621833 5.458315 5.741269 34 H 2.886232 4.123279 4.772254 4.158208 5.112109 35 H 4.556629 3.852629 4.095667 5.578590 5.003841 36 H 3.369203 3.012592 5.347120 4.151972 3.854505 37 H 4.537841 4.636411 4.297605 5.499074 5.579843 38 H 4.018977 2.901425 4.941877 5.074517 4.220423 39 H 3.346728 1.082510 6.629623 3.863828 2.145743 40 H 2.150206 3.863669 8.635372 1.082354 3.406817 41 H 3.833553 2.163828 8.933089 3.395038 1.083093 42 H 3.700261 4.808464 7.077962 4.385766 5.369820 43 H 7.573003 8.342661 2.208950 8.908594 9.588885 44 H 5.769260 4.883572 7.970876 6.332167 5.513949 45 H 9.243956 9.555126 2.738252 10.607668 10.889876 46 H 7.337880 6.623282 2.669537 8.598760 7.985531 47 H 11.244590 11.186993 4.651643 12.609336 12.561419 48 H 9.757884 8.831074 4.627893 10.992466 10.162630 21 22 23 24 25 21 C 0.000000 22 C 6.878594 0.000000 23 C 5.059422 8.842054 0.000000 24 C 7.796803 2.536421 9.799519 0.000000 25 C 2.090657 7.685071 5.603415 7.941536 0.000000 26 C 8.857980 3.024204 11.097962 1.399389 9.079876 27 C 7.926355 3.767810 9.757171 1.398642 7.711882 28 C 9.884257 4.405456 12.201768 2.419770 9.892965 29 C 9.055912 4.948762 10.991051 2.419813 8.649279 30 C 9.976808 5.208545 12.156847 2.794629 9.699841 31 C 11.201688 6.618673 13.431955 4.228408 10.773395 32 H 4.947222 4.215793 4.824624 5.691176 6.037783 33 H 3.195663 3.839079 6.118459 4.637710 3.873897 34 H 2.645965 4.605477 5.097900 6.031610 4.138473 35 H 6.406652 4.861279 5.736637 4.900056 6.528380 36 H 6.159576 5.777525 4.329365 6.398925 6.583052 37 H 7.008455 4.625866 5.935972 5.362772 7.594566 38 H 3.697150 5.684956 5.120540 5.623540 3.160194 39 H 4.698351 7.295139 3.367642 7.440011 4.283010 40 H 5.025335 8.494586 2.159903 9.968117 6.297063 41 H 5.777257 9.439755 2.140102 9.853657 5.528285 42 H 1.080585 6.936326 5.163078 8.177341 3.149563 43 H 7.617168 1.079287 9.813018 2.940812 8.493938 44 H 3.135118 8.509994 6.189976 8.513083 1.080679 45 H 9.031723 2.727612 11.339838 2.159958 9.481562 46 H 7.302244 4.030902 8.852340 2.142499 6.975166 47 H 10.748536 5.065559 13.191731 3.402125 10.819539 48 H 9.362483 5.889197 11.143582 3.402376 8.723475 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783360 1.384271 2.420944 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452586 2.452731 1.433779 32 H 6.806696 6.141412 8.073279 7.518860 8.387847 33 H 5.731756 4.917566 6.823739 6.153503 7.008277 34 H 7.067683 6.470481 8.280200 7.775308 8.595801 35 H 6.224276 4.701977 7.166601 5.886448 7.024693 36 H 7.680932 6.375568 8.741106 7.614175 8.715076 37 H 6.504507 5.571644 7.605672 6.821282 7.746832 38 H 6.955615 5.255108 7.803155 6.327428 7.532572 39 H 8.826256 7.037797 9.711299 8.112405 9.396685 40 H 11.132480 10.224379 12.368122 11.554363 12.564764 41 H 11.230632 9.507900 12.165846 10.588781 11.876849 42 H 9.167905 8.470803 10.274645 9.655982 10.499757 43 H 2.913646 4.308258 4.247040 5.307078 5.284607 44 H 9.651619 8.132977 10.353559 8.948663 10.033838 45 H 1.083760 3.397306 2.129363 3.867024 3.382589 46 H 3.386468 1.082582 3.865990 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327213 3.265165 0.000000 34 H 9.959584 2.608902 1.777349 0.000000 35 H 8.271479 3.056879 4.254518 4.738786 0.000000 36 H 9.999305 2.498750 4.718838 4.533599 1.773681 37 H 9.062004 2.475382 4.855798 4.874966 1.772260 38 H 8.700225 4.038325 2.603665 3.470057 3.477684 39 H 10.548636 4.311484 4.531878 4.585637 3.549705 40 H 13.927004 4.477940 6.132916 4.635496 6.447311 41 H 13.026645 5.789056 6.596798 6.113129 5.568057 42 H 11.771133 4.910173 3.575962 2.545160 6.840912 43 H 6.623866 5.149574 4.681509 5.390053 5.915633 44 H 11.009749 6.969150 4.770589 5.190581 7.126352 45 H 4.580013 6.836090 5.939913 7.091072 6.682244 46 H 4.595034 5.574950 4.423301 5.960475 3.854269 47 H 2.673217 8.949865 7.714372 9.121512 8.182236 48 H 2.673265 8.047487 6.637716 8.294651 6.107527 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980911 4.814118 0.000000 39 H 3.163247 4.707226 2.416137 0.000000 40 H 4.955259 6.143328 6.051620 4.946091 0.000000 41 H 4.522483 6.287175 4.770824 2.497656 4.292753 42 H 6.428790 7.184708 4.526898 5.369522 4.672764 43 H 6.811768 5.584827 6.680589 8.355622 9.334179 44 H 7.266022 8.341991 3.683772 4.666428 7.111661 45 H 7.984705 6.706412 7.484902 9.329383 11.167908 46 H 5.552145 4.969994 4.337073 6.019842 9.470236 47 H 9.723133 8.514004 8.835233 10.768344 13.269623 48 H 7.863765 7.240279 6.406001 8.085232 11.896547 41 42 43 44 45 41 H 0.000000 42 H 6.244360 0.000000 43 H 10.484365 7.601768 0.000000 44 H 5.792668 4.165203 9.321271 0.000000 45 H 11.664994 9.218085 2.253673 10.135896 0.000000 46 H 8.490696 7.913987 4.778578 7.370029 4.288527 47 H 13.215805 11.090445 4.696740 11.287903 2.452414 48 H 10.533785 10.054106 6.327488 8.902178 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477777 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746814 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994326838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3055 1940. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000700 -0.000003338 -0.000001989 2 9 0.000000515 -0.000002124 -0.000000378 3 9 -0.000000744 0.000001278 0.000000158 4 8 0.000000046 0.000001643 0.000000550 5 7 -0.000000136 -0.000000434 0.000002931 6 7 -0.000000510 -0.000000632 -0.000001084 7 7 -0.000000578 0.000000616 0.000003776 8 7 0.000000394 -0.000001268 0.000005186 9 7 -0.000000811 0.000002043 -0.000000451 10 6 -0.000000311 -0.000000314 0.000000441 11 6 0.000000176 -0.000000060 -0.000001740 12 6 0.000000318 -0.000001563 0.000001054 13 6 -0.000000260 0.000000375 0.000000651 14 6 -0.000000234 0.000001262 -0.000002410 15 6 0.000000583 -0.000000487 -0.000002125 16 6 0.000000922 -0.000000508 -0.000000153 17 6 -0.000000442 0.000001946 0.000000425 18 6 0.000000925 -0.000001284 -0.000001330 19 6 -0.000000893 -0.000000487 -0.000000725 20 6 -0.000000423 0.000002214 0.000000441 21 6 0.000000062 -0.000001946 0.000003919 22 6 0.000000363 -0.000002277 -0.000002103 23 6 0.000000544 0.000000948 0.000001158 24 6 -0.000000032 -0.000000557 -0.000001485 25 6 0.000000154 0.000000292 0.000004341 26 6 0.000000194 -0.000001163 -0.000001971 27 6 -0.000000209 0.000000978 -0.000000553 28 6 -0.000000041 -0.000000492 -0.000001925 29 6 -0.000000249 0.000001723 -0.000000607 30 6 -0.000000207 0.000000775 -0.000000639 31 6 0.000000426 0.000001891 -0.000001169 32 1 0.000000262 -0.000001493 -0.000001756 33 1 0.000000217 -0.000001293 0.000001363 34 1 0.000000271 -0.000002342 0.000001131 35 1 -0.000000300 0.000001864 -0.000002290 36 1 -0.000000277 0.000001424 -0.000002637 37 1 0.000000101 0.000000589 -0.000003889 38 1 -0.000000250 0.000001574 0.000001649 39 1 -0.000000655 0.000002727 0.000000727 40 1 0.000000458 -0.000001344 -0.000000132 41 1 -0.000000586 0.000003334 0.000000916 42 1 0.000000342 -0.000002799 0.000003620 43 1 0.000000739 -0.000003473 -0.000002085 44 1 -0.000000530 0.000001254 0.000005917 45 1 0.000000541 -0.000002444 -0.000001997 46 1 -0.000000339 0.000001686 -0.000000745 47 1 0.000000297 -0.000001215 -0.000001714 48 1 -0.000000533 0.000002900 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000001611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000147 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.87D-11 DEPred=-6.68D-11 R= 8.79D-01 Trust test= 8.79D-01 RLast= 1.08D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00141 0.00271 0.00299 0.00411 0.00515 Eigenvalues --- 0.00683 0.01012 0.01277 0.01376 0.01535 Eigenvalues --- 0.01811 0.01828 0.01923 0.02098 0.02117 Eigenvalues --- 0.02163 0.02172 0.02185 0.02207 0.02209 Eigenvalues --- 0.02220 0.02230 0.02237 0.02239 0.02267 Eigenvalues --- 0.02276 0.02294 0.02307 0.02322 0.02338 Eigenvalues --- 0.02495 0.02534 0.02612 0.02953 0.03916 Eigenvalues --- 0.04826 0.04938 0.05505 0.05587 0.05683 Eigenvalues --- 0.05849 0.05892 0.06550 0.06697 0.07292 Eigenvalues --- 0.07493 0.08217 0.08634 0.09362 0.12522 Eigenvalues --- 0.14248 0.15248 0.15888 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16031 0.16095 0.16112 0.16574 0.17107 Eigenvalues --- 0.17862 0.19229 0.20449 0.21903 0.22114 Eigenvalues --- 0.22680 0.22827 0.23310 0.23850 0.24097 Eigenvalues --- 0.24209 0.24573 0.24831 0.24931 0.25016 Eigenvalues --- 0.25127 0.25776 0.25861 0.26644 0.27281 Eigenvalues --- 0.27694 0.28440 0.29428 0.30666 0.31582 Eigenvalues --- 0.31695 0.32714 0.34179 0.34579 0.34697 Eigenvalues --- 0.34743 0.34767 0.34928 0.35114 0.35175 Eigenvalues --- 0.35514 0.35537 0.35553 0.35621 0.35675 Eigenvalues --- 0.35703 0.35745 0.35768 0.36064 0.36207 Eigenvalues --- 0.36660 0.40526 0.42154 0.42339 0.42881 Eigenvalues --- 0.43441 0.44010 0.45281 0.45948 0.46549 Eigenvalues --- 0.47078 0.47114 0.47701 0.47836 0.48155 Eigenvalues --- 0.48555 0.49390 0.49860 0.50334 0.52365 Eigenvalues --- 0.52840 0.53887 0.55619 0.56257 0.62107 Eigenvalues --- 0.64809 0.67239 1.30512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.00534439D-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= 1.41341590D-03 Quartic linear search produced a step of -0.07678. Iteration 1 RMS(Cart)= 0.00005371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 0.00000 2.10145 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 -0.00000 0.00000 0.00000 1.79614 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 -0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 -0.00000 0.00000 0.00000 2.18982 A39 2.07790 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0.00000 1.92335 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 -0.00000 0.00000 0.00000 2.06843 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 -0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 -0.00000 0.00000 0.00000 2.08649 A65 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 -0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 -0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A76 2.09920 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0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.508754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742108 2.564952 2 9 0 -3.544098 -1.096324 1.742063 3 9 0 -7.012063 -1.095451 -1.396312 4 8 0 -0.865234 0.259269 -1.277705 5 7 0 -2.115864 2.041380 0.698020 6 7 0 1.541440 -1.027593 0.241453 7 7 0 -1.825198 2.732967 -0.428540 8 7 0 -3.466561 3.760633 0.715366 9 7 0 8.631460 0.989076 -1.646314 10 6 0 -1.554564 -0.222012 -0.147392 11 6 0 -0.891111 -1.573629 0.259085 12 6 0 -1.418861 0.803645 1.001180 13 6 0 -3.034124 -0.459185 -0.479890 14 6 0 -0.807400 -2.533721 -0.931448 15 6 0 0.474802 -1.398874 0.874055 16 6 0 -3.958748 -0.882450 0.470405 17 6 0 -3.520397 -0.262408 -1.771216 18 6 0 2.647325 -0.984042 1.066486 19 6 0 -5.295155 -1.103962 0.198060 20 6 0 -4.854915 -0.471499 -2.097408 21 6 0 -3.096822 2.668744 1.361336 22 6 0 2.403779 -1.338323 2.362186 23 6 0 -5.719128 -0.888636 -1.101631 24 6 0 3.943459 -0.568811 0.499212 25 6 0 -2.662883 3.751182 -0.373850 26 6 0 5.124076 -0.627851 1.248174 27 6 0 4.002225 -0.102836 -0.818215 28 6 0 6.330474 -0.227810 0.702101 29 6 0 5.204168 0.298843 -1.375165 30 6 0 6.375551 0.238897 -0.615461 31 6 0 7.623702 0.653828 -1.186141 32 1 0 -1.536251 -2.013697 1.023182 33 1 0 -0.361587 1.030394 1.145504 34 1 0 -1.833002 0.414633 1.929561 35 1 0 -0.149589 -2.126536 -1.698757 36 1 0 -1.795156 -2.698592 -1.365878 37 1 0 -0.410389 -3.497913 -0.606873 38 1 0 -1.056859 1.213264 -1.356938 39 1 0 -2.821391 0.056178 -2.533923 40 1 0 -5.975932 -1.431730 0.973045 41 1 0 -5.224415 -0.316778 -3.103699 42 1 0 -3.499198 2.303502 2.295336 43 1 0 3.089953 -1.379111 3.194269 44 1 0 -2.689059 4.508831 -1.144013 45 1 0 5.108134 -0.995757 2.267452 46 1 0 3.089273 -0.059080 -1.398377 47 1 0 7.239636 -0.277938 1.289823 48 1 0 5.240084 0.660208 -2.396378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623210 4.258279 6.295462 0.000000 5 N 5.099214 3.602091 6.180510 2.939981 0.000000 6 N 2.557091 5.302759 8.709150 3.123449 4.796136 7 N 5.967301 4.725421 6.518967 2.786000 1.353484 8 N 7.173822 4.964892 6.372701 4.795706 2.186439 9 N 9.345744 12.809145 15.783775 9.531825 11.050258 10 C 3.869024 2.879706 5.666303 1.408693 2.480468 11 C 2.834100 3.076586 6.358856 2.392051 3.842001 12 C 3.690740 2.945407 6.374829 2.407523 1.452483 13 C 5.022099 2.367086 4.131425 2.420076 2.912645 14 C 3.907783 4.086965 6.386123 2.814965 5.029791 15 C 1.746878 4.122685 7.829418 3.029060 4.310207 16 C 5.222997 1.354544 3.585071 3.732189 3.463642 17 C 6.261881 3.610970 3.609189 2.750562 3.657497 18 C 2.535245 6.229184 9.969031 4.402173 5.654814 19 C 6.521445 2.334567 2.343047 4.864204 4.500115 20 C 7.398973 4.104897 2.352476 4.138053 4.650955 21 C 5.973862 3.810609 6.091215 4.213086 1.340094 22 C 1.716313 5.985011 10.141172 5.146606 5.883792 23 C 7.483054 3.586151 1.342122 4.990889 4.980688 24 C 3.981810 7.608315 11.130761 5.192945 6.600607 25 C 7.102604 5.362084 6.591711 4.030132 2.090828 26 C 4.703769 8.694863 12.429716 6.560403 7.735903 27 C 4.972218 8.030506 11.074025 4.902490 6.657901 28 C 6.076778 9.967097 13.534380 7.478977 8.745849 29 C 6.288669 9.391259 12.295560 6.070313 7.804960 30 C 6.760817 10.283004 13.476589 7.271035 8.779426 31 C 8.190627 11.677207 14.741431 8.498594 10.016712 32 H 2.769235 2.321597 6.056537 3.303137 4.109176 33 H 3.306479 3.873911 7.430268 2.592342 2.073601 34 H 3.422991 2.290413 6.337544 3.353695 2.059857 35 H 4.374092 4.941990 6.946090 2.526162 5.194449 36 H 4.778491 3.909649 5.457757 3.101849 5.179756 37 H 3.805944 4.594046 7.069451 3.843606 5.940973 38 H 5.231920 4.596124 6.387188 0.976271 2.455630 39 H 6.478655 4.487162 4.492454 2.333641 3.858012 40 H 6.916783 2.572489 2.607778 5.834774 5.199832 41 H 8.356735 5.187732 2.591754 4.761149 5.447667 42 H 5.871833 3.444843 6.125469 4.887053 2.129258 43 H 2.452041 6.797021 11.099758 6.190827 6.710555 44 H 8.040155 6.362255 7.082372 4.626337 3.132085 45 H 4.433536 8.668752 12.662239 7.058637 7.992087 46 H 4.901232 7.412141 10.154361 3.969135 5.991683 47 H 6.775763 10.824195 14.525653 8.518785 9.656855 48 H 7.110883 9.867824 12.417632 6.219895 8.098945 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670793 12.634127 0.000000 10 C 3.222639 2.980635 4.501283 10.366706 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559571 12 C 3.562864 2.435466 3.608122 10.394833 1.545835 13 C 4.666820 3.413791 4.407097 11.812867 1.534895 14 C 3.026742 5.387655 7.028658 10.100158 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558649 16 C 5.506864 4.293178 4.675519 12.903350 2.568647 17 C 5.500776 3.694421 4.729783 12.216768 2.550085 18 C 1.380420 6.004559 7.746925 6.860200 4.439602 19 C 6.837160 5.211070 5.222609 14.203279 3.858652 20 C 6.833218 4.715178 5.267842 13.572732 3.841500 21 C 6.035770 2.196545 1.321442 12.223740 3.607116 22 C 2.310344 6.499831 7.948098 7.763303 4.817947 23 C 7.385054 5.360200 5.476426 14.483157 4.324182 24 C 2.458987 6.711175 8.584825 5.385874 5.546767 25 C 6.394656 1.319648 1.353654 11.696606 4.131092 26 C 3.742802 7.899296 9.661352 4.826412 6.834951 27 C 2.834349 6.492495 8.547575 4.827818 5.598403 28 C 4.877161 8.749831 10.577796 3.505766 7.930669 29 C 4.217637 7.498869 9.567437 3.506604 6.889062 30 C 5.070200 8.573658 10.537595 2.591245 7.957277 31 C 6.469862 9.704561 11.673128 1.157465 9.278290 32 H 3.325009 4.972103 6.096207 10.932758 2.140260 33 H 2.945188 2.741993 4.156933 9.416520 2.159466 34 H 4.039380 3.306868 3.916440 11.073474 2.190109 35 H 2.798512 5.294892 7.175588 9.317543 2.829824 36 H 4.063080 5.511927 6.989046 11.063085 2.770567 37 H 3.260639 6.391975 7.985925 10.147341 3.500255 38 H 3.785162 1.939526 4.073107 9.695231 1.941836 39 H 5.283140 3.548272 4.969619 11.525014 2.716205 40 H 7.563692 6.044645 5.772692 15.036530 4.718823 41 H 7.581035 5.292645 5.856671 13.993373 4.713442 42 H 6.381432 3.225868 2.149559 12.822527 4.015812 43 H 3.352698 7.361565 8.691939 7.729674 5.837561 44 H 7.104128 2.100441 2.149791 11.865712 4.966005 45 H 4.102072 8.321229 9.927619 5.627695 7.128934 46 H 2.454149 5.734817 7.876362 5.645878 4.812144 47 H 5.842131 9.705129 11.456994 3.487606 8.911042 48 H 4.846318 7.621478 9.751988 3.488864 7.211345 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525979 2.529305 0.000000 14 C 1.531716 3.904734 3.076671 0.000000 15 C 1.508127 2.907441 3.876692 2.488325 0.000000 16 C 3.151631 3.094457 1.391813 3.823987 4.481739 17 C 3.571354 3.638558 1.393810 3.636540 4.924493 18 C 3.676961 4.442292 5.911482 4.281165 2.220129 19 C 4.429437 4.394272 2.446961 4.843547 5.816902 20 C 4.741254 4.799344 2.435528 4.689840 6.172155 21 C 4.906917 2.534533 3.630149 6.128943 5.435021 22 C 3.915955 4.588348 6.198473 4.752754 2.437038 23 C 5.062658 5.077197 2.789308 5.182695 6.521383 24 C 4.943722 5.557885 7.046795 5.336508 3.586237 25 C 5.647424 3.482280 4.228032 6.576758 6.158362 26 C 6.168896 6.702254 8.340916 6.600417 4.727599 27 C 5.221929 5.789653 7.053485 5.390224 4.121433 28 C 7.359265 7.823397 9.441733 7.676911 5.974099 29 C 6.582503 7.054527 8.321392 6.660274 5.505283 30 C 7.540190 7.980309 9.436508 7.705975 6.302365 31 C 8.919209 9.304557 10.739034 9.017141 7.717822 32 H 1.092570 2.819873 2.630467 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149144 2.583520 34 H 2.762397 1.088455 2.830496 4.234386 3.119112 35 H 2.165342 4.181707 3.547708 1.089622 2.745673 36 H 2.173326 4.243846 2.708314 1.091592 3.443730 37 H 2.164219 4.701728 4.016712 1.092077 2.717107 38 H 3.225798 2.420651 2.734204 3.779308 3.761194 39 H 3.766052 3.875920 2.128357 3.651255 4.959474 40 H 5.136660 5.075883 3.422149 5.617402 6.451577 41 H 5.627212 5.708557 3.420823 5.398475 7.033814 42 H 5.097115 2.872667 3.943427 6.407546 5.614295 43 H 4.949951 5.468406 7.200696 5.791721 3.496112 44 H 6.495969 4.465833 5.024073 7.292692 6.998828 45 H 6.352827 6.887885 8.610003 6.898684 4.855083 46 H 4.569955 5.179328 6.204811 4.639604 3.714089 47 H 8.297607 8.730562 10.426642 8.647392 6.869668 48 H 7.045074 7.477000 8.566708 6.994231 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633689 6.827453 0.000000 19 C 1.381747 2.781372 7.990716 0.000000 20 C 2.750574 1.389625 8.158219 2.421363 0.000000 21 C 3.761337 4.310910 6.813590 4.518760 4.991485 22 C 6.653450 7.303319 1.365162 8.000747 8.563177 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908481 7.807552 1.474510 9.259000 9.174055 25 C 4.884934 4.335535 7.259149 5.552330 5.060305 26 C 9.119618 9.163907 2.508820 10.482834 10.526045 27 C 8.102187 7.584426 2.482816 9.406187 8.956627 28 C 10.312630 10.156680 3.777599 11.669489 11.532977 29 C 9.421285 8.751565 3.760971 10.708813 10.114356 30 C 10.451520 9.975814 4.268981 11.775843 11.350075 31 C 11.800739 11.196997 5.702743 13.111168 12.562350 32 H 2.730159 3.848702 4.308640 3.954466 4.809364 33 H 4.129685 4.489618 3.621844 5.458317 5.741267 34 H 2.886236 4.123280 4.772266 4.158212 5.112110 35 H 4.556610 3.852606 4.095679 5.578568 5.003814 36 H 3.369189 3.012599 5.347122 4.151957 3.854505 37 H 4.537843 4.636414 4.297591 5.499078 5.579846 38 H 4.018975 2.901423 4.941874 5.074516 4.220420 39 H 3.346728 1.082510 6.629620 3.863828 2.145741 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833551 2.163826 8.933084 3.395037 1.083093 42 H 3.700251 4.808450 7.077978 4.385754 5.369804 43 H 7.572997 8.342649 2.208950 8.908592 9.588875 44 H 5.769261 4.883567 7.970882 6.332168 5.513944 45 H 9.243947 9.555113 2.738254 10.607663 10.889866 46 H 7.337907 6.623298 2.669536 8.598780 7.985540 47 H 11.244584 11.186979 4.651643 12.609332 12.561407 48 H 9.757907 8.831086 4.627893 10.992483 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059412 8.842050 0.000000 24 C 7.796831 2.536422 9.799519 0.000000 25 C 2.090657 7.685052 5.603410 7.941558 0.000000 26 C 8.857963 3.024204 11.097958 1.399388 9.079848 27 C 7.926447 3.767812 9.757177 1.398642 7.711977 28 C 9.884256 4.405458 12.201764 2.419770 9.892954 29 C 9.056009 4.948766 10.991056 2.419814 8.649380 30 C 9.976860 5.208549 12.156848 2.794630 9.699888 31 C 11.201748 6.618678 13.431956 4.228410 10.773452 32 H 4.947219 4.215792 4.824629 5.691175 6.037784 33 H 3.195666 3.839060 6.118458 4.637734 3.873898 34 H 2.645966 4.605468 5.097902 6.031631 4.138474 35 H 6.406642 4.861299 5.736612 4.900063 6.528369 36 H 6.159572 5.777529 4.329356 6.398924 6.583059 37 H 7.008453 4.625871 5.935976 5.362746 7.594564 38 H 3.697145 5.684935 5.120539 5.623545 3.160191 39 H 4.698341 7.295130 3.367642 7.440008 4.283001 40 H 5.025329 8.494586 2.159903 9.968122 6.297062 41 H 5.777243 9.439746 2.140102 9.853649 5.528275 42 H 1.080585 6.936317 5.163063 8.177371 3.149564 43 H 7.617148 1.079287 9.813013 2.940815 8.493910 44 H 3.135118 8.509973 6.189973 8.513104 1.080679 45 H 9.031661 2.727611 11.339832 2.159959 9.481488 46 H 7.302383 4.030906 8.852352 2.142499 6.975317 47 H 10.748507 5.065560 13.191723 3.402125 10.819497 48 H 9.362619 5.889201 11.143591 3.402377 8.723625 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806700 6.141405 8.073281 7.518854 8.387846 33 H 5.731738 4.917648 6.823736 6.153582 7.008317 34 H 7.067673 6.470543 8.280202 7.775371 8.595835 35 H 6.224308 4.701944 7.166624 5.886416 7.024690 36 H 7.680951 6.375540 8.741119 7.614147 8.715069 37 H 6.504518 5.571568 7.605670 6.821207 7.746793 38 H 6.955593 5.255157 7.803142 6.327476 7.532589 39 H 8.826246 7.037804 9.711289 8.112410 9.396682 40 H 11.132479 10.224392 12.368123 11.554376 12.564772 41 H 11.230621 9.507897 12.165833 10.588775 11.876840 42 H 9.167892 8.470893 10.274649 9.656077 10.499811 43 H 2.913647 4.308265 4.247044 5.307087 5.284615 44 H 9.651588 8.133075 10.353545 8.948769 10.033886 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144707 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327258 3.265163 0.000000 34 H 9.959623 2.608902 1.777349 0.000000 35 H 8.271473 3.056880 4.254524 4.738788 0.000000 36 H 9.999296 2.498743 4.718845 4.533599 1.773681 37 H 9.061960 2.475387 4.855797 4.874971 1.772258 38 H 8.700246 4.038324 2.603662 3.470056 3.477678 39 H 10.548634 4.311492 4.531878 4.585640 3.549686 40 H 13.927013 4.477942 6.132916 4.635498 6.447290 41 H 13.026635 5.789061 6.596794 6.113130 5.568029 42 H 11.771195 4.910168 3.575965 2.545158 6.840899 43 H 6.623875 5.149571 4.681483 5.390036 5.915655 44 H 11.009808 6.969151 4.770591 5.190583 7.126342 45 H 4.580013 6.836101 5.939857 7.091033 6.682300 46 H 4.595034 5.574939 4.423428 5.960568 3.854196 47 H 2.673218 8.949869 7.714347 9.121496 8.182272 48 H 2.673266 8.047477 6.637823 8.294734 6.107471 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814115 0.000000 39 H 3.163265 4.707230 2.416137 0.000000 40 H 4.955239 6.143331 6.051619 4.946091 0.000000 41 H 4.522486 6.287178 4.770821 2.497652 4.292754 42 H 6.428779 7.184704 4.526891 5.369510 4.672753 43 H 6.811773 5.584836 6.680564 8.355610 9.334177 44 H 7.266033 8.341990 3.683772 4.666421 7.111662 45 H 7.984745 6.706461 7.484859 9.329370 11.167904 46 H 5.552092 4.969877 4.337163 6.019858 9.470256 47 H 9.723157 8.514022 8.835205 10.768330 13.269620 48 H 7.863719 7.240176 6.406075 8.085243 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484353 7.601752 0.000000 44 H 5.792659 4.165204 9.321241 0.000000 45 H 11.664984 9.218029 2.253665 10.135818 0.000000 46 H 8.490697 7.914118 4.778586 7.370185 4.288527 47 H 13.215790 11.090422 4.696740 11.287856 2.452411 48 H 10.533782 10.054236 6.327498 8.902339 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746818 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992999493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2843 2647. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000002452 -0.000002324 2 9 0.000000466 -0.000002012 -0.000000438 3 9 -0.000000303 0.000001329 0.000000354 4 8 0.000000117 0.000001456 0.000000301 5 7 -0.000000522 -0.000000631 0.000003045 6 7 0.000000081 -0.000000552 -0.000001123 7 7 0.000000528 0.000000590 0.000002841 8 7 0.000000387 -0.000001624 0.000005076 9 7 -0.000000528 0.000002133 -0.000000752 10 6 -0.000000067 0.000000013 0.000000462 11 6 0.000000130 -0.000000609 -0.000001463 12 6 0.000000141 -0.000001198 0.000001034 13 6 -0.000000372 0.000000439 -0.000000075 14 6 -0.000000154 0.000000766 -0.000003014 15 6 0.000000275 -0.000001034 -0.000001423 16 6 0.000000137 -0.000000867 0.000000278 17 6 -0.000000573 0.000001976 0.000000435 18 6 -0.000000124 -0.000000689 -0.000001497 19 6 0.000000065 -0.000000405 -0.000000017 20 6 -0.000000568 0.000002141 0.000000725 21 6 0.000000069 -0.000001643 0.000004342 22 6 0.000001070 -0.000003050 -0.000001746 23 6 0.000000005 0.000001062 0.000000156 24 6 0.000000320 -0.000000443 -0.000001301 25 6 -0.000000479 0.000000205 0.000005399 26 6 0.000000650 -0.000001182 -0.000001772 27 6 -0.000000242 0.000001278 -0.000001501 28 6 -0.000000141 -0.000000725 -0.000001250 29 6 -0.000000289 0.000001615 -0.000000290 30 6 -0.000000038 0.000001008 -0.000001492 31 6 -0.000000319 0.000001646 -0.000000423 32 1 0.000000434 -0.000001315 -0.000001871 33 1 0.000000136 -0.000001243 0.000001378 34 1 0.000000229 -0.000002345 0.000000988 35 1 -0.000000344 0.000001957 -0.000002155 36 1 -0.000000140 0.000001490 -0.000002561 37 1 -0.000000087 0.000000688 -0.000003787 38 1 -0.000000240 0.000001766 0.000001587 39 1 -0.000000449 0.000002705 0.000000916 40 1 0.000000311 -0.000001394 -0.000000190 41 1 -0.000000739 0.000003317 0.000000842 42 1 0.000000279 -0.000002585 0.000003564 43 1 0.000000903 -0.000003610 -0.000002246 44 1 -0.000000364 0.000001091 0.000005785 45 1 0.000000504 -0.000002469 -0.000002113 46 1 -0.000000203 0.000001693 -0.000000550 47 1 0.000000356 -0.000001247 -0.000001739 48 1 -0.000000597 0.000002963 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005785 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000158 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -1.46D-11 DEPred=-3.51D-11 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.54D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00120 0.00277 0.00306 0.00399 0.00512 Eigenvalues --- 0.00677 0.01011 0.01266 0.01377 0.01525 Eigenvalues --- 0.01811 0.01825 0.01949 0.02102 0.02119 Eigenvalues --- 0.02172 0.02175 0.02196 0.02208 0.02210 Eigenvalues --- 0.02220 0.02228 0.02237 0.02240 0.02266 Eigenvalues --- 0.02275 0.02303 0.02311 0.02323 0.02438 Eigenvalues --- 0.02489 0.02532 0.02621 0.02979 0.03915 Eigenvalues --- 0.04822 0.04931 0.05507 0.05584 0.05683 Eigenvalues --- 0.05847 0.05865 0.06604 0.06701 0.07302 Eigenvalues --- 0.07505 0.08160 0.08663 0.09348 0.12510 Eigenvalues --- 0.14501 0.15244 0.15741 0.15958 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16089 0.16130 0.16601 0.16981 Eigenvalues --- 0.17846 0.19113 0.20124 0.22031 0.22096 Eigenvalues --- 0.22731 0.22836 0.23223 0.23853 0.24058 Eigenvalues --- 0.24206 0.24577 0.24833 0.24906 0.24998 Eigenvalues --- 0.25092 0.25780 0.25885 0.26580 0.27383 Eigenvalues --- 0.27589 0.28519 0.29395 0.30968 0.31665 Eigenvalues --- 0.32391 0.33026 0.33760 0.34574 0.34696 Eigenvalues --- 0.34764 0.34777 0.34941 0.35095 0.35246 Eigenvalues --- 0.35461 0.35520 0.35546 0.35578 0.35625 Eigenvalues --- 0.35713 0.35758 0.35814 0.36050 0.36256 Eigenvalues --- 0.36399 0.40429 0.42053 0.42236 0.42844 Eigenvalues --- 0.43332 0.43936 0.45299 0.46099 0.46312 Eigenvalues --- 0.46999 0.47126 0.47718 0.47796 0.48121 Eigenvalues --- 0.48699 0.49161 0.49960 0.50796 0.52208 Eigenvalues --- 0.52774 0.53991 0.55386 0.56320 0.61622 Eigenvalues --- 0.65172 0.66488 1.29910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.17582588D-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: 0.61299 0.38701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 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0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.301647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742101 2.564953 2 9 0 -3.544090 -1.096313 1.742067 3 9 0 -7.012068 -1.095452 -1.396295 4 8 0 -0.865233 0.259263 -1.277714 5 7 0 -2.115864 2.041381 0.698009 6 7 0 1.541441 -1.027592 0.241454 7 7 0 -1.825202 2.732963 -0.428556 8 7 0 -3.466560 3.760633 0.715354 9 7 0 8.631460 0.989084 -1.646305 10 6 0 -1.554563 -0.222013 -0.147398 11 6 0 -0.891110 -1.573629 0.259084 12 6 0 -1.418859 0.803647 1.001171 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807399 -2.533724 -0.931447 15 6 0 0.474802 -1.398873 0.874056 16 6 0 -3.958745 -0.882446 0.470409 17 6 0 -3.520402 -0.262415 -1.771217 18 6 0 2.647325 -0.984042 1.066487 19 6 0 -5.295154 -1.103957 0.198071 20 6 0 -4.854921 -0.471506 -2.097403 21 6 0 -3.096817 2.668747 1.361328 22 6 0 2.403780 -1.338325 2.362187 23 6 0 -5.719131 -0.888637 -1.101620 24 6 0 3.943460 -0.568811 0.499214 25 6 0 -2.662888 3.751178 -0.373866 26 6 0 5.124081 -0.627882 1.248167 27 6 0 4.002222 -0.102803 -0.818202 28 6 0 6.330480 -0.227839 0.702096 29 6 0 5.204165 0.298878 -1.375149 30 6 0 6.375553 0.238901 -0.615454 31 6 0 7.623704 0.653835 -1.186131 32 1 0 -1.536251 -2.013695 1.023181 33 1 0 -0.361586 1.030398 1.145493 34 1 0 -1.833000 0.414637 1.929553 35 1 0 -0.149583 -2.126544 -1.698753 36 1 0 -1.795154 -2.698592 -1.365880 37 1 0 -0.410394 -3.497917 -0.606868 38 1 0 -1.056858 1.213259 -1.356950 39 1 0 -2.821398 0.056165 -2.533927 40 1 0 -5.975928 -1.431720 0.973060 41 1 0 -5.224426 -0.316790 -3.103693 42 1 0 -3.499190 2.303512 2.295332 43 1 0 3.089954 -1.379115 3.194269 44 1 0 -2.689068 4.508823 -1.144032 45 1 0 5.108142 -0.995817 2.267435 46 1 0 3.089266 -0.059023 -1.398357 47 1 0 7.239645 -0.277993 1.289811 48 1 0 5.240079 0.660270 -2.396353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623212 4.258278 6.295466 0.000000 5 N 5.099213 3.602084 6.180505 2.939983 0.000000 6 N 2.557090 5.302753 8.709152 3.123451 4.796135 7 N 5.967303 4.725413 6.518961 2.786000 1.353484 8 N 7.173819 4.964884 6.372695 4.795708 2.186438 9 N 9.345742 12.809136 15.783782 9.531825 11.050254 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076584 6.358856 2.392051 3.842001 12 C 3.690740 2.945400 6.374826 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086968 6.386128 2.814964 5.029791 15 C 1.746877 4.122679 7.829417 3.029063 4.310207 16 C 5.222991 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610970 3.609189 2.750566 3.657497 18 C 2.535244 6.229177 9.969032 4.402176 5.654815 19 C 6.521438 2.334567 2.343047 4.864207 4.500109 20 C 7.398972 4.104898 2.352476 4.138058 4.650953 21 C 5.973858 3.810602 6.091212 4.213089 1.340094 22 C 1.716314 5.985004 10.141172 5.146611 5.883798 23 C 7.483050 3.586152 1.342122 4.990892 4.980683 24 C 3.981810 7.608308 11.130764 5.192948 6.600608 25 C 7.102604 5.362075 6.591703 4.030133 2.090827 26 C 4.703768 8.694859 12.429720 6.560411 7.735919 27 C 4.972218 8.030496 11.074029 4.902485 6.657882 28 C 6.076778 9.967092 13.534385 7.478984 8.745862 29 C 6.288668 9.391249 12.295566 6.070310 7.804942 30 C 6.760816 10.282997 13.476595 7.271038 8.779423 31 C 8.190626 11.677200 14.741438 8.498596 10.016708 32 H 2.769235 2.321595 6.056534 3.303138 4.109176 33 H 3.306481 3.873905 7.430265 2.592343 2.073601 34 H 3.422988 2.290404 6.337538 3.353696 2.059856 35 H 4.374089 4.941993 6.946102 2.526164 5.194452 36 H 4.778493 3.909657 5.457763 3.101843 5.179753 37 H 3.805947 4.594045 7.069451 3.843607 5.940973 38 H 5.231923 4.596123 6.387192 0.976271 2.455634 39 H 6.478657 4.487161 4.492454 2.333645 3.858014 40 H 6.916774 2.572490 2.607778 5.834776 5.199825 41 H 8.356735 5.187732 2.591753 4.761155 5.447667 42 H 5.871828 3.444840 6.125469 4.887058 2.129259 43 H 2.452043 6.797015 11.099757 6.190834 6.710562 44 H 8.040156 6.362246 7.082363 4.626337 3.132084 45 H 4.433535 8.668750 12.662240 7.058648 7.992116 46 H 4.901232 7.412128 10.154366 3.969122 5.991646 47 H 6.775763 10.824192 14.525658 8.518796 9.656877 48 H 7.110883 9.867813 12.417640 6.219887 8.098916 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944909 2.249154 0.000000 9 N 7.609139 10.670792 12.634121 0.000000 10 C 3.222639 2.980633 4.501282 10.366704 0.000000 11 C 2.493145 4.460057 5.941000 10.043772 1.559572 12 C 3.562862 2.435465 3.608121 10.394827 1.545835 13 C 4.666821 3.413787 4.407095 11.812869 1.534895 14 C 3.026744 5.387654 7.028658 10.100161 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293172 4.675514 12.903347 2.568647 17 C 5.500781 3.694419 4.729783 12.216776 2.550087 18 C 1.380420 6.004563 7.746924 6.860200 4.439603 19 C 6.837159 5.211064 5.222602 14.203279 3.858651 20 C 6.833222 4.715174 5.267841 13.572741 3.841501 21 C 6.035767 2.196546 1.321441 12.223732 3.607117 22 C 2.310345 6.499840 7.948102 7.763301 4.817951 23 C 7.385056 5.360194 5.476421 14.483162 4.324182 24 C 2.458987 6.711179 8.584824 5.385873 5.546768 25 C 6.394657 1.319648 1.353654 11.696605 4.131091 26 C 3.742800 7.899318 9.661371 4.826412 6.834956 27 C 2.834352 6.492477 8.547552 4.827817 5.598397 28 C 4.877160 8.749850 10.577811 3.505767 7.930673 29 C 4.217639 7.498854 9.567415 3.506603 6.889057 30 C 5.070201 8.573661 10.537592 2.591244 7.957277 31 C 6.469863 9.704562 11.673123 1.157465 9.278290 32 H 3.325009 4.972102 6.096205 10.932758 2.140261 33 H 2.945186 2.741994 4.156931 9.416513 2.159467 34 H 4.039375 3.306868 3.916439 11.073467 2.190109 35 H 2.798510 5.294894 7.175591 9.317543 2.829825 36 H 4.063081 5.511920 6.989043 11.063086 2.770564 37 H 3.260646 6.391975 7.985924 10.147351 3.500255 38 H 3.785163 1.939528 4.073110 9.695230 1.941837 39 H 5.283146 3.548273 4.969622 11.525023 2.716206 40 H 7.563689 6.044637 5.772683 15.036527 4.718822 41 H 7.581042 5.292643 5.856671 13.993387 4.713444 42 H 6.381429 3.225870 2.149558 12.822515 4.015816 43 H 3.352698 7.361576 8.691945 7.729671 5.837565 44 H 7.104130 2.100440 2.149791 11.865715 4.966003 45 H 4.102068 8.321263 9.927652 5.627696 7.128943 46 H 2.454153 5.734779 7.876319 5.645877 4.812132 47 H 5.842130 9.705158 11.457021 3.487608 8.911050 48 H 4.846321 7.621448 9.751950 3.488862 7.211337 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488326 0.000000 16 C 3.151630 3.094453 1.391813 3.823991 4.481737 17 C 3.571355 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442292 5.911483 4.281166 2.220129 19 C 4.429437 4.394267 2.446961 4.843551 5.816899 20 C 4.741255 4.799344 2.435528 4.689844 6.172157 21 C 4.906918 2.534532 3.630150 6.128945 5.435019 22 C 3.915956 4.588352 6.198475 4.752754 2.437038 23 C 5.062658 5.077193 2.789307 5.182700 6.521383 24 C 4.943723 5.557884 7.046797 5.336510 3.586238 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168894 6.702265 8.340921 6.600410 4.727599 27 C 5.221932 5.789636 7.053484 5.390237 4.121435 28 C 7.359265 7.823405 9.441738 7.676906 5.974099 29 C 6.582506 7.054512 8.321392 6.660286 5.505284 30 C 7.540191 7.980305 9.436510 7.705978 6.302365 31 C 8.919210 9.304552 10.739036 9.017145 7.717822 32 H 1.092570 2.819873 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583520 34 H 2.762395 1.088455 2.830493 4.234385 3.119109 35 H 2.165341 4.181707 3.547715 1.089622 2.745671 36 H 2.173326 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701728 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766052 3.875921 2.128356 3.651255 4.959477 40 H 5.136659 5.075878 3.422149 5.617406 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097118 2.872668 3.943432 6.407550 5.614293 43 H 4.949952 5.468412 7.200699 5.791720 3.496113 44 H 6.495968 4.465832 5.024068 7.292691 6.998830 45 H 6.352824 6.887905 8.610010 6.898668 4.855080 46 H 4.569960 5.179298 6.204806 4.639628 3.714092 47 H 8.297606 8.730576 10.426649 8.647383 6.869667 48 H 7.045078 7.476977 8.566705 6.994250 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781372 7.990714 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761334 4.310914 6.813588 4.518755 4.991487 22 C 6.653448 7.303324 1.365162 8.000744 8.563180 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807558 1.474511 9.258999 9.174061 25 C 4.884928 4.335533 7.259152 5.552321 5.060301 26 C 9.119619 9.163915 2.508820 10.482834 10.526053 27 C 8.102182 7.584430 2.482817 9.406185 8.956634 28 C 10.312630 10.156690 3.777598 11.669489 11.532986 29 C 9.421281 8.751571 3.760971 10.708813 10.114364 30 C 10.451518 9.975822 4.268981 11.775843 11.350084 31 C 11.800738 11.197006 5.702743 13.111168 12.562360 32 H 2.730157 3.848701 4.308640 3.954463 4.809362 33 H 4.129681 4.489620 3.621844 5.458313 5.741268 34 H 2.886229 4.123279 4.772264 4.158205 5.112107 35 H 4.556617 3.852616 4.095676 5.578577 5.003827 36 H 3.369195 3.012596 5.347122 4.151964 3.854506 37 H 4.537842 4.636414 4.297596 5.499077 5.579846 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700252 4.808457 7.077975 4.385754 5.369809 43 H 7.572995 8.342654 2.208950 8.908589 9.588879 44 H 5.769253 4.883563 7.970888 6.332158 5.513938 45 H 9.243949 9.555122 2.738253 10.607663 10.889873 46 H 7.337900 6.623300 2.669537 8.598777 7.985545 47 H 11.244586 11.186990 4.651643 12.609334 12.561417 48 H 9.757902 8.831091 4.627893 10.992482 10.162643 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059410 8.842050 0.000000 24 C 7.796828 2.536422 9.799521 0.000000 25 C 2.090658 7.685060 5.603404 7.941562 0.000000 26 C 8.857977 3.024204 11.097961 1.399388 9.079871 27 C 7.926424 3.767811 9.757180 1.398642 7.711958 28 C 9.884267 4.405457 12.201769 2.419770 9.892974 29 C 9.055987 4.948765 10.991060 2.419813 8.649362 30 C 9.976854 5.208547 12.156853 2.794630 9.699890 31 C 11.201741 6.618676 13.431962 4.228409 10.773453 32 H 4.947219 4.215792 4.824626 5.691175 6.037782 33 H 3.195664 3.839067 6.118456 4.637732 3.873898 34 H 2.645964 4.605469 5.097897 6.031627 4.138473 35 H 6.406645 4.861294 5.736623 4.900060 6.528372 36 H 6.159572 5.777530 4.329361 6.398924 6.583053 37 H 7.008453 4.625872 5.935976 5.362753 7.594564 38 H 3.697150 5.684942 5.120542 5.623548 3.160193 39 H 4.698346 7.295136 3.367642 7.440016 4.283003 40 H 5.025322 8.494580 2.159903 9.968119 6.297053 41 H 5.777245 9.439751 2.140102 9.853658 5.528273 42 H 1.080585 6.936317 5.163065 8.177366 3.149565 43 H 7.617152 1.079287 9.813012 2.940814 8.493920 44 H 3.135119 8.509983 6.189964 8.513110 1.080679 45 H 9.031689 2.727611 11.339834 2.159959 9.481525 46 H 7.302344 4.030905 8.852354 2.142500 6.975277 47 H 10.748528 5.065559 13.191728 3.402125 10.819528 48 H 9.362584 5.889200 11.143595 3.402376 8.723591 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518856 8.387846 33 H 5.731752 4.917627 6.823745 6.153563 7.008312 34 H 7.067681 6.470527 8.280207 7.775355 8.595829 35 H 6.224296 4.701955 7.166615 5.886426 7.024690 36 H 7.680944 6.375550 8.741113 7.614156 8.715070 37 H 6.504512 5.571592 7.605667 6.821230 7.746803 38 H 6.955606 5.255146 7.803153 6.327467 7.532591 39 H 8.826256 7.037810 9.711301 8.112419 9.396693 40 H 11.132477 10.224388 12.368121 11.554373 12.564769 41 H 11.230631 9.507907 12.165845 10.588788 11.876853 42 H 9.167903 8.470870 10.274656 9.656054 10.499802 43 H 2.913647 4.308263 4.247042 5.307083 5.284612 44 H 9.651614 8.133057 10.353569 8.948753 10.033891 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327252 3.265165 0.000000 34 H 9.959616 2.608902 1.777350 0.000000 35 H 8.271474 3.056879 4.254523 4.738787 0.000000 36 H 9.999298 2.498745 4.718843 4.533598 1.773681 37 H 9.061971 2.475385 4.855800 4.874969 1.772259 38 H 8.700247 4.038326 2.603663 3.470057 3.477680 39 H 10.548645 4.311490 4.531880 4.585640 3.549694 40 H 13.927011 4.477939 6.132911 4.635490 6.447299 41 H 13.026650 5.789059 6.596796 6.113127 5.568042 42 H 11.771185 4.910170 3.575963 2.545159 6.840905 43 H 6.623872 5.149572 4.681491 5.390040 5.915651 44 H 11.009812 6.969149 4.770591 5.190582 7.126345 45 H 4.580013 6.836096 5.939883 7.091050 6.682279 46 H 4.595034 5.574944 4.423391 5.960540 3.854222 47 H 2.673218 8.949867 7.714364 9.121507 8.182258 48 H 2.673265 8.047481 6.637794 8.294712 6.107490 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163257 4.707228 2.416142 0.000000 40 H 4.955248 6.143331 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770826 2.497654 4.292754 42 H 6.428784 7.184707 4.526898 5.369518 4.672750 43 H 6.811774 5.584837 6.680572 8.355618 9.334172 44 H 7.266025 8.341989 3.683773 4.666420 7.111651 45 H 7.984730 6.706441 7.484878 9.329380 11.167901 46 H 5.552111 4.969916 4.337137 6.019862 9.470251 47 H 9.723147 8.514012 8.835221 10.768343 13.269619 48 H 7.863734 7.240208 6.406057 8.085250 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484359 7.601753 0.000000 44 H 5.792655 4.165204 9.321253 0.000000 45 H 11.664992 9.218053 2.253668 10.135859 0.000000 46 H 8.490706 7.914080 4.778583 7.370145 4.288527 47 H 13.215803 11.090438 4.696740 11.287893 2.452412 48 H 10.533795 10.054202 6.327494 8.902305 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994749786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000613 -0.000003157 -0.000002022 2 9 0.000000382 -0.000002165 -0.000000217 3 9 -0.000000241 0.000001319 0.000000344 4 8 -0.000000335 0.000001417 0.000000535 5 7 0.000000125 -0.000000919 0.000002848 6 7 -0.000000010 -0.000000541 -0.000001327 7 7 -0.000000130 0.000000342 0.000003718 8 7 0.000000000 -0.000000891 0.000005109 9 7 -0.000000443 0.000002163 -0.000000641 10 6 -0.000000026 0.000000120 0.000000303 11 6 0.000000093 -0.000000444 -0.000001479 12 6 0.000000138 -0.000001104 0.000001238 13 6 -0.000000099 0.000000386 0.000000230 14 6 -0.000000097 0.000000987 -0.000002708 15 6 0.000000275 -0.000000652 -0.000001728 16 6 0.000000187 -0.000000673 -0.000000303 17 6 -0.000000457 0.000001890 0.000000534 18 6 0.000000284 -0.000001157 -0.000001516 19 6 -0.000000014 -0.000000453 -0.000000064 20 6 -0.000000370 0.000002206 0.000000603 21 6 0.000000269 -0.000001775 0.000003758 22 6 0.000000627 -0.000002455 -0.000001923 23 6 -0.000000194 0.000000992 0.000000431 24 6 0.000000137 -0.000000468 -0.000001401 25 6 -0.000000302 0.000000280 0.000005056 26 6 0.000000327 -0.000001235 -0.000001732 27 6 -0.000000188 0.000001110 -0.000001026 28 6 0.000000110 -0.000000616 -0.000001385 29 6 -0.000000393 0.000001682 -0.000000627 30 6 -0.000000131 0.000000938 -0.000001100 31 6 -0.000000185 0.000001669 -0.000000785 32 1 0.000000399 -0.000001304 -0.000001903 33 1 0.000000162 -0.000001321 0.000001372 34 1 0.000000405 -0.000002279 0.000000954 35 1 -0.000000298 0.000001914 -0.000002268 36 1 -0.000000174 0.000001475 -0.000002578 37 1 -0.000000013 0.000000648 -0.000003819 38 1 -0.000000305 0.000001476 0.000001690 39 1 -0.000000492 0.000002778 0.000000806 40 1 0.000000302 -0.000001376 -0.000000220 41 1 -0.000000691 0.000003327 0.000000858 42 1 0.000000350 -0.000002742 0.000003531 43 1 0.000000774 -0.000003538 -0.000002172 44 1 -0.000000417 0.000001185 0.000005840 45 1 0.000000518 -0.000002398 -0.000002110 46 1 -0.000000243 0.000001658 -0.000000620 47 1 0.000000307 -0.000001196 -0.000001754 48 1 -0.000000538 0.000002898 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000059 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -1.86D-11 DEPred=-2.30D-11 R= 8.10D-01 Trust test= 8.10D-01 RLast= 6.11D-05 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00063 0.00283 0.00300 0.00383 0.00528 Eigenvalues --- 0.00645 0.01010 0.01293 0.01386 0.01536 Eigenvalues --- 0.01813 0.01833 0.01948 0.02101 0.02119 Eigenvalues --- 0.02172 0.02175 0.02194 0.02207 0.02210 Eigenvalues --- 0.02220 0.02230 0.02237 0.02241 0.02267 Eigenvalues --- 0.02277 0.02303 0.02311 0.02324 0.02480 Eigenvalues --- 0.02525 0.02562 0.02698 0.02961 0.03919 Eigenvalues --- 0.04835 0.04946 0.05515 0.05592 0.05688 Eigenvalues --- 0.05850 0.05969 0.06705 0.06750 0.07310 Eigenvalues --- 0.07512 0.08188 0.08615 0.09350 0.12576 Eigenvalues --- 0.14742 0.15377 0.15832 0.15959 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16032 0.16097 0.16201 0.16616 0.16925 Eigenvalues --- 0.17919 0.19128 0.20201 0.22048 0.22202 Eigenvalues --- 0.22809 0.22921 0.23261 0.23941 0.24141 Eigenvalues --- 0.24203 0.24622 0.24828 0.24895 0.25006 Eigenvalues --- 0.25095 0.25796 0.25910 0.26643 0.27564 Eigenvalues --- 0.27639 0.28648 0.29382 0.30791 0.31743 Eigenvalues --- 0.32426 0.33029 0.34190 0.34579 0.34701 Eigenvalues --- 0.34761 0.34800 0.34963 0.35099 0.35223 Eigenvalues --- 0.35484 0.35522 0.35552 0.35602 0.35629 Eigenvalues --- 0.35717 0.35758 0.35917 0.36055 0.36278 Eigenvalues --- 0.36505 0.40479 0.42167 0.42592 0.42895 Eigenvalues --- 0.43293 0.44044 0.45330 0.46057 0.46361 Eigenvalues --- 0.46972 0.47143 0.47721 0.47888 0.48127 Eigenvalues --- 0.48750 0.49160 0.50045 0.51542 0.52257 Eigenvalues --- 0.52918 0.53968 0.55616 0.56285 0.61642 Eigenvalues --- 0.65164 0.67248 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.79848457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38426 0.61574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 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-0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13736 0.00000 0.00000 -0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 -0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 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 0.000014 0.000004 NO Predicted change in Energy=-1.299071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742088 2.564954 2 9 0 -3.544092 -1.096319 1.742063 3 9 0 -7.012065 -1.095455 -1.396305 4 8 0 -0.865233 0.259272 -1.277709 5 7 0 -2.115871 2.041381 0.698018 6 7 0 1.541443 -1.027590 0.241452 7 7 0 -1.825209 2.732967 -0.428544 8 7 0 -3.466573 3.760628 0.715367 9 7 0 8.631467 0.989063 -1.646314 10 6 0 -1.554564 -0.222009 -0.147396 11 6 0 -0.891109 -1.573625 0.259082 12 6 0 -1.418864 0.803648 1.001177 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807396 -2.533718 -0.931451 15 6 0 0.474803 -1.398868 0.874055 16 6 0 -3.958745 -0.882449 0.470405 17 6 0 -3.520400 -0.262410 -1.771218 18 6 0 2.647327 -0.984037 1.066487 19 6 0 -5.295153 -1.103962 0.198064 20 6 0 -4.854918 -0.471502 -2.097407 21 6 0 -3.096828 2.668741 1.361338 22 6 0 2.403780 -1.338316 2.362187 23 6 0 -5.719129 -0.888639 -1.101627 24 6 0 3.943463 -0.568810 0.499212 25 6 0 -2.662898 3.751180 -0.373851 26 6 0 5.124081 -0.627864 1.248172 27 6 0 4.002229 -0.102825 -0.818211 28 6 0 6.330480 -0.227827 0.702100 29 6 0 5.204173 0.298850 -1.375160 30 6 0 6.375558 0.238890 -0.615458 31 6 0 7.623710 0.653819 -1.186138 32 1 0 -1.536249 -2.013694 1.023179 33 1 0 -0.361591 1.030401 1.145501 34 1 0 -1.833005 0.414634 1.929557 35 1 0 -0.149581 -2.126534 -1.698756 36 1 0 -1.795150 -2.698587 -1.365884 37 1 0 -0.410388 -3.497911 -0.606873 38 1 0 -1.056860 1.213267 -1.356943 39 1 0 -2.821395 0.056174 -2.533926 40 1 0 -5.975928 -1.431729 0.973051 41 1 0 -5.224422 -0.316784 -3.103697 42 1 0 -3.499202 2.303501 2.295340 43 1 0 3.089954 -1.379104 3.194270 44 1 0 -2.689079 4.508827 -1.144015 45 1 0 5.108138 -0.995780 2.267446 46 1 0 3.089275 -0.059058 -1.398371 47 1 0 7.239643 -0.277966 1.289820 48 1 0 5.240090 0.660224 -2.396370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623207 4.258278 6.295466 0.000000 5 N 5.099204 3.602083 6.180505 2.939984 0.000000 6 N 2.557090 5.302756 8.709153 3.123452 4.796142 7 N 5.967294 4.725413 6.518961 2.786001 1.353484 8 N 7.173810 4.964882 6.372693 4.795708 2.186438 9 N 9.345743 12.809144 15.783783 9.531829 11.050273 10 C 3.869020 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076585 6.358857 2.392051 3.842001 12 C 3.690732 2.945400 6.374826 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086967 6.386126 2.814966 5.029791 15 C 1.746878 4.122681 7.829418 3.029061 4.310208 16 C 5.222991 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610970 3.609189 2.750566 3.657496 18 C 2.535244 6.229180 9.969032 4.402175 5.654819 19 C 6.521438 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650953 21 C 5.973849 3.810600 6.091210 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146608 5.883796 23 C 7.483050 3.586152 1.342122 4.990892 4.980683 24 C 3.981810 7.608313 11.130765 5.192949 6.600617 25 C 7.102594 5.362074 6.591701 4.030134 2.090827 26 C 4.703768 8.694861 12.429720 6.560409 7.735919 27 C 4.972218 8.030504 11.074032 4.902493 6.657907 28 C 6.076778 9.967095 13.534386 7.478984 8.745866 29 C 6.288668 9.391258 12.295569 6.070318 7.804968 30 C 6.760816 10.283003 13.476596 7.271041 8.779440 31 C 8.190626 11.677207 14.741440 8.498600 10.016727 32 H 2.769235 2.321596 6.056536 3.303138 4.109176 33 H 3.306471 3.873905 7.430265 2.592342 2.073601 34 H 3.422981 2.290404 6.337538 3.353696 2.059856 35 H 4.374093 4.941992 6.946099 2.526165 5.194453 36 H 4.778496 3.909654 5.457761 3.101846 5.179753 37 H 3.805954 4.594044 7.069450 3.843608 5.940973 38 H 5.231917 4.596123 6.387191 0.976271 2.455635 39 H 6.478654 4.487161 4.492454 2.333646 3.858014 40 H 6.916775 2.572489 2.607778 5.834776 5.199824 41 H 8.356734 5.187732 2.591753 4.761155 5.447666 42 H 5.871820 3.444838 6.125467 4.887059 2.129260 43 H 2.452043 6.797018 11.099758 6.190830 6.710559 44 H 8.040147 6.362245 7.082361 4.626339 3.132084 45 H 4.433535 8.668750 12.662240 7.058643 7.992106 46 H 4.901232 7.412139 10.154369 3.969135 5.991681 47 H 6.775763 10.824194 14.525658 8.518793 9.656875 48 H 7.110883 9.867823 12.417643 6.219898 8.098951 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944916 2.249154 0.000000 9 N 7.609139 10.670813 12.634147 0.000000 10 C 3.222642 2.980634 4.501282 10.366710 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562868 2.435465 3.608121 10.394842 1.545835 13 C 4.666823 3.413788 4.407094 11.812873 1.534895 14 C 3.026742 5.387656 7.028657 10.100155 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506864 4.293172 4.675512 12.903352 2.568647 17 C 5.500781 3.694419 4.729782 12.216778 2.550087 18 C 1.380420 6.004567 7.746929 6.860200 4.439604 19 C 6.837160 5.211063 5.222600 14.203283 3.858651 20 C 6.833223 4.715174 5.267839 13.572742 3.841501 21 C 6.035774 2.196547 1.321441 12.223755 3.607117 22 C 2.310345 6.499837 7.948100 7.763302 4.817949 23 C 7.385057 5.360194 5.476418 14.483164 4.324182 24 C 2.458987 6.711188 8.584835 5.385874 5.546771 25 C 6.394664 1.319648 1.353654 11.696629 4.131091 26 C 3.742801 7.899317 9.661371 4.826413 6.834956 27 C 2.834351 6.492503 8.547581 4.827817 5.598406 28 C 4.877161 8.749853 10.577817 3.505767 7.930675 29 C 4.217638 7.498882 9.567448 3.506602 6.889066 30 C 5.070201 8.573677 10.537613 2.591244 7.957283 31 C 6.469863 9.704581 11.673147 1.157465 9.278296 32 H 3.325009 4.972102 6.096204 10.932757 2.140261 33 H 2.945194 2.741994 4.156931 9.416530 2.159467 34 H 4.039382 3.306868 3.916438 11.073481 2.190109 35 H 2.798508 5.294896 7.175591 9.317537 2.829825 36 H 4.063079 5.511922 6.989043 11.063080 2.770565 37 H 3.260642 6.391976 7.985923 10.147340 3.500255 38 H 3.785167 1.939529 4.073111 9.695241 1.941837 39 H 5.283146 3.548273 4.969622 11.525025 2.716206 40 H 7.563691 6.044637 5.772681 15.036532 4.718822 41 H 7.581042 5.292643 5.856669 13.993386 4.713444 42 H 6.381436 3.225870 2.149558 12.822539 4.015816 43 H 3.352698 7.361572 8.691943 7.729672 5.837564 44 H 7.104137 2.100440 2.149791 11.865741 4.966003 45 H 4.102070 8.321251 9.927640 5.627696 7.128940 46 H 2.454152 5.734818 7.876360 5.645876 4.812145 47 H 5.842131 9.705155 11.457020 3.487609 8.911049 48 H 4.846320 7.621487 9.751995 3.488862 7.211349 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076672 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442296 5.911484 4.281165 2.220129 19 C 4.429437 4.394267 2.446961 4.843550 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906917 2.534532 3.630149 6.128944 5.435019 22 C 3.915956 4.588351 6.198475 4.752756 2.437038 23 C 5.062658 5.077193 2.789307 5.182698 6.521383 24 C 4.943723 5.557891 7.046799 5.336507 3.586238 25 C 5.647423 3.482279 4.228028 6.576758 6.158362 26 C 6.168895 6.702266 8.340921 6.600413 4.727599 27 C 5.221931 5.789656 7.053489 5.390227 4.121434 28 C 7.359265 7.823409 9.441739 7.676906 5.974099 29 C 6.582505 7.054532 8.321398 6.660276 5.505284 30 C 7.540191 7.980318 9.436514 7.705974 6.302365 31 C 8.919210 9.304566 10.739040 9.017139 7.717823 32 H 1.092570 2.819872 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583521 34 H 2.762395 1.088455 2.830494 4.234385 3.119110 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173326 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779309 3.761196 39 H 3.766052 3.875921 2.128356 3.651255 4.959477 40 H 5.136659 5.075877 3.422148 5.617404 6.451574 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097117 2.872668 3.943431 6.407549 5.614294 43 H 4.949952 5.468410 7.200699 5.791722 3.496113 44 H 6.495969 4.465831 5.024068 7.292692 6.998830 45 H 6.352825 6.887898 8.610008 6.898676 4.855081 46 H 4.569959 5.179326 6.204814 4.639612 3.714091 47 H 8.297607 8.730575 10.426649 8.647386 6.869668 48 H 7.045077 7.477002 8.566713 6.994236 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781372 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310912 6.813593 4.518753 4.991485 22 C 6.653449 7.303323 1.365162 8.000745 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807559 1.474511 9.259001 9.174062 25 C 4.884927 4.335533 7.259156 5.552320 5.060300 26 C 9.119620 9.163914 2.508820 10.482835 10.526052 27 C 8.102188 7.584434 2.482817 9.406190 8.956636 28 C 10.312632 10.156689 3.777598 11.669491 11.532986 29 C 9.421287 8.751574 3.760971 10.708818 10.114366 30 C 10.451523 9.975824 4.268981 11.775847 11.350085 31 C 11.800743 11.197008 5.702743 13.111172 12.562362 32 H 2.730158 3.848702 4.308640 3.954465 4.809364 33 H 4.129681 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123279 4.772268 4.158205 5.112107 35 H 4.556615 3.852614 4.095676 5.578575 5.003824 36 H 3.369192 3.012597 5.347122 4.151961 3.854505 37 H 4.537841 4.636414 4.297594 5.499076 5.579846 38 H 4.018976 2.901426 4.941879 5.074517 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700250 4.808455 7.077980 4.385751 5.369808 43 H 7.572996 8.342653 2.208950 8.908590 9.588878 44 H 5.769252 4.883563 7.970891 6.332157 5.513937 45 H 9.243948 9.555119 2.738253 10.607663 10.889871 46 H 7.337908 6.623306 2.669537 8.598783 7.985548 47 H 11.244587 11.186989 4.651643 12.609334 12.561416 48 H 9.757910 8.831096 4.627893 10.992488 10.162647 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059408 8.842051 0.000000 24 C 7.796839 2.536422 9.799523 0.000000 25 C 2.090658 7.685057 5.603402 7.941572 0.000000 26 C 8.857977 3.024204 11.097961 1.399388 9.079870 27 C 7.926451 3.767812 9.757183 1.398642 7.711986 28 C 9.884273 4.405457 12.201769 2.419770 9.892979 29 C 9.056016 4.948765 10.991063 2.419813 8.649394 30 C 9.976873 5.208548 12.156855 2.794630 9.699910 31 C 11.201763 6.618676 13.431964 4.228410 10.773475 32 H 4.947218 4.215793 4.824628 5.691174 6.037782 33 H 3.195664 3.839065 6.118456 4.637742 3.873898 34 H 2.645964 4.605469 5.097897 6.031635 4.138473 35 H 6.406646 4.861296 5.736620 4.900058 6.528373 36 H 6.159571 5.777531 4.329359 6.398922 6.583054 37 H 7.008453 4.625875 5.935975 5.362749 7.594565 38 H 3.697151 5.684940 5.120541 5.623553 3.160194 39 H 4.698345 7.295135 3.367642 7.440016 4.283002 40 H 5.025320 8.494582 2.159903 9.968122 6.297051 41 H 5.777244 9.439750 2.140102 9.853658 5.528272 42 H 1.080585 6.936317 5.163063 8.177377 3.149565 43 H 7.617150 1.079287 9.813013 2.940815 8.493916 44 H 3.135119 8.509980 6.189963 8.513120 1.080679 45 H 9.031678 2.727610 11.339834 2.159959 9.481513 46 H 7.302381 4.030906 8.852358 2.142500 6.975318 47 H 10.748527 5.065558 13.191728 3.402125 10.819526 48 H 9.362624 5.889201 11.143600 3.402376 8.723636 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073279 7.518855 8.387846 33 H 5.731752 4.917651 6.823750 6.153587 7.008327 34 H 7.067682 6.470545 8.280211 7.775374 8.595842 35 H 6.224300 4.701944 7.166616 5.886415 7.024685 36 H 7.680946 6.375541 8.741114 7.614147 8.715066 37 H 6.504515 5.571576 7.605667 6.821214 7.746794 38 H 6.955604 5.255161 7.803154 6.327482 7.532599 39 H 8.826255 7.037813 9.711300 8.112421 9.396694 40 H 11.132479 10.224393 12.368123 11.554378 12.564773 41 H 11.230630 9.507908 12.165844 10.588789 11.876853 42 H 9.167904 8.470895 10.274662 9.656083 10.499821 43 H 2.913645 4.308264 4.247041 5.307084 5.284612 44 H 9.651613 8.133086 10.353574 8.948786 10.033912 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265164 0.000000 34 H 9.959630 2.608900 1.777350 0.000000 35 H 8.271469 3.056879 4.254525 4.738787 0.000000 36 H 9.999293 2.498745 4.718844 4.533597 1.773681 37 H 9.061961 2.475385 4.855801 4.874969 1.772259 38 H 8.700256 4.038326 2.603664 3.470058 3.477681 39 H 10.548646 4.311491 4.531880 4.585640 3.549693 40 H 13.927015 4.477940 6.132911 4.635490 6.447296 41 H 13.026650 5.789061 6.596795 6.113127 5.568040 42 H 11.771207 4.910169 3.575964 2.545158 6.840905 43 H 6.623873 5.149572 4.681489 5.390039 5.915652 44 H 11.009836 6.969149 4.770591 5.190581 7.126346 45 H 4.580013 6.836097 5.939874 7.091043 6.682288 46 H 4.595034 5.574942 4.423425 5.960565 3.854203 47 H 2.673218 8.949867 7.714364 9.121507 8.182262 48 H 2.673265 8.047479 6.637824 8.294735 6.107474 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163259 4.707229 2.416141 0.000000 40 H 4.955244 6.143329 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770825 2.497654 4.292754 42 H 6.428782 7.184705 4.526899 5.369517 4.672747 43 H 6.811775 5.584840 6.680569 8.355616 9.334174 44 H 7.266027 8.341991 3.683774 4.666420 7.111650 45 H 7.984737 6.706452 7.484871 9.329377 11.167901 46 H 5.552097 4.969891 4.337162 6.019867 9.470258 47 H 9.723150 8.514016 8.835219 10.768341 13.269620 48 H 7.863721 7.240186 6.406079 8.085255 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484358 7.601752 0.000000 44 H 5.792654 4.165204 9.321249 0.000000 45 H 11.664991 9.218044 2.253665 10.135845 0.000000 46 H 8.490708 7.914115 4.778585 7.370187 4.288527 47 H 13.215801 11.090439 4.696738 11.287890 2.452412 48 H 10.533797 10.054239 6.327496 8.902352 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992313094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2523 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000647 -0.000003344 -0.000002110 2 9 0.000000376 -0.000002149 -0.000000355 3 9 -0.000000240 0.000001315 0.000000356 4 8 -0.000000336 0.000001375 0.000000498 5 7 0.000000127 -0.000001084 0.000002993 6 7 0.000000056 -0.000000458 -0.000001407 7 7 -0.000000124 0.000000407 0.000003495 8 7 0.000000124 -0.000000955 0.000005126 9 7 -0.000000328 0.000002232 -0.000000672 10 6 0.000000008 0.000000137 0.000000301 11 6 0.000000140 -0.000000427 -0.000001447 12 6 0.000000185 -0.000001182 0.000001281 13 6 -0.000000085 0.000000426 0.000000176 14 6 -0.000000076 0.000000995 -0.000002701 15 6 0.000000229 -0.000000595 -0.000001562 16 6 0.000000145 -0.000000732 0.000000023 17 6 -0.000000497 0.000001868 0.000000432 18 6 0.000000267 -0.000001343 -0.000001611 19 6 0.000000025 -0.000000434 -0.000000044 20 6 -0.000000369 0.000002197 0.000000630 21 6 0.000000139 -0.000001574 0.000003744 22 6 0.000000529 -0.000002307 -0.000001861 23 6 -0.000000190 0.000001037 0.000000322 24 6 0.000000161 -0.000000489 -0.000001388 25 6 -0.000000423 0.000000330 0.000005109 26 6 0.000000405 -0.000001286 -0.000001720 27 6 -0.000000167 0.000001172 -0.000001047 28 6 0.000000127 -0.000000650 -0.000001532 29 6 -0.000000257 0.000001786 -0.000000564 30 6 -0.000000051 0.000000989 -0.000001122 31 6 -0.000000530 0.000001529 -0.000000665 32 1 0.000000359 -0.000001286 -0.000001901 33 1 0.000000190 -0.000001316 0.000001366 34 1 0.000000397 -0.000002303 0.000000965 35 1 -0.000000289 0.000001914 -0.000002284 36 1 -0.000000183 0.000001485 -0.000002575 37 1 -0.000000018 0.000000667 -0.000003809 38 1 -0.000000314 0.000001506 0.000001742 39 1 -0.000000492 0.000002757 0.000000802 40 1 0.000000286 -0.000001362 -0.000000219 41 1 -0.000000680 0.000003318 0.000000868 42 1 0.000000406 -0.000002753 0.000003488 43 1 0.000000771 -0.000003524 -0.000002149 44 1 -0.000000408 0.000001159 0.000005836 45 1 0.000000525 -0.000002473 -0.000002151 46 1 -0.000000281 0.000001730 -0.000000601 47 1 0.000000287 -0.000001276 -0.000001785 48 1 -0.000000572 0.000002971 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000084 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= 5.59D-11 DEPred=-1.30D-11 R=-4.31D+00 Trust test=-4.31D+00 RLast= 3.59D-05 DXMaxT set to 8.54D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00124 0.00278 0.00324 0.00427 0.00531 Eigenvalues --- 0.00798 0.01020 0.01241 0.01453 0.01525 Eigenvalues --- 0.01822 0.01824 0.01948 0.02095 0.02120 Eigenvalues --- 0.02172 0.02176 0.02191 0.02209 0.02216 Eigenvalues --- 0.02223 0.02230 0.02237 0.02251 0.02266 Eigenvalues --- 0.02273 0.02302 0.02311 0.02324 0.02446 Eigenvalues --- 0.02501 0.02532 0.02626 0.02979 0.03916 Eigenvalues --- 0.04775 0.04906 0.05496 0.05576 0.05683 Eigenvalues --- 0.05717 0.05890 0.06486 0.06676 0.07286 Eigenvalues --- 0.07504 0.08064 0.08568 0.09330 0.12365 Eigenvalues --- 0.14347 0.14628 0.15394 0.15954 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16036 0.16087 0.16135 0.16612 0.16884 Eigenvalues --- 0.17754 0.18872 0.20170 0.21704 0.22021 Eigenvalues --- 0.22569 0.22786 0.23157 0.23778 0.24000 Eigenvalues --- 0.24141 0.24588 0.24778 0.24904 0.24986 Eigenvalues --- 0.25070 0.25778 0.25893 0.26557 0.27286 Eigenvalues --- 0.27732 0.28547 0.29384 0.30389 0.31696 Eigenvalues --- 0.32028 0.32432 0.33776 0.34572 0.34697 Eigenvalues --- 0.34770 0.34784 0.34945 0.35077 0.35178 Eigenvalues --- 0.35450 0.35521 0.35545 0.35564 0.35624 Eigenvalues --- 0.35714 0.35752 0.35809 0.36011 0.36177 Eigenvalues --- 0.36441 0.40392 0.41745 0.42204 0.42802 Eigenvalues --- 0.43231 0.43768 0.45471 0.46185 0.46283 Eigenvalues --- 0.46916 0.47128 0.47731 0.47752 0.48115 Eigenvalues --- 0.48677 0.49095 0.49997 0.50757 0.51901 Eigenvalues --- 0.52833 0.53514 0.55189 0.56310 0.61573 Eigenvalues --- 0.65013 0.66598 1.29503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.69475942D-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: 0.35460 0.64540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 0.00000 1.85476 A18 1.91779 -0.00000 -0.00000 0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 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1.92802 A55 2.14382 0.00000 -0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 -0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 -0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 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0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.749586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742100 2.564953 2 9 0 -3.544095 -1.096317 1.742066 3 9 0 -7.012067 -1.095451 -1.396302 4 8 0 -0.865234 0.259266 -1.277710 5 7 0 -2.115868 2.041381 0.698014 6 7 0 1.541442 -1.027595 0.241453 7 7 0 -1.825205 2.732965 -0.428550 8 7 0 -3.466565 3.760633 0.715359 9 7 0 8.631462 0.989078 -1.646310 10 6 0 -1.554564 -0.222012 -0.147395 11 6 0 -0.891109 -1.573628 0.259084 12 6 0 -1.418863 0.803648 1.001175 13 6 0 -3.034125 -0.459187 -0.479891 14 6 0 -0.807397 -2.533721 -0.931449 15 6 0 0.474803 -1.398871 0.874056 16 6 0 -3.958747 -0.882449 0.470408 17 6 0 -3.520401 -0.262413 -1.771217 18 6 0 2.647327 -0.984042 1.066487 19 6 0 -5.295155 -1.103960 0.198067 20 6 0 -4.854919 -0.471504 -2.097405 21 6 0 -3.096823 2.668746 1.361332 22 6 0 2.403781 -1.338319 2.362188 23 6 0 -5.719130 -0.888637 -1.101624 24 6 0 3.943462 -0.568812 0.499212 25 6 0 -2.662891 3.751180 -0.373860 26 6 0 5.124082 -0.627874 1.248169 27 6 0 4.002226 -0.102816 -0.818207 28 6 0 6.330480 -0.227833 0.702098 29 6 0 5.204169 0.298864 -1.375155 30 6 0 6.375555 0.238897 -0.615456 31 6 0 7.623706 0.653830 -1.186134 32 1 0 -1.536249 -2.013697 1.023181 33 1 0 -0.361590 1.030399 1.145499 34 1 0 -1.833004 0.414636 1.929556 35 1 0 -0.149582 -2.126538 -1.698754 36 1 0 -1.795152 -2.698589 -1.365882 37 1 0 -0.410391 -3.497914 -0.606872 38 1 0 -1.056860 1.213262 -1.356945 39 1 0 -2.821395 0.056169 -2.533925 40 1 0 -5.975930 -1.431724 0.973055 41 1 0 -5.224423 -0.316786 -3.103695 42 1 0 -3.499198 2.303509 2.295335 43 1 0 3.089955 -1.379105 3.194270 44 1 0 -2.689069 4.508826 -1.144025 45 1 0 5.108140 -0.995799 2.267440 46 1 0 3.089271 -0.059043 -1.398365 47 1 0 7.239644 -0.277978 1.289815 48 1 0 5.240084 0.660247 -2.396362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623211 4.258279 6.295464 0.000000 5 N 5.099214 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302759 8.709154 3.123453 4.796142 7 N 5.967302 4.725416 6.518961 2.786001 1.353484 8 N 7.173821 4.964887 6.372695 4.795708 2.186438 9 N 9.345743 12.809143 15.783782 9.531828 11.050262 10 C 3.869024 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076587 6.358858 2.392051 3.842003 12 C 3.690741 2.945402 6.374826 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420077 2.912644 14 C 3.907784 4.086970 6.386128 2.814964 5.029792 15 C 1.746878 4.122683 7.829419 3.029062 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463638 17 C 6.261882 3.610971 3.609189 2.750565 3.657496 18 C 2.535244 6.229182 9.969033 4.402177 5.654819 19 C 6.521442 2.334567 2.343047 4.864206 4.500109 20 C 7.398973 4.104898 2.352476 4.138056 4.650952 21 C 5.973860 3.810605 6.091211 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146610 5.883797 23 C 7.483053 3.586151 1.342122 4.990891 4.980683 24 C 3.981810 7.608314 11.130765 5.192950 6.600614 25 C 7.102604 5.362078 6.591703 4.030133 2.090827 26 C 4.703768 8.694863 12.429721 6.560411 7.735920 27 C 4.972218 8.030504 11.074031 4.902490 6.657895 28 C 6.076777 9.967097 13.534386 7.478985 8.745864 29 C 6.288668 9.391257 12.295568 6.070315 7.804955 30 C 6.760816 10.283003 13.476596 7.271041 8.779432 31 C 8.190626 11.677206 14.741439 8.498599 10.016717 32 H 2.769234 2.321600 6.056538 3.303139 4.109179 33 H 3.306481 3.873906 7.430265 2.592344 2.073600 34 H 3.422992 2.290406 6.337537 3.353696 2.059856 35 H 4.374090 4.941995 6.946101 2.526163 5.194451 36 H 4.778494 3.909656 5.457763 3.101843 5.179753 37 H 3.805949 4.594048 7.069452 3.843607 5.940974 38 H 5.231922 4.596124 6.387190 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333643 3.858013 40 H 6.916779 2.572489 2.607778 5.834775 5.199826 41 H 8.356736 5.187732 2.591753 4.761153 5.447665 42 H 5.871832 3.444843 6.125468 4.887059 2.129260 43 H 2.452043 6.797020 11.099759 6.190831 6.710560 44 H 8.040156 6.362249 7.082363 4.626338 3.132084 45 H 4.433534 8.668754 12.662241 7.058646 7.992112 46 H 4.901232 7.412137 10.154367 3.969130 5.991665 47 H 6.775762 10.824196 14.525658 8.518795 9.656876 48 H 7.110883 9.867821 12.417641 6.219894 8.098933 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670799 12.634130 0.000000 10 C 3.222643 2.980635 4.501283 10.366707 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562869 2.435466 3.608121 10.394835 1.545835 13 C 4.666823 3.413789 4.407097 11.812871 1.534895 14 C 3.026741 5.387654 7.028659 10.100159 2.552841 15 C 1.294509 4.904986 6.494617 8.864854 2.558650 16 C 5.506866 4.293174 4.675516 12.903351 2.568647 17 C 5.500782 3.694419 4.729784 12.216775 2.550086 18 C 1.380420 6.004566 7.746928 6.860200 4.439605 19 C 6.837162 5.211065 5.222604 14.203281 3.858652 20 C 6.833223 4.715174 5.267841 13.572740 3.841501 21 C 6.035774 2.196546 1.321441 12.223742 3.607118 22 C 2.310345 6.499837 7.948101 7.763301 4.817950 23 C 7.385058 5.360195 5.476421 14.483162 4.324182 24 C 2.458987 6.711184 8.584830 5.385874 5.546770 25 C 6.394663 1.319648 1.353654 11.696612 4.131093 26 C 3.742801 7.899317 9.661371 4.826413 6.834957 27 C 2.834352 6.492490 8.547566 4.827817 5.598403 28 C 4.877161 8.749850 10.577813 3.505768 7.930675 29 C 4.217639 7.498866 9.567430 3.506602 6.889063 30 C 5.070201 8.573667 10.537600 2.591244 7.957281 31 C 6.469863 9.704569 11.673132 1.157465 9.278294 32 H 3.325008 4.972104 6.096209 10.932758 2.140262 33 H 2.945194 2.741993 4.156930 9.416522 2.159467 34 H 4.039383 3.306868 3.916438 11.073476 2.190109 35 H 2.798508 5.294894 7.175591 9.317540 2.829825 36 H 4.063079 5.511921 6.989044 11.063083 2.770564 37 H 3.260642 6.391976 7.985925 10.147347 3.500255 38 H 3.785167 1.939528 4.073110 9.695235 1.941837 39 H 5.283145 3.548272 4.969622 11.525021 2.716205 40 H 7.563693 6.044638 5.772685 15.036531 4.718822 41 H 7.581042 5.292642 5.856670 13.993384 4.713444 42 H 6.381437 3.225870 2.149558 12.822527 4.015817 43 H 3.352698 7.361572 8.691942 7.729671 5.837564 44 H 7.104135 2.100440 2.149791 11.865722 4.966005 45 H 4.102069 8.321257 9.927647 5.627697 7.128942 46 H 2.454153 5.734799 7.876340 5.645876 4.812140 47 H 5.842131 9.705155 11.457019 3.487609 8.911050 48 H 4.846321 7.621466 9.751970 3.488861 7.211344 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151632 3.094454 1.391813 3.823991 4.481739 17 C 3.571355 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442296 5.911484 4.281165 2.220129 19 C 4.429439 4.394268 2.446961 4.843552 5.816902 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630151 6.128946 5.435021 22 C 3.915956 4.588352 6.198475 4.752756 2.437039 23 C 5.062660 5.077193 2.789307 5.182700 6.521384 24 C 4.943723 5.557890 7.046799 5.336508 3.586238 25 C 5.647425 3.482279 4.228030 6.576758 6.158363 26 C 6.168895 6.702267 8.340922 6.600411 4.727599 27 C 5.221932 5.789648 7.053487 5.390232 4.121435 28 C 7.359265 7.823408 9.441739 7.676906 5.974099 29 C 6.582506 7.054523 8.321395 6.660281 5.505285 30 C 7.540191 7.980313 9.436513 7.705976 6.302365 31 C 8.919210 9.304559 10.739038 9.017142 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583523 34 H 2.762397 1.088455 2.830493 4.234387 3.119113 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164220 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766051 3.875919 2.128356 3.651253 4.959476 40 H 5.136661 5.075878 3.422148 5.617407 6.451576 41 H 5.627214 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943433 6.407552 5.614297 43 H 4.949953 5.468411 7.200699 5.791723 3.496113 44 H 6.495970 4.465832 5.024071 7.292692 6.998830 45 H 6.352824 6.887903 8.610009 6.898672 4.855080 46 H 4.569960 5.179314 6.204811 4.639619 3.714092 47 H 8.297606 8.730577 10.426649 8.647385 6.869668 48 H 7.045078 7.476991 8.566710 6.994243 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781372 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310913 6.813593 4.518756 4.991485 22 C 6.653450 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807558 1.474511 9.259002 9.174061 25 C 4.884930 4.335534 7.259155 5.552323 5.060301 26 C 9.119621 9.163914 2.508820 10.482837 10.526052 27 C 8.102187 7.584432 2.482817 9.406189 8.956634 28 C 10.312633 10.156689 3.777598 11.669492 11.532985 29 C 9.421286 8.751572 3.760971 10.708816 10.114365 30 C 10.451522 9.975823 4.268981 11.775847 11.350084 31 C 11.800742 11.197006 5.702743 13.111172 12.562360 32 H 2.730161 3.848703 4.308639 3.954467 4.809365 33 H 4.129682 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123278 4.772270 4.158206 5.112106 35 H 4.556617 3.852614 4.095675 5.578577 5.003825 36 H 3.369194 3.012596 5.347121 4.151963 3.854505 37 H 4.537843 4.636413 4.297595 5.499079 5.579846 38 H 4.018976 2.901425 4.941879 5.074517 4.220423 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700253 4.808456 7.077981 4.385754 5.369808 43 H 7.572998 8.342653 2.208950 8.908592 9.588879 44 H 5.769256 4.883564 7.970890 6.332160 5.513939 45 H 9.243950 9.555120 2.738253 10.607665 10.889872 46 H 7.337906 6.623302 2.669537 8.598782 7.985546 47 H 11.244588 11.186989 4.651642 12.609336 12.561416 48 H 9.757908 8.831093 4.627893 10.992486 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059409 8.842052 0.000000 24 C 7.796835 2.536422 9.799523 0.000000 25 C 2.090658 7.685057 5.603404 7.941566 0.000000 26 C 8.857978 3.024204 11.097962 1.399388 9.079869 27 C 7.926439 3.767812 9.757182 1.398642 7.711971 28 C 9.884270 4.405457 12.201769 2.419770 9.892974 29 C 9.056002 4.948765 10.991062 2.419813 8.649376 30 C 9.976864 5.208547 12.156854 2.794630 9.699897 31 C 11.201751 6.618676 13.431963 4.228410 10.773460 32 H 4.947223 4.215792 4.824630 5.691174 6.037785 33 H 3.195663 3.839066 6.118456 4.637740 3.873898 34 H 2.645964 4.605472 5.097896 6.031635 4.138473 35 H 6.406645 4.861296 5.736621 4.900059 6.528371 36 H 6.159572 5.777531 4.329360 6.398923 6.583054 37 H 7.008455 4.625876 5.935977 5.362751 7.594565 38 H 3.697149 5.684940 5.120540 5.623551 3.160193 39 H 4.698344 7.295134 3.367642 7.440014 4.283002 40 H 5.025323 8.494584 2.159903 9.968123 6.297055 41 H 5.777243 9.439750 2.140102 9.853657 5.528272 42 H 1.080585 6.936320 5.163064 8.177375 3.149565 43 H 7.617151 1.079287 9.813014 2.940814 8.493916 44 H 3.135119 8.509979 6.189966 8.513114 1.080679 45 H 9.031686 2.727610 11.339835 2.159959 9.481518 46 H 7.302363 4.030905 8.852356 2.142500 6.975297 47 H 10.748528 5.065558 13.191729 3.402125 10.819525 48 H 9.362604 5.889200 11.143597 3.402376 8.723611 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518855 8.387846 33 H 5.731754 4.917642 6.823749 6.153577 7.008321 34 H 7.067684 6.470538 8.280211 7.775367 8.595838 35 H 6.224298 4.701949 7.166616 5.886420 7.024688 36 H 7.680945 6.375545 8.741114 7.614152 8.715068 37 H 6.504513 5.571584 7.605668 6.821222 7.746799 38 H 6.955605 5.255154 7.803153 6.327475 7.532595 39 H 8.826254 7.037810 9.711299 8.112418 9.396691 40 H 11.132480 10.224392 12.368124 11.554377 12.564773 41 H 11.230630 9.507906 12.165844 10.588787 11.876852 42 H 9.167906 8.470885 10.274661 9.656070 10.499813 43 H 2.913646 4.308263 4.247041 5.307083 5.284611 44 H 9.651612 8.133070 10.353568 8.948766 10.033898 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327261 3.265166 0.000000 34 H 9.959625 2.608905 1.777350 0.000000 35 H 8.271472 3.056879 4.254524 4.738788 0.000000 36 H 9.999296 2.498745 4.718844 4.533598 1.773681 37 H 9.061967 2.475384 4.855802 4.874971 1.772259 38 H 8.700251 4.038326 2.603664 3.470057 3.477679 39 H 10.548644 4.311491 4.531879 4.585638 3.549691 40 H 13.927015 4.477943 6.132912 4.635491 6.447298 41 H 13.026648 5.789062 6.596795 6.113126 5.568040 42 H 11.771196 4.910175 3.575964 2.545159 6.840906 43 H 6.623871 5.149572 4.681489 5.390041 5.915653 44 H 11.009819 6.969153 4.770590 5.190582 7.126344 45 H 4.580013 6.836096 5.939880 7.091049 6.682283 46 H 4.595034 5.574943 4.423411 5.960556 3.854211 47 H 2.673218 8.949866 7.714365 9.121509 8.182260 48 H 2.673265 8.047480 6.637811 8.294725 6.107482 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163257 4.707227 2.416139 0.000000 40 H 4.955247 6.143332 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770824 2.497654 4.292754 42 H 6.428784 7.184709 4.526898 5.369516 4.672751 43 H 6.811776 5.584841 6.680569 8.355615 9.334176 44 H 7.266026 8.341990 3.683773 4.666421 7.111653 45 H 7.984733 6.706447 7.484874 9.329377 11.167904 46 H 5.552103 4.969903 4.337151 6.019863 9.470256 47 H 9.723149 8.514015 8.835220 10.768340 13.269622 48 H 7.863728 7.240197 6.406069 8.085251 11.896566 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484358 7.601754 0.000000 44 H 5.792655 4.165204 9.321248 0.000000 45 H 11.664991 9.218052 2.253666 10.135851 0.000000 46 H 8.490706 7.914100 4.778584 7.370165 4.288527 47 H 13.215801 11.090440 4.696738 11.287888 2.452412 48 H 10.533794 10.054221 6.327494 8.902324 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990002156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2312 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 716. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000002504 -0.000001881 2 9 0.000000473 -0.000002139 -0.000000471 3 9 -0.000000223 0.000001302 0.000000361 4 8 -0.000000158 0.000001421 0.000000550 5 7 0.000000009 -0.000000976 0.000002804 6 7 0.000000053 -0.000000035 -0.000001403 7 7 -0.000000009 0.000000437 0.000003468 8 7 -0.000000040 -0.000001102 0.000005131 9 7 -0.000000323 0.000002184 -0.000000662 10 6 -0.000000053 0.000000158 0.000000150 11 6 0.000000133 -0.000000452 -0.000001458 12 6 0.000000169 -0.000001275 0.000001337 13 6 -0.000000138 0.000000398 0.000000340 14 6 -0.000000117 0.000000994 -0.000002702 15 6 0.000000340 -0.000001334 -0.000001705 16 6 0.000000138 -0.000000726 0.000000060 17 6 -0.000000494 0.000001874 0.000000426 18 6 0.000000211 -0.000001032 -0.000001582 19 6 0.000000133 -0.000000460 0.000000007 20 6 -0.000000364 0.000002218 0.000000624 21 6 0.000000135 -0.000001539 0.000003970 22 6 0.000000621 -0.000002934 -0.000002017 23 6 -0.000000271 0.000001022 0.000000259 24 6 0.000000123 -0.000000390 -0.000001368 25 6 -0.000000249 0.000000262 0.000005104 26 6 0.000000348 -0.000001253 -0.000001667 27 6 -0.000000158 0.000001080 -0.000000973 28 6 0.000000171 -0.000000588 -0.000001441 29 6 -0.000000326 0.000001716 -0.000000710 30 6 -0.000000113 0.000000931 -0.000001044 31 6 -0.000000409 0.000001597 -0.000000747 32 1 0.000000253 -0.000001211 -0.000001872 33 1 0.000000232 -0.000001350 0.000001364 34 1 0.000000393 -0.000002329 0.000000982 35 1 -0.000000285 0.000001910 -0.000002297 36 1 -0.000000177 0.000001474 -0.000002585 37 1 -0.000000015 0.000000687 -0.000003790 38 1 -0.000000316 0.000001521 0.000001734 39 1 -0.000000557 0.000002757 0.000000800 40 1 0.000000266 -0.000001375 -0.000000236 41 1 -0.000000675 0.000003327 0.000000865 42 1 0.000000418 -0.000002781 0.000003462 43 1 0.000000761 -0.000003600 -0.000002151 44 1 -0.000000396 0.000001147 0.000005832 45 1 0.000000528 -0.000002394 -0.000002173 46 1 -0.000000282 0.000001681 -0.000000627 47 1 0.000000285 -0.000001214 -0.000001779 48 1 -0.000000545 0.000002894 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001590 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 0.000000058 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -5.64D-11 DEPred=-1.75D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 2.88D-05 DXMaxT set to 8.54D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00249 0.00283 0.00377 0.00527 Eigenvalues --- 0.00644 0.01014 0.01292 0.01418 0.01519 Eigenvalues --- 0.01815 0.01848 0.01954 0.02105 0.02119 Eigenvalues --- 0.02172 0.02177 0.02197 0.02210 0.02216 Eigenvalues --- 0.02224 0.02230 0.02236 0.02248 0.02267 Eigenvalues --- 0.02278 0.02304 0.02312 0.02325 0.02482 Eigenvalues --- 0.02494 0.02532 0.02626 0.02952 0.03924 Eigenvalues --- 0.04832 0.04938 0.05513 0.05592 0.05688 Eigenvalues --- 0.05850 0.05976 0.06685 0.06822 0.07335 Eigenvalues --- 0.07529 0.08189 0.08326 0.09354 0.12562 Eigenvalues --- 0.14717 0.15446 0.15756 0.15964 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16040 0.16087 0.16228 0.16611 0.16926 Eigenvalues --- 0.17921 0.18957 0.20169 0.22002 0.22279 Eigenvalues --- 0.22758 0.23131 0.23258 0.23939 0.24120 Eigenvalues --- 0.24342 0.24578 0.24804 0.24913 0.25008 Eigenvalues --- 0.25112 0.25779 0.25871 0.26710 0.27463 Eigenvalues --- 0.27844 0.28603 0.29427 0.31114 0.31450 Eigenvalues --- 0.32504 0.32863 0.34249 0.34586 0.34681 Eigenvalues --- 0.34718 0.34803 0.34909 0.35096 0.35332 Eigenvalues --- 0.35486 0.35523 0.35548 0.35601 0.35626 Eigenvalues --- 0.35713 0.35778 0.35863 0.36091 0.36184 Eigenvalues --- 0.36644 0.40617 0.42174 0.42637 0.42964 Eigenvalues --- 0.43265 0.44415 0.45387 0.45958 0.46376 Eigenvalues --- 0.46947 0.47119 0.47733 0.47947 0.48139 Eigenvalues --- 0.48717 0.49128 0.50142 0.51702 0.52340 Eigenvalues --- 0.52886 0.53588 0.55778 0.56354 0.61737 Eigenvalues --- 0.64798 0.67138 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.45548955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70269 0.29731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.821568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742078 2.564958 2 9 0 -3.544093 -1.096321 1.742062 3 9 0 -7.012062 -1.095462 -1.396309 4 8 0 -0.865233 0.259276 -1.277706 5 7 0 -2.115877 2.041382 0.698019 6 7 0 1.541444 -1.027588 0.241454 7 7 0 -1.825214 2.732970 -0.428543 8 7 0 -3.466583 3.760627 0.715363 9 7 0 8.631471 0.989051 -1.646318 10 6 0 -1.554565 -0.222007 -0.147393 11 6 0 -0.891107 -1.573622 0.259085 12 6 0 -1.418868 0.803651 1.001179 13 6 0 -3.034124 -0.459184 -0.479892 14 6 0 -0.807393 -2.533714 -0.931448 15 6 0 0.474804 -1.398862 0.874058 16 6 0 -3.958745 -0.882451 0.470404 17 6 0 -3.520399 -0.262410 -1.771218 18 6 0 2.647329 -0.984034 1.066488 19 6 0 -5.295153 -1.103967 0.198062 20 6 0 -4.854916 -0.471505 -2.097408 21 6 0 -3.096838 2.668741 1.361335 22 6 0 2.403781 -1.338307 2.362190 23 6 0 -5.719127 -0.888644 -1.101629 24 6 0 3.943465 -0.568810 0.499212 25 6 0 -2.662906 3.751180 -0.373853 26 6 0 5.124085 -0.627877 1.248167 27 6 0 4.002229 -0.102816 -0.818208 28 6 0 6.330485 -0.227843 0.702094 29 6 0 5.204174 0.298857 -1.375158 30 6 0 6.375561 0.238884 -0.615461 31 6 0 7.623714 0.653809 -1.186141 32 1 0 -1.536247 -2.013692 1.023182 33 1 0 -0.361596 1.030406 1.145505 34 1 0 -1.833010 0.414636 1.929559 35 1 0 -0.149579 -2.126530 -1.698753 36 1 0 -1.795147 -2.698585 -1.365880 37 1 0 -0.410384 -3.497906 -0.606871 38 1 0 -1.056861 1.213271 -1.356939 39 1 0 -2.821394 0.056176 -2.533925 40 1 0 -5.975927 -1.431736 0.973048 41 1 0 -5.224419 -0.316787 -3.103699 42 1 0 -3.499213 2.303500 2.295336 43 1 0 3.089956 -1.379092 3.194273 44 1 0 -2.689086 4.508827 -1.144017 45 1 0 5.108143 -0.995801 2.267439 46 1 0 3.089274 -0.059040 -1.398365 47 1 0 7.239649 -0.277992 1.289811 48 1 0 5.240090 0.660238 -2.396366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623205 4.258278 6.295466 0.000000 5 N 5.099203 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709153 3.123453 4.796147 7 N 5.967292 4.725414 6.518961 2.786001 1.353484 8 N 7.173810 4.964883 6.372690 4.795707 2.186438 9 N 9.345743 12.809148 15.783784 9.531832 11.050285 10 C 3.869019 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076584 6.358857 2.392051 3.842002 12 C 3.690731 2.945400 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912642 14 C 3.907789 4.086965 6.386125 2.814966 5.029791 15 C 1.746878 4.122681 7.829418 3.029060 4.310209 16 C 5.222991 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750567 3.657495 18 C 2.535244 6.229183 9.969033 4.402176 5.654824 19 C 6.521439 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650951 21 C 5.973849 3.810601 6.091207 4.213089 1.340094 22 C 1.716314 5.985009 10.141173 5.146607 5.883797 23 C 7.483050 3.586151 1.342122 4.990893 4.980682 24 C 3.981810 7.608316 11.130765 5.192950 6.600625 25 C 7.102593 5.362075 6.591700 4.030133 2.090827 26 C 4.703768 8.694866 12.429721 6.560412 7.735933 27 C 4.972218 8.030506 11.074031 4.902493 6.657909 28 C 6.076777 9.967100 13.534387 7.478987 8.745881 29 C 6.288668 9.391260 12.295569 6.070318 7.804973 30 C 6.760816 10.283007 13.476597 7.271044 8.779450 31 C 8.190626 11.677211 14.741440 8.498603 10.016738 32 H 2.769236 2.321596 6.056537 3.303139 4.109176 33 H 3.306469 3.873905 7.430265 2.592343 2.073601 34 H 3.422981 2.290405 6.337537 3.353696 2.059856 35 H 4.374094 4.941990 6.946096 2.526165 5.194452 36 H 4.778497 3.909651 5.457759 3.101847 5.179752 37 H 3.805956 4.594043 7.069449 3.843608 5.940973 38 H 5.231913 4.596124 6.387192 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333646 3.858013 40 H 6.916776 2.572489 2.607779 5.834776 5.199824 41 H 8.356734 5.187732 2.591753 4.761156 5.447665 42 H 5.871821 3.444838 6.125463 4.887058 2.129260 43 H 2.452043 6.797020 11.099759 6.190828 6.710560 44 H 8.040145 6.362246 7.082360 4.626338 3.132084 45 H 4.433534 8.668755 12.662241 7.058646 7.992123 46 H 4.901232 7.412139 10.154368 3.969132 5.991678 47 H 6.775763 10.824200 14.525659 8.518797 9.656893 48 H 7.110883 9.867825 12.417642 6.219899 8.098952 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670824 12.634164 0.000000 10 C 3.222644 2.980634 4.501281 10.366714 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394851 1.545835 13 C 4.666824 3.413788 4.407092 11.812876 1.534895 14 C 3.026740 5.387655 7.028656 10.100152 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506865 4.293173 4.675511 12.903355 2.568647 17 C 5.500782 3.694418 4.729779 12.216779 2.550087 18 C 1.380420 6.004570 7.746936 6.860200 4.439606 19 C 6.837161 5.211064 5.222599 14.203285 3.858652 20 C 6.833223 4.715174 5.267835 13.572743 3.841501 21 C 6.035780 2.196546 1.321441 12.223770 3.607116 22 C 2.310345 6.499837 7.948103 7.763301 4.817949 23 C 7.385057 5.360195 5.476416 14.483165 4.324182 24 C 2.458987 6.711194 8.584845 5.385873 5.546774 25 C 6.394668 1.319648 1.353654 11.696643 4.131091 26 C 3.742801 7.899329 9.661389 4.826412 6.834960 27 C 2.834352 6.492504 8.547584 4.827817 5.598407 28 C 4.877160 8.749867 10.577836 3.505767 7.930679 29 C 4.217639 7.498885 9.567454 3.506602 6.889068 30 C 5.070201 8.573687 10.537626 2.591244 7.957286 31 C 6.469863 9.704591 11.673163 1.157465 9.278300 32 H 3.325008 4.972102 6.096204 10.932757 2.140261 33 H 2.945201 2.741993 4.156931 9.416541 2.159467 34 H 4.039387 3.306868 3.916438 11.073491 2.190109 35 H 2.798506 5.294896 7.175590 9.317534 2.829825 36 H 4.063077 5.511922 6.989040 11.063077 2.770565 37 H 3.260638 6.391976 7.985922 10.147334 3.500255 38 H 3.785168 1.939528 4.073110 9.695245 1.941837 39 H 5.283146 3.548272 4.969618 11.525026 2.716206 40 H 7.563692 6.044638 5.772680 15.036534 4.718822 41 H 7.581042 5.292643 5.856664 13.993387 4.713444 42 H 6.381442 3.225870 2.149558 12.822555 4.015815 43 H 3.352698 7.361571 8.691945 7.729671 5.837563 44 H 7.104140 2.100440 2.149791 11.865755 4.966003 45 H 4.102068 8.321267 9.927662 5.627696 7.128944 46 H 2.454154 5.734812 7.876355 5.645876 4.812144 47 H 5.842130 9.705172 11.457044 3.487609 8.911054 48 H 4.846321 7.621487 9.751996 3.488861 7.211350 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151630 3.094453 1.391813 3.823987 4.481738 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442301 5.911485 4.281163 2.220129 19 C 4.429437 4.394267 2.446961 4.843548 5.816901 20 C 4.741255 4.799343 2.435528 4.689842 6.172157 21 C 4.906917 2.534532 3.630147 6.128943 5.435021 22 C 3.915956 4.588353 6.198475 4.752756 2.437039 23 C 5.062658 5.077193 2.789307 5.182697 6.521383 24 C 4.943723 5.557898 7.046801 5.336505 3.586238 25 C 5.647423 3.482279 4.228027 6.576757 6.158363 26 C 6.168894 6.702277 8.340924 6.600407 4.727599 27 C 5.221932 5.789659 7.053490 5.390228 4.121435 28 C 7.359265 7.823420 9.441743 7.676901 5.974099 29 C 6.582506 7.054536 8.321399 6.660276 5.505285 30 C 7.540191 7.980326 9.436516 7.705970 6.302365 31 C 8.919210 9.304574 10.739043 9.017136 7.717822 32 H 1.092570 2.819872 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234385 3.119112 35 H 2.165341 4.181709 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717111 38 H 3.225799 2.420653 2.734207 3.779309 3.761194 39 H 3.766053 3.875920 2.128356 3.651255 4.959476 40 H 5.136659 5.075877 3.422148 5.617402 6.451574 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097117 2.872669 3.943428 6.407548 5.614297 43 H 4.949952 5.468411 7.200699 5.791722 3.496113 44 H 6.495969 4.465831 5.024067 7.292691 6.998830 45 H 6.352823 6.887911 8.610011 6.898668 4.855079 46 H 4.569961 5.179324 6.204814 4.639617 3.714092 47 H 8.297605 8.730589 10.426653 8.647379 6.869667 48 H 7.045078 7.477005 8.566714 6.994238 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310909 6.813600 4.518752 4.991482 22 C 6.653450 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807560 1.474510 9.259003 9.174062 25 C 4.884927 4.335531 7.259161 5.552320 5.060298 26 C 9.119623 9.163916 2.508820 10.482838 10.526053 27 C 8.102189 7.584434 2.482817 9.406191 8.956635 28 C 10.312636 10.156691 3.777598 11.669494 11.532987 29 C 9.421289 8.751575 3.760971 10.708819 10.114366 30 C 10.451525 9.975825 4.268981 11.775849 11.350086 31 C 11.800746 11.197009 5.702743 13.111175 12.562362 32 H 2.730159 3.848703 4.308639 3.954465 4.809365 33 H 4.129681 4.489619 3.621855 5.458313 5.741267 34 H 2.886229 4.123278 4.772274 4.158205 5.112106 35 H 4.556613 3.852612 4.095675 5.578572 5.003821 36 H 3.369189 3.012596 5.347120 4.151958 3.854504 37 H 4.537840 4.636414 4.297591 5.499075 5.579845 38 H 4.018977 2.901428 4.941879 5.074519 4.220426 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700248 4.808452 7.077988 4.385748 5.369803 43 H 7.572998 8.342653 2.208950 8.908592 9.588878 44 H 5.769253 4.883561 7.970895 6.332157 5.513935 45 H 9.243952 9.555121 2.738253 10.607666 10.889873 46 H 7.337908 6.623304 2.669537 8.598783 7.985547 47 H 11.244592 11.186991 4.651642 12.609338 12.561418 48 H 9.757911 8.831096 4.627893 10.992489 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059405 8.842051 0.000000 24 C 7.796849 2.536422 9.799523 0.000000 25 C 2.090658 7.685058 5.603401 7.941580 0.000000 26 C 8.857994 3.024204 11.097963 1.399388 9.079885 27 C 7.926455 3.767812 9.757183 1.398642 7.711988 28 C 9.884291 4.405457 12.201771 2.419770 9.892995 29 C 9.056023 4.948765 10.991064 2.419813 8.649398 30 C 9.976886 5.208547 12.156856 2.794630 9.699921 31 C 11.201777 6.618676 13.431965 4.228409 10.773489 32 H 4.947218 4.215793 4.824629 5.691174 6.037782 33 H 3.195664 3.839067 6.118456 4.637751 3.873898 34 H 2.645964 4.605472 5.097896 6.031643 4.138473 35 H 6.406644 4.861297 5.736617 4.900056 6.528372 36 H 6.159569 5.777531 4.329357 6.398920 6.583053 37 H 7.008452 4.625875 5.935974 5.362744 7.594564 38 H 3.697150 5.684937 5.120542 5.623554 3.160193 39 H 4.698342 7.295134 3.367642 7.440016 4.283000 40 H 5.025319 8.494584 2.159903 9.968124 6.297052 41 H 5.777240 9.439750 2.140102 9.853658 5.528269 42 H 1.080585 6.936322 5.163059 8.177388 3.149565 43 H 7.617153 1.079287 9.813014 2.940814 8.493917 44 H 3.135119 8.509980 6.189962 8.513127 1.080679 45 H 9.031699 2.727611 11.339836 2.159959 9.481532 46 H 7.302377 4.030905 8.852357 2.142500 6.975312 47 H 10.748549 5.065559 13.191731 3.402125 10.819547 48 H 9.362626 5.889200 11.143599 3.402376 8.723636 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073278 7.518856 8.387845 33 H 5.731766 4.917655 6.823764 6.153593 7.008337 34 H 7.067694 6.470548 8.280223 7.775379 8.595851 35 H 6.224294 4.701946 7.166611 5.886416 7.024682 36 H 7.680941 6.375542 8.741109 7.614148 8.715063 37 H 6.504505 5.571576 7.605657 6.821213 7.746788 38 H 6.955609 5.255160 7.803160 6.327483 7.532603 39 H 8.826256 7.037812 9.711301 8.112421 9.396694 40 H 11.132482 10.224394 12.368126 11.554379 12.564776 41 H 11.230630 9.507907 12.165845 10.588788 11.876853 42 H 9.167922 8.470900 10.274681 9.656090 10.499835 43 H 2.913646 4.308263 4.247041 5.307083 5.284611 44 H 9.651628 8.133087 10.353590 8.948790 10.033923 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327278 3.265164 0.000000 34 H 9.959639 2.608901 1.777350 0.000000 35 H 8.271466 3.056879 4.254527 4.738788 0.000000 36 H 9.999290 2.498745 4.718845 4.533596 1.773681 37 H 9.061955 2.475385 4.855802 4.874969 1.772259 38 H 8.700261 4.038326 2.603663 3.470057 3.477681 39 H 10.548647 4.311492 4.531880 4.585639 3.549691 40 H 13.927018 4.477940 6.132911 4.635490 6.447293 41 H 13.026650 5.789063 6.596795 6.113127 5.568037 42 H 11.771222 4.910169 3.575964 2.545159 6.840904 43 H 6.623872 5.149573 4.681489 5.390042 5.915653 44 H 11.009849 6.969149 4.770591 5.190582 7.126345 45 H 4.580013 6.836095 5.939890 7.091057 6.682280 46 H 4.595033 5.574944 4.423423 5.960564 3.854208 47 H 2.673218 8.949866 7.714380 9.121521 8.182256 48 H 2.673265 8.047481 6.637828 8.294738 6.107477 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163260 4.707229 2.416142 0.000000 40 H 4.955241 6.143327 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428779 7.184705 4.526898 5.369513 4.672745 43 H 6.811776 5.584840 6.680566 8.355615 9.334176 44 H 7.266026 8.341990 3.683773 4.666418 7.111651 45 H 7.984729 6.706439 7.484877 9.329378 11.167905 46 H 5.552102 4.969897 4.337156 6.019865 9.470257 47 H 9.723143 8.514004 8.835226 10.768343 13.269624 48 H 7.863724 7.240187 6.406078 8.085254 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484358 7.601757 0.000000 44 H 5.792652 4.165204 9.321248 0.000000 45 H 11.664991 9.218066 2.253667 10.135864 0.000000 46 H 8.490707 7.914113 4.778584 7.370180 4.288527 47 H 13.215802 11.090462 4.696739 11.287911 2.452412 48 H 10.533796 10.054243 6.327494 8.902351 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990428000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3132 1893. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000675 -0.000003258 -0.000002181 2 9 0.000000359 -0.000002125 -0.000000425 3 9 -0.000000249 0.000001335 0.000000378 4 8 -0.000000334 0.000001332 0.000000517 5 7 0.000000013 -0.000000933 0.000003044 6 7 0.000000218 -0.000000401 -0.000001458 7 7 -0.000000149 0.000000365 0.000003417 8 7 0.000000147 -0.000000970 0.000005233 9 7 -0.000000464 0.000002230 -0.000000615 10 6 0.000000014 0.000000093 0.000000271 11 6 0.000000083 -0.000000340 -0.000001478 12 6 0.000000186 -0.000001207 0.000001298 13 6 -0.000000105 0.000000420 0.000000102 14 6 -0.000000074 0.000000976 -0.000002687 15 6 0.000000141 -0.000000777 -0.000001452 16 6 0.000000098 -0.000000763 0.000000076 17 6 -0.000000385 0.000001852 0.000000545 18 6 0.000000213 -0.000001204 -0.000001628 19 6 0.000000147 -0.000000413 0.000000037 20 6 -0.000000428 0.000002184 0.000000630 21 6 0.000000156 -0.000001662 0.000003799 22 6 0.000000567 -0.000002437 -0.000001864 23 6 -0.000000219 0.000001035 0.000000253 24 6 0.000000171 -0.000000465 -0.000001400 25 6 -0.000000339 0.000000314 0.000005042 26 6 0.000000318 -0.000001278 -0.000001724 27 6 -0.000000193 0.000001069 -0.000000944 28 6 0.000000103 -0.000000635 -0.000001340 29 6 -0.000000399 0.000001739 -0.000000691 30 6 -0.000000197 0.000000951 -0.000001058 31 6 -0.000000091 0.000001640 -0.000000848 32 1 0.000000351 -0.000001266 -0.000001893 33 1 0.000000191 -0.000001328 0.000001362 34 1 0.000000398 -0.000002286 0.000000950 35 1 -0.000000286 0.000001921 -0.000002285 36 1 -0.000000179 0.000001487 -0.000002580 37 1 -0.000000015 0.000000658 -0.000003804 38 1 -0.000000341 0.000001527 0.000001713 39 1 -0.000000500 0.000002753 0.000000788 40 1 0.000000255 -0.000001350 -0.000000241 41 1 -0.000000677 0.000003321 0.000000859 42 1 0.000000429 -0.000002739 0.000003475 43 1 0.000000752 -0.000003527 -0.000002155 44 1 -0.000000397 0.000001176 0.000005820 45 1 0.000000526 -0.000002417 -0.000002156 46 1 -0.000000271 0.000001673 -0.000000627 47 1 0.000000317 -0.000001200 -0.000001774 48 1 -0.000000538 0.000002933 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005820 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000072 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= 4.23D-11 DEPred=-8.82D-12 R=-4.79D+00 Trust test=-4.79D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00302 0.00329 0.00373 0.00546 Eigenvalues --- 0.00702 0.01010 0.01272 0.01430 0.01535 Eigenvalues --- 0.01829 0.01837 0.01984 0.02106 0.02124 Eigenvalues --- 0.02172 0.02177 0.02196 0.02210 0.02215 Eigenvalues --- 0.02221 0.02231 0.02237 0.02244 0.02268 Eigenvalues --- 0.02283 0.02302 0.02311 0.02325 0.02481 Eigenvalues --- 0.02522 0.02533 0.02902 0.02977 0.03916 Eigenvalues --- 0.04769 0.04918 0.05507 0.05577 0.05687 Eigenvalues --- 0.05852 0.05892 0.06627 0.06674 0.07351 Eigenvalues --- 0.07541 0.08098 0.08534 0.09333 0.12430 Eigenvalues --- 0.14460 0.14700 0.15304 0.15958 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16039 0.16084 0.16174 0.16619 0.16810 Eigenvalues --- 0.17874 0.18878 0.20193 0.21902 0.21988 Eigenvalues --- 0.22571 0.22781 0.23185 0.23838 0.24144 Eigenvalues --- 0.24183 0.24584 0.24803 0.24923 0.24986 Eigenvalues --- 0.25080 0.25798 0.25886 0.26576 0.27363 Eigenvalues --- 0.27639 0.28588 0.29412 0.30428 0.31417 Eigenvalues --- 0.32171 0.32494 0.34236 0.34580 0.34706 Eigenvalues --- 0.34761 0.34806 0.34952 0.35066 0.35173 Eigenvalues --- 0.35456 0.35522 0.35535 0.35582 0.35626 Eigenvalues --- 0.35712 0.35768 0.35794 0.36024 0.36160 Eigenvalues --- 0.36617 0.40391 0.41800 0.42169 0.42797 Eigenvalues --- 0.43264 0.43882 0.45437 0.46130 0.46371 Eigenvalues --- 0.46889 0.47107 0.47752 0.47885 0.48122 Eigenvalues --- 0.48758 0.49111 0.50092 0.50756 0.51949 Eigenvalues --- 0.52799 0.53485 0.55511 0.56343 0.61732 Eigenvalues --- 0.64567 0.67237 1.29606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.27340788D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.26760873D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 0.00000 0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 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0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.163808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748001 -1.742125 2.564943 2 9 0 -3.544085 -1.096307 1.742073 3 9 0 -7.012083 -1.095427 -1.396266 4 8 0 -0.865238 0.259242 -1.277729 5 7 0 -2.115843 2.041375 0.697997 6 7 0 1.541437 -1.027610 0.241446 7 7 0 -1.825188 2.732948 -0.428576 8 7 0 -3.466517 3.760645 0.715353 9 7 0 8.631447 0.989138 -1.646277 10 6 0 -1.554563 -0.222026 -0.147407 11 6 0 -0.891114 -1.573645 0.259073 12 6 0 -1.418845 0.803637 1.001158 13 6 0 -3.034128 -0.459192 -0.479891 14 6 0 -0.807405 -2.533738 -0.931461 15 6 0 0.474798 -1.398893 0.874046 16 6 0 -3.958746 -0.882441 0.470418 17 6 0 -3.520412 -0.262422 -1.771214 18 6 0 2.647320 -0.984056 1.066483 19 6 0 -5.295158 -1.103942 0.198089 20 6 0 -4.854935 -0.471503 -2.097390 21 6 0 -3.096779 2.668757 1.361327 22 6 0 2.403772 -1.338341 2.362182 23 6 0 -5.719141 -0.888623 -1.101600 24 6 0 3.943453 -0.568814 0.499215 25 6 0 -2.662860 3.751174 -0.373878 26 6 0 5.124072 -0.627874 1.248174 27 6 0 4.002217 -0.102806 -0.818201 28 6 0 6.330468 -0.227817 0.702110 29 6 0 5.204159 0.298888 -1.375141 30 6 0 6.375544 0.238924 -0.615439 31 6 0 7.623693 0.653875 -1.186109 32 1 0 -1.536256 -2.013712 1.023169 33 1 0 -0.361569 1.030381 1.145472 34 1 0 -1.832983 0.414633 1.929544 35 1 0 -0.149587 -2.126558 -1.698765 36 1 0 -1.795160 -2.698600 -1.365895 37 1 0 -0.410405 -3.497933 -0.606883 38 1 0 -1.056859 1.213239 -1.356967 39 1 0 -2.821410 0.056151 -2.533929 40 1 0 -5.975929 -1.431697 0.973084 41 1 0 -5.224445 -0.316787 -3.103678 42 1 0 -3.499143 2.303532 2.295338 43 1 0 3.089945 -1.379127 3.194266 44 1 0 -2.689041 4.508816 -1.144048 45 1 0 5.108130 -0.995807 2.267442 46 1 0 3.089264 -0.059035 -1.398361 47 1 0 7.239631 -0.277959 1.289830 48 1 0 5.240074 0.660281 -2.396345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417714 0.000000 3 F 8.736606 4.677198 0.000000 4 O 4.623218 4.258279 6.295464 0.000000 5 N 5.099212 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302748 8.709156 3.123455 4.796124 7 N 5.967306 4.725412 6.518954 2.785998 1.353484 8 N 7.173815 4.964892 6.372708 4.795711 2.186438 9 N 9.345742 12.809121 15.783787 9.531821 11.050206 10 C 3.869024 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076588 6.358859 2.392051 3.842003 12 C 3.690739 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420077 2.912645 14 C 3.907785 4.086980 6.386141 2.814957 5.029791 15 C 1.746878 4.122675 7.829418 3.029067 4.310204 16 C 5.222983 1.354544 3.585071 3.732190 3.463638 17 C 6.261879 3.610971 3.609189 2.750565 3.657498 18 C 2.535244 6.229166 9.969032 4.402180 5.654797 19 C 6.521430 2.334567 2.343047 4.864206 4.500108 20 C 7.398968 4.104898 2.352476 4.138056 4.650954 21 C 5.973852 3.810611 6.091223 4.213093 1.340094 22 C 1.716314 5.984991 10.141166 5.146616 5.883784 23 C 7.483043 3.586151 1.342122 4.990891 4.980683 24 C 3.981810 7.608296 11.130765 5.192950 6.600581 25 C 7.102604 5.362078 6.591704 4.030134 2.090827 26 C 4.703768 8.694843 12.429719 6.560411 7.735887 27 C 4.972218 8.030487 11.074035 4.902486 6.657855 28 C 6.076777 9.967076 13.534386 7.478983 8.745823 29 C 6.288668 9.391239 12.295573 6.070309 7.804908 30 C 6.760815 10.282983 13.476599 7.271036 8.779384 31 C 8.190626 11.677185 14.741443 8.498593 10.016664 32 H 2.769234 2.321601 6.056533 3.303138 4.109183 33 H 3.306484 3.873905 7.430264 2.592343 2.073600 34 H 3.422983 2.290405 6.337537 3.353696 2.059856 35 H 4.374090 4.942004 6.946120 2.526158 5.194449 36 H 4.778494 3.909673 5.457780 3.101832 5.179754 37 H 3.805949 4.594056 7.069463 3.843602 5.940974 38 H 5.231929 4.596123 6.387188 0.976272 2.455633 39 H 6.478656 4.487161 4.492454 2.333643 3.858016 40 H 6.916764 2.572489 2.607779 5.834775 5.199824 41 H 8.356732 5.187733 2.591753 4.761154 5.447667 42 H 5.871819 3.444855 6.125488 4.887063 2.129260 43 H 2.452043 6.796999 11.099749 6.190838 6.710545 44 H 8.040158 6.362248 7.082361 4.626338 3.132084 45 H 4.433534 8.668733 12.662236 7.058649 7.992085 46 H 4.901233 7.412123 10.154374 3.969124 5.991626 47 H 6.775762 10.824174 14.525657 8.518794 9.656835 48 H 7.110883 9.867804 12.417649 6.219886 8.098882 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944896 2.249154 0.000000 9 N 7.609140 10.670749 12.634052 0.000000 10 C 3.222638 2.980632 4.501288 10.366693 0.000000 11 C 2.493145 4.460056 5.941005 10.043774 1.559572 12 C 3.562850 2.435466 3.608121 10.394792 1.545835 13 C 4.666821 3.413785 4.407107 11.812863 1.534895 14 C 3.026747 5.387649 7.028664 10.100176 2.552841 15 C 1.294509 4.904984 6.494611 8.864854 2.558650 16 C 5.506861 4.293169 4.675525 12.903339 2.568647 17 C 5.500785 3.694415 4.729797 12.216779 2.550086 18 C 1.380420 6.004552 7.746901 6.860200 4.439599 19 C 6.837159 5.211059 5.222614 14.203274 3.858652 20 C 6.833227 4.715169 5.267855 13.572747 3.841501 21 C 6.035753 2.196546 1.321441 12.223669 3.607123 22 C 2.310345 6.499833 7.948081 7.763300 4.817947 23 C 7.385059 5.360188 5.476434 14.483164 4.324182 24 C 2.458987 6.711159 8.584789 5.385874 5.546762 25 C 6.394648 1.319648 1.353654 11.696547 4.131094 26 C 3.742801 7.899293 9.661325 4.826413 6.834949 27 C 2.834352 6.492454 8.547516 4.827817 5.598392 28 C 4.877161 8.749818 10.577756 3.505768 7.930664 29 C 4.217640 7.498824 9.567369 3.506602 6.889050 30 C 5.070202 8.573626 10.537537 2.591244 7.957269 31 C 6.469864 9.704522 11.673060 1.157465 9.278280 32 H 3.325009 4.972105 6.096216 10.932760 2.140262 33 H 2.945170 2.741996 4.156927 9.416470 2.159467 34 H 4.039362 3.306868 3.916439 11.073429 2.190109 35 H 2.798512 5.294887 7.175594 9.317557 2.829825 36 H 4.063082 5.511913 6.989054 11.063099 2.770563 37 H 3.260651 6.391971 7.985931 10.147376 3.500255 38 H 3.785165 1.939525 4.073112 9.695214 1.941837 39 H 5.283151 3.548270 4.969635 11.525030 2.716205 40 H 7.563688 6.044632 5.772693 15.036520 4.718822 41 H 7.581048 5.292637 5.856685 13.993399 4.713444 42 H 6.381413 3.225869 2.149558 12.822448 4.015823 43 H 3.352698 7.361568 8.691919 7.729669 5.837561 44 H 7.104123 2.100440 2.149791 11.865657 4.966005 45 H 4.102068 8.321240 9.927608 5.627696 7.128935 46 H 2.454154 5.734762 7.876294 5.645876 4.812129 47 H 5.842131 9.705124 11.456961 3.487609 8.911040 48 H 4.846322 7.621417 9.751905 3.488862 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076678 0.000000 15 C 1.508127 2.907435 3.876692 2.488327 0.000000 16 C 3.151633 3.094453 1.391813 3.824002 4.481735 17 C 3.571355 3.638558 1.393810 3.636546 4.924497 18 C 3.676961 4.442276 5.911480 4.281170 2.220129 19 C 4.429440 4.394267 2.446961 4.843565 5.816898 20 C 4.741256 4.799343 2.435528 4.689851 6.172158 21 C 4.906924 2.534533 3.630161 6.128953 5.435014 22 C 3.915956 4.588340 6.198470 4.752759 2.437038 23 C 5.062660 5.077192 2.789307 5.182712 6.521383 24 C 4.943723 5.557861 7.046794 5.336517 3.586238 25 C 5.647425 3.482280 4.228033 6.576757 6.158361 26 C 6.168895 6.702239 8.340916 6.600420 4.727599 27 C 5.221933 5.789613 7.053482 5.390244 4.121435 28 C 7.359266 7.823374 9.441733 7.676918 5.974099 29 C 6.582507 7.054485 8.321390 6.660295 5.505285 30 C 7.540192 7.980275 9.436506 7.705990 6.302366 31 C 8.919212 9.304518 10.739031 9.017158 7.717823 32 H 1.092570 2.819881 2.630464 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149141 2.583516 34 H 2.762397 1.088455 2.830494 4.234388 3.119103 35 H 2.165341 4.181703 3.547723 1.089622 2.745671 36 H 2.173325 4.243845 2.708319 1.091592 3.443731 37 H 2.164219 4.701729 4.016715 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779301 3.761200 39 H 3.766050 3.875921 2.128356 3.651252 4.959479 40 H 5.136663 5.075876 3.422148 5.617421 6.451571 41 H 5.627214 5.708557 3.420823 5.398485 7.033819 42 H 5.097126 2.872669 3.943447 6.407563 5.614288 43 H 4.949952 5.468398 7.200692 5.791726 3.496113 44 H 6.495970 4.465832 5.024071 7.292689 6.998829 45 H 6.352824 6.887879 8.610003 6.898679 4.855079 46 H 4.569961 5.179280 6.204808 4.639632 3.714093 47 H 8.297607 8.730543 10.426642 8.647396 6.869668 48 H 7.045079 7.476950 8.566705 6.994259 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633681 6.827459 0.000000 19 C 1.381747 2.781373 7.990709 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761345 4.310926 6.813563 4.518767 4.991499 22 C 6.653439 7.303322 1.365162 8.000735 8.563178 23 C 2.360142 2.382209 8.643342 1.383949 1.382910 24 C 7.908473 7.807561 1.474510 9.258995 9.174065 25 C 4.884931 4.335538 7.259136 5.552323 5.060305 26 C 9.119609 9.163916 2.508820 10.482827 10.526055 27 C 8.102179 7.584436 2.482817 9.406185 8.956641 28 C 10.312620 10.156691 3.777598 11.669483 11.532989 29 C 9.421276 8.751576 3.760971 10.708812 10.114372 30 C 10.451511 9.975826 4.268981 11.775839 11.350090 31 C 11.800730 11.197009 5.702743 13.111164 12.562367 32 H 2.730158 3.848697 4.308640 3.954463 4.809358 33 H 4.129681 4.489620 3.621824 5.458312 5.741267 34 H 2.886229 4.123279 4.772244 4.158205 5.112106 35 H 4.556629 3.852624 4.095680 5.578593 5.003840 36 H 3.369210 3.012597 5.347126 4.151983 3.854513 37 H 4.537852 4.636415 4.297606 5.499090 5.579851 38 H 4.018975 2.901425 4.941877 5.074516 4.220422 39 H 3.346728 1.082510 6.629631 3.863828 2.145742 40 H 2.150206 3.863669 8.635365 1.082354 3.406818 41 H 3.833552 2.163827 8.933095 3.395037 1.083093 42 H 3.700269 4.808473 7.077946 4.385773 5.369828 43 H 7.572984 8.342652 2.208949 8.908577 9.588875 44 H 5.769255 4.883566 7.970874 6.332158 5.513940 45 H 9.243937 9.555121 2.738253 10.607654 10.889872 46 H 7.337900 6.623308 2.669538 8.598780 7.985554 47 H 11.244575 11.186990 4.651642 12.609325 12.561419 48 H 9.757900 8.831098 4.627893 10.992483 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878562 0.000000 23 C 5.059422 8.842045 0.000000 24 C 7.796793 2.536422 9.799522 0.000000 25 C 2.090657 7.685047 5.603406 7.941535 0.000000 26 C 8.857932 3.024203 11.097959 1.399388 9.079836 27 C 7.926390 3.767811 9.757184 1.398642 7.711929 28 C 9.884215 4.405456 12.201768 2.419770 9.892931 29 C 9.055943 4.948764 10.991065 2.419813 8.649324 30 C 9.976802 5.208547 12.156855 2.794630 9.699845 31 C 11.201683 6.618675 13.431964 4.228409 10.773400 32 H 4.947231 4.215792 4.824624 5.691175 6.037789 33 H 3.195660 3.839055 6.118455 4.637704 3.873897 34 H 2.645965 4.605451 5.097896 6.031602 4.138473 35 H 6.406649 4.861298 5.736639 4.900067 6.528369 36 H 6.159584 5.777534 4.329376 6.398930 6.583053 37 H 7.008461 4.625881 5.935986 5.362767 7.594564 38 H 3.697152 5.684944 5.120539 5.623544 3.160193 39 H 4.698357 7.295138 3.367642 7.440021 4.283008 40 H 5.025332 8.494569 2.159903 9.968113 6.297054 41 H 5.777258 9.439751 2.140102 9.853665 5.528276 42 H 1.080585 6.936290 5.163084 8.177327 3.149564 43 H 7.617124 1.079287 9.813005 2.940814 8.493904 44 H 3.135119 8.509973 6.189964 8.513086 1.080679 45 H 9.031645 2.727610 11.339830 2.159959 9.481492 46 H 7.302319 4.030905 8.852361 2.142500 6.975256 47 H 10.748470 5.065558 13.191726 3.402125 10.819481 48 H 9.362542 5.889199 11.143603 3.402376 8.723552 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141408 8.073280 7.518857 8.387847 33 H 5.731720 4.917597 6.823709 6.153528 7.008274 34 H 7.067651 6.470502 8.280173 7.775327 8.595796 35 H 6.224306 4.701962 7.166627 5.886435 7.024702 36 H 7.680953 6.375555 8.741125 7.614164 8.715081 37 H 6.504530 5.571605 7.605689 6.821246 7.746824 38 H 6.955599 5.255140 7.803143 6.327457 7.532580 39 H 8.826260 7.037818 9.711306 8.112427 9.396700 40 H 11.132467 10.224386 12.368111 11.554370 12.564763 41 H 11.230637 9.507918 12.165853 10.588800 11.876864 42 H 9.167853 8.470832 10.274598 9.656008 10.499746 43 H 2.913645 4.308262 4.247040 5.307082 5.284610 44 H 9.651582 8.133030 10.353528 8.948716 10.033848 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327211 3.265173 0.000000 34 H 9.959580 2.608912 1.777350 0.000000 35 H 8.271487 3.056879 4.254514 4.738786 0.000000 36 H 9.999310 2.498746 4.718840 4.533604 1.773681 37 H 9.061994 2.475384 4.855797 4.874973 1.772259 38 H 8.700233 4.038327 2.603664 3.470057 3.477673 39 H 10.548652 4.311484 4.531880 4.585639 3.549698 40 H 13.927004 4.477940 6.132910 4.635489 6.447315 41 H 13.026661 5.789055 6.596795 6.113127 5.568055 42 H 11.771122 4.910187 3.575958 2.545159 6.840912 43 H 6.623870 5.149572 4.681478 5.390019 5.915655 44 H 11.009760 6.969154 4.770591 5.190582 7.126341 45 H 4.580013 6.836096 5.939854 7.091020 6.682289 46 H 4.595034 5.574944 4.423366 5.960522 3.854225 47 H 2.673218 8.949868 7.714327 9.121471 8.182271 48 H 2.673265 8.047482 6.637760 8.294684 6.107499 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980911 4.814112 0.000000 39 H 3.163249 4.707225 2.416140 0.000000 40 H 4.955269 6.143345 6.051618 4.946092 0.000000 41 H 4.522490 6.287182 4.770824 2.497654 4.292754 42 H 6.428803 7.184719 4.526901 5.369532 4.672768 43 H 6.811779 5.584848 6.680574 8.355618 9.334157 44 H 7.266023 8.341988 3.683773 4.666425 7.111650 45 H 7.984739 6.706460 7.484872 9.329383 11.167888 46 H 5.552113 4.969923 4.337134 6.019872 9.470252 47 H 9.723160 8.514035 8.835211 10.768347 13.269607 48 H 7.863742 7.240223 6.406046 8.085260 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244367 0.000000 43 H 10.484357 7.601719 0.000000 44 H 5.792657 4.165204 9.321240 0.000000 45 H 11.664995 9.218002 2.253665 10.135829 0.000000 46 H 8.490719 7.914054 4.778583 7.370126 4.288527 47 H 13.215809 11.090374 4.696737 11.287848 2.452412 48 H 10.533810 10.054158 6.327493 8.902266 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627175 0.0596012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2999816002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000578 -0.000002868 -0.000002082 2 9 0.000000454 -0.000002143 -0.000000394 3 9 -0.000000212 0.000001309 0.000000377 4 8 -0.000000160 0.000001471 0.000000564 5 7 -0.000000039 -0.000000959 0.000002866 6 7 0.000000016 -0.000000168 -0.000001337 7 7 -0.000000072 0.000000501 0.000003660 8 7 0.000000001 -0.000001115 0.000005087 9 7 -0.000000369 0.000002143 -0.000000692 10 6 -0.000000047 0.000000199 0.000000158 11 6 0.000000223 -0.000000530 -0.000001457 12 6 0.000000200 -0.000001153 0.000001315 13 6 -0.000000120 0.000000376 0.000000219 14 6 -0.000000114 0.000000942 -0.000002667 15 6 0.000000244 -0.000000944 -0.000001593 16 6 0.000000090 -0.000000715 -0.000000061 17 6 -0.000000424 0.000001904 0.000000537 18 6 0.000000226 -0.000001190 -0.000001632 19 6 0.000000136 -0.000000462 0.000000008 20 6 -0.000000419 0.000002189 0.000000642 21 6 0.000000217 -0.000001685 0.000003891 22 6 0.000000589 -0.000002605 -0.000001899 23 6 -0.000000261 0.000000997 0.000000276 24 6 0.000000154 -0.000000428 -0.000001381 25 6 -0.000000245 0.000000320 0.000004962 26 6 0.000000371 -0.000001197 -0.000001714 27 6 -0.000000172 0.000001077 -0.000000977 28 6 0.000000144 -0.000000598 -0.000001562 29 6 -0.000000257 0.000001755 -0.000000592 30 6 -0.000000104 0.000000912 -0.000001098 31 6 -0.000000402 0.000001630 -0.000000645 32 1 0.000000301 -0.000001206 -0.000001847 33 1 0.000000221 -0.000001386 0.000001344 34 1 0.000000378 -0.000002313 0.000000949 35 1 -0.000000301 0.000001922 -0.000002277 36 1 -0.000000187 0.000001478 -0.000002608 37 1 -0.000000025 0.000000649 -0.000003796 38 1 -0.000000343 0.000001501 0.000001712 39 1 -0.000000551 0.000002774 0.000000810 40 1 0.000000259 -0.000001380 -0.000000252 41 1 -0.000000676 0.000003320 0.000000861 42 1 0.000000373 -0.000002786 0.000003499 43 1 0.000000760 -0.000003615 -0.000002163 44 1 -0.000000408 0.000001172 0.000005826 45 1 0.000000542 -0.000002443 -0.000002139 46 1 -0.000000310 0.000001696 -0.000000617 47 1 0.000000288 -0.000001250 -0.000001794 48 1 -0.000000546 0.000002901 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005826 RMS 0.000001590 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 0.000000061 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= 2.18D-11 DEPred=-2.16D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00245 0.00286 0.00354 0.00554 Eigenvalues --- 0.00692 0.01010 0.01267 0.01471 0.01528 Eigenvalues --- 0.01819 0.01848 0.02019 0.02107 0.02122 Eigenvalues --- 0.02172 0.02178 0.02193 0.02212 0.02217 Eigenvalues --- 0.02230 0.02235 0.02238 0.02247 0.02268 Eigenvalues --- 0.02281 0.02304 0.02312 0.02323 0.02473 Eigenvalues --- 0.02515 0.02532 0.02778 0.02984 0.03915 Eigenvalues --- 0.04867 0.04943 0.05509 0.05592 0.05687 Eigenvalues --- 0.05855 0.05944 0.06696 0.06863 0.07329 Eigenvalues --- 0.07538 0.08189 0.08457 0.09351 0.12554 Eigenvalues --- 0.14508 0.15284 0.15490 0.15958 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16043 0.16088 0.16167 0.16624 0.16888 Eigenvalues --- 0.17873 0.18949 0.20215 0.21944 0.22062 Eigenvalues --- 0.22770 0.22811 0.23193 0.23902 0.24064 Eigenvalues --- 0.24184 0.24589 0.24824 0.24921 0.25021 Eigenvalues --- 0.25094 0.25802 0.25856 0.26689 0.27454 Eigenvalues --- 0.27745 0.28611 0.29425 0.31046 0.31342 Eigenvalues --- 0.32279 0.32675 0.34117 0.34578 0.34704 Eigenvalues --- 0.34719 0.34793 0.34937 0.35053 0.35262 Eigenvalues --- 0.35486 0.35526 0.35539 0.35606 0.35628 Eigenvalues --- 0.35708 0.35763 0.35782 0.36086 0.36188 Eigenvalues --- 0.36544 0.40521 0.42149 0.42369 0.42873 Eigenvalues --- 0.43224 0.43904 0.45355 0.45992 0.46402 Eigenvalues --- 0.46893 0.47094 0.47764 0.47925 0.48127 Eigenvalues --- 0.48797 0.49102 0.50149 0.50496 0.52146 Eigenvalues --- 0.52770 0.53429 0.55590 0.56385 0.61794 Eigenvalues --- 0.64341 0.66978 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.10303794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15363830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 -0.00000 -0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 -0.00000 -0.00000 -0.73248 D7 1.38825 0.00000 0.00000 -0.00000 -0.00000 1.38825 D8 3.11539 -0.00000 0.00000 -0.00001 -0.00001 3.11538 D9 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97964 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.779319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742082 2.564961 2 9 0 -3.544095 -1.096314 1.742065 3 9 0 -7.012061 -1.095458 -1.396310 4 8 0 -0.865231 0.259273 -1.277704 5 7 0 -2.115875 2.041383 0.698017 6 7 0 1.541444 -1.027589 0.241456 7 7 0 -1.825208 2.732971 -0.428544 8 7 0 -3.466591 3.760620 0.715351 9 7 0 8.631467 0.989060 -1.646318 10 6 0 -1.554563 -0.222007 -0.147391 11 6 0 -0.891107 -1.573622 0.259089 12 6 0 -1.418865 0.803653 1.001179 13 6 0 -3.034122 -0.459184 -0.479891 14 6 0 -0.807395 -2.533716 -0.931442 15 6 0 0.474804 -1.398862 0.874061 16 6 0 -3.958745 -0.882447 0.470406 17 6 0 -3.520395 -0.262412 -1.771218 18 6 0 2.647329 -0.984036 1.066489 19 6 0 -5.295153 -1.103962 0.198063 20 6 0 -4.854913 -0.471506 -2.097408 21 6 0 -3.096844 2.668737 1.361326 22 6 0 2.403783 -1.338309 2.362191 23 6 0 -5.719125 -0.888641 -1.101629 24 6 0 3.943465 -0.568812 0.499212 25 6 0 -2.662906 3.751177 -0.373860 26 6 0 5.124088 -0.627893 1.248162 27 6 0 4.002225 -0.102803 -0.818203 28 6 0 6.330487 -0.227856 0.702088 29 6 0 5.204169 0.298873 -1.375153 30 6 0 6.375559 0.238887 -0.615461 31 6 0 7.623711 0.653816 -1.186142 32 1 0 -1.536247 -2.013690 1.023187 33 1 0 -0.361593 1.030408 1.145503 34 1 0 -1.833005 0.414641 1.929561 35 1 0 -0.149582 -2.126534 -1.698749 36 1 0 -1.795150 -2.698588 -1.365873 37 1 0 -0.410385 -3.497908 -0.606864 38 1 0 -1.056858 1.213268 -1.356939 39 1 0 -2.821390 0.056171 -2.533925 40 1 0 -5.975928 -1.431727 0.973049 41 1 0 -5.224414 -0.316790 -3.103700 42 1 0 -3.499223 2.303494 2.295324 43 1 0 3.089958 -1.379093 3.194274 44 1 0 -2.689085 4.508824 -1.144024 45 1 0 5.108150 -0.995830 2.267428 46 1 0 3.089268 -0.059016 -1.398355 47 1 0 7.239654 -0.278016 1.289799 48 1 0 5.240082 0.660266 -2.396356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623207 4.258278 6.295466 0.000000 5 N 5.099208 3.602082 6.180503 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123451 4.796147 7 N 5.967296 4.725414 6.518963 2.786003 1.353484 8 N 7.173817 4.964873 6.372673 4.795704 2.186438 9 N 9.345743 12.809147 15.783779 9.531827 11.050279 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690735 2.945401 6.374826 2.407523 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912641 14 C 3.907787 4.086966 6.386123 2.814966 5.029791 15 C 1.746878 4.122683 7.829418 3.029059 4.310209 16 C 5.222995 1.354544 3.585071 3.732190 3.463634 17 C 6.261881 3.610970 3.609189 2.750566 3.657495 18 C 2.535245 6.229185 9.969033 4.402174 5.654825 19 C 6.521443 2.334567 2.343047 4.864207 4.500106 20 C 7.398972 4.104897 2.352476 4.138058 4.650951 21 C 5.973856 3.810591 6.091194 4.213085 1.340094 22 C 1.716314 5.985012 10.141174 5.146606 5.883800 23 C 7.483053 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608317 11.130764 5.192948 6.600624 25 C 7.102599 5.362070 6.591694 4.030132 2.090827 26 C 4.703769 8.694869 12.429721 6.560412 7.735940 27 C 4.972218 8.030503 11.074027 4.902486 6.657898 28 C 6.076778 9.967103 13.534386 7.478986 8.745885 29 C 6.288668 9.391257 12.295563 6.070311 7.804961 30 C 6.760816 10.283006 13.476593 7.271039 8.779446 31 C 8.190626 11.677210 14.741436 8.498598 10.016732 32 H 2.769236 2.321598 6.056538 3.303139 4.109176 33 H 3.306476 3.873906 7.430265 2.592340 2.073601 34 H 3.422985 2.290407 6.337541 3.353696 2.059856 35 H 4.374094 4.941991 6.946093 2.526165 5.194452 36 H 4.778495 3.909651 5.457757 3.101849 5.179752 37 H 3.805953 4.594046 7.069449 3.843608 5.940973 38 H 5.231916 4.596123 6.387191 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333645 3.858013 40 H 6.916780 2.572489 2.607779 5.834775 5.199822 41 H 8.356735 5.187732 2.591753 4.761155 5.447665 42 H 5.871829 3.444823 6.125444 4.887053 2.129259 43 H 2.452043 6.797023 11.099760 6.190827 6.710563 44 H 8.040151 6.362242 7.082355 4.626338 3.132084 45 H 4.433535 8.668762 12.662243 7.058648 7.992136 46 H 4.901232 7.412134 10.154362 3.969121 5.991658 47 H 6.775763 10.824204 14.525659 8.518797 9.656901 48 H 7.110882 9.867819 12.417635 6.219889 8.098934 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670814 12.634162 0.000000 10 C 3.222643 2.980636 4.501277 10.366710 0.000000 11 C 2.493145 4.460059 5.940996 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394845 1.545835 13 C 4.666822 3.413790 4.407083 11.812871 1.534895 14 C 3.026740 5.387657 7.028651 10.100154 2.552841 15 C 1.294509 4.904986 6.494617 8.864854 2.558649 16 C 5.506865 4.293174 4.675499 12.903353 2.568647 17 C 5.500779 3.694422 4.729768 12.216773 2.550087 18 C 1.380420 6.004570 7.746941 6.860200 4.439605 19 C 6.837161 5.211065 5.222584 14.203282 3.858651 20 C 6.833220 4.715177 5.267822 13.572737 3.841500 21 C 6.035781 2.196546 1.321441 12.223769 3.607112 22 C 2.310345 6.499838 7.948110 7.763301 4.817949 23 C 7.385056 5.360197 5.476400 14.483161 4.324182 24 C 2.458987 6.711192 8.584849 5.385874 5.546772 25 C 6.394668 1.319648 1.353654 11.696637 4.131090 26 C 3.742800 7.899334 9.661403 4.826412 6.834961 27 C 2.834352 6.492491 8.547575 4.827817 5.598401 28 C 4.877160 8.749868 10.577848 3.505767 7.930679 29 C 4.217639 7.498870 9.567444 3.506603 6.889062 30 C 5.070201 8.573680 10.537627 2.591244 7.957283 31 C 6.469863 9.704582 11.673162 1.157465 9.278296 32 H 3.325008 4.972104 6.096200 10.932757 2.140261 33 H 2.945200 2.741991 4.156934 9.416534 2.159466 34 H 4.039385 3.306868 3.916438 11.073484 2.190109 35 H 2.798508 5.294897 7.175585 9.317537 2.829825 36 H 4.063078 5.511926 6.989033 11.063080 2.770566 37 H 3.260638 6.391978 7.985918 10.147337 3.500255 38 H 3.785167 1.939530 4.073107 9.695239 1.941837 39 H 5.283143 3.548277 4.969610 11.525019 2.716206 40 H 7.563692 6.044638 5.772664 15.036532 4.718821 41 H 7.581038 5.292647 5.856652 13.993379 4.713444 42 H 6.381443 3.225869 2.149558 12.822556 4.015808 43 H 3.352698 7.361572 8.691953 7.729671 5.837564 44 H 7.104140 2.100440 2.149791 11.865747 4.966002 45 H 4.102068 8.321278 9.927686 5.627696 7.128948 46 H 2.454154 5.734789 7.876336 5.645877 4.812135 47 H 5.842130 9.705178 11.457062 3.487608 8.911056 48 H 4.846321 7.621464 9.751978 3.488862 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907442 3.876692 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823987 4.481739 17 C 3.571355 3.638558 1.393810 3.636539 4.924494 18 C 3.676961 4.442301 5.911485 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843547 5.816902 20 C 4.741254 4.799343 2.435528 4.689839 6.172156 21 C 4.906914 2.534532 3.630138 6.128938 5.435022 22 C 3.915956 4.588354 6.198475 4.752755 2.437038 23 C 5.062658 5.077194 2.789307 5.182695 6.521383 24 C 4.943722 5.557897 7.046799 5.336505 3.586237 25 C 5.647422 3.482279 4.228023 6.576755 6.158363 26 C 6.168894 6.702281 8.340924 6.600403 4.727598 27 C 5.221932 5.789649 7.053484 5.390233 4.121435 28 C 7.359264 7.823422 9.441742 7.676899 5.974098 29 C 6.582506 7.054526 8.321393 6.660281 5.505284 30 C 7.540190 7.980322 9.436513 7.705972 6.302365 31 C 8.919210 9.304569 10.739039 9.017138 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149147 2.583524 34 H 2.762397 1.088455 2.830496 4.234386 3.119112 35 H 2.165342 4.181709 3.547709 1.089622 2.745672 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420652 2.734206 3.779309 3.761194 39 H 3.766052 3.875921 2.128357 3.651253 4.959474 40 H 5.136660 5.075878 3.422148 5.617402 6.451576 41 H 5.627213 5.708557 3.420823 5.398475 7.033815 42 H 5.097112 2.872668 3.943416 6.407540 5.614297 43 H 4.949952 5.468412 7.200699 5.791722 3.496113 44 H 6.495968 4.465831 5.024065 7.292690 6.998830 45 H 6.352822 6.887921 8.610013 6.898661 4.855079 46 H 4.569961 5.179308 6.204806 4.639626 3.714092 47 H 8.297605 8.730594 10.426653 8.647375 6.869667 48 H 7.045078 7.476990 8.566706 6.994245 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633691 6.827456 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750574 1.389625 8.158221 2.421363 0.000000 21 C 3.761319 4.310900 6.813604 4.518738 4.991470 22 C 6.653452 7.303322 1.365162 8.000749 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908484 7.807557 1.474510 9.259002 9.174059 25 C 4.884921 4.335527 7.259163 5.552314 5.060294 26 C 9.119625 9.163914 2.508820 10.482840 10.526051 27 C 8.102185 7.584427 2.482817 9.406187 8.956629 28 C 10.312636 10.156689 3.777598 11.669495 11.532984 29 C 9.421284 8.751568 3.760970 10.708814 10.114360 30 C 10.451523 9.975820 4.268980 11.775847 11.350080 31 C 11.800743 11.197004 5.702743 13.111172 12.562357 32 H 2.730160 3.848703 4.308640 3.954467 4.809365 33 H 4.129682 4.489619 3.621856 5.458314 5.741267 34 H 2.886233 4.123281 4.772273 4.158209 5.112109 35 H 4.556612 3.852608 4.095675 5.578570 5.003817 36 H 3.369189 3.012595 5.347120 4.151957 3.854502 37 H 4.537841 4.636412 4.297590 5.499076 5.579844 38 H 4.018975 2.901426 4.941878 5.074517 4.220424 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833551 2.163827 8.933087 3.395037 1.083093 42 H 3.700231 4.808439 7.077994 4.385729 5.369788 43 H 7.573000 8.342653 2.208949 8.908594 9.588878 44 H 5.769248 4.883559 7.970898 6.332152 5.513932 45 H 9.243956 9.555122 2.738253 10.607670 10.889873 46 H 7.337901 6.623296 2.669537 8.598777 7.985539 47 H 11.244594 11.186990 4.651642 12.609340 12.561416 48 H 9.757905 8.831087 4.627893 10.992482 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059392 8.842052 0.000000 24 C 7.796853 2.536422 9.799522 0.000000 25 C 2.090657 7.685062 5.603395 7.941580 0.000000 26 C 8.858007 3.024205 11.097963 1.399388 9.079895 27 C 7.926447 3.767811 9.757178 1.398642 7.711976 28 C 9.884301 4.405458 12.201770 2.419770 9.893002 29 C 9.056014 4.948764 10.991058 2.419813 8.649385 30 C 9.976887 5.208547 12.156853 2.794630 9.699918 31 C 11.201776 6.618676 13.431961 4.228410 10.773483 32 H 4.947213 4.215793 4.824629 5.691174 6.037781 33 H 3.195668 3.839069 6.118456 4.637749 3.873898 34 H 2.645964 4.605472 5.097900 6.031640 4.138473 35 H 6.406639 4.861297 5.736614 4.900057 6.528370 36 H 6.159561 5.777530 4.329355 6.398920 6.583051 37 H 7.008448 4.625873 5.935974 5.362743 7.594562 38 H 3.697147 5.684938 5.120541 5.623552 3.160192 39 H 4.698335 7.295132 3.367642 7.440012 4.282998 40 H 5.025305 8.494586 2.159903 9.968124 6.297045 41 H 5.777229 9.439749 2.140102 9.853654 5.528265 42 H 1.080585 6.936330 5.163041 8.177394 3.149565 43 H 7.617161 1.079287 9.813015 2.940814 8.493921 44 H 3.135119 8.509983 6.189958 8.513128 1.080679 45 H 9.031721 2.727613 11.339837 2.159959 9.481549 46 H 7.302360 4.030904 8.852351 2.142500 6.975290 47 H 10.748565 5.065560 13.191730 3.402125 10.819559 48 H 9.362609 5.889199 11.143592 3.402376 8.723614 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141407 8.073278 7.518856 8.387845 33 H 5.731771 4.917643 6.823766 6.153581 7.008332 34 H 7.067696 6.470539 8.280224 7.775369 8.595845 35 H 6.224291 4.701952 7.166610 5.886422 7.024685 36 H 7.680938 6.375547 8.741107 7.614152 8.715065 37 H 6.504499 5.571583 7.605653 6.821219 7.746790 38 H 6.955611 5.255151 7.803160 6.327473 7.532598 39 H 8.826253 7.037805 9.711298 8.112413 9.396689 40 H 11.132484 10.224391 12.368128 11.554376 12.564774 41 H 11.230627 9.507900 12.165841 10.588780 11.876847 42 H 9.167937 8.470894 10.274694 9.656083 10.499838 43 H 2.913648 4.308262 4.247043 5.307082 5.284612 44 H 9.651637 8.133075 10.353596 8.948775 10.033918 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327272 3.265166 0.000000 34 H 9.959633 2.608902 1.777350 0.000000 35 H 8.271468 3.056879 4.254527 4.738788 0.000000 36 H 9.999292 2.498744 4.718846 4.533598 1.773681 37 H 9.061957 2.475385 4.855802 4.874970 1.772258 38 H 8.700255 4.038326 2.603660 3.470057 3.477680 39 H 10.548641 4.311492 4.531879 4.585642 3.549687 40 H 13.927016 4.477942 6.132912 4.635493 6.447292 41 H 13.026643 5.789062 6.596794 6.113130 5.568032 42 H 11.771223 4.910162 3.575970 2.545158 6.840896 43 H 6.623872 5.149573 4.681492 5.390041 5.915654 44 H 11.009842 6.969149 4.770590 5.190582 7.126344 45 H 4.580013 6.836094 5.939902 7.091066 6.682274 46 H 4.595034 5.574944 4.423404 5.960550 3.854220 47 H 2.673218 8.949865 7.714386 9.121525 8.182252 48 H 2.673265 8.047481 6.637810 8.294724 6.107486 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814117 0.000000 39 H 3.163260 4.707227 2.416142 0.000000 40 H 4.955240 6.143329 6.051619 4.946092 0.000000 41 H 4.522484 6.287176 4.770825 2.497653 4.292754 42 H 6.428768 7.184698 4.526894 5.369504 4.672725 43 H 6.811775 5.584839 6.680566 8.355613 9.334178 44 H 7.266026 8.341989 3.683774 4.666417 7.111644 45 H 7.984723 6.706428 7.484883 9.329378 11.167909 46 H 5.552110 4.969910 4.337140 6.019856 9.470252 47 H 9.723139 8.513997 8.835229 10.768340 13.269626 48 H 7.863732 7.240198 6.406064 8.085244 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244328 0.000000 43 H 10.484357 7.601767 0.000000 44 H 5.792649 4.165204 9.321252 0.000000 45 H 11.664990 9.218090 2.253671 10.135882 0.000000 46 H 8.490699 7.914097 4.778582 7.370157 4.288527 47 H 13.215799 11.090480 4.696741 11.287923 2.452412 48 H 10.533786 10.054229 6.327493 8.902327 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993576905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002941 -0.000002258 2 9 0.000000366 -0.000002087 -0.000000546 3 9 -0.000000181 0.000001319 0.000000409 4 8 -0.000000311 0.000001304 0.000000457 5 7 0.000000146 -0.000001153 0.000002815 6 7 0.000000269 -0.000000325 -0.000001262 7 7 -0.000000201 0.000000466 0.000003159 8 7 0.000000349 -0.000000935 0.000004987 9 7 -0.000000351 0.000002259 -0.000000694 10 6 0.000000145 0.000000086 0.000000205 11 6 0.000000093 -0.000000277 -0.000001349 12 6 0.000000213 -0.000001224 0.000001303 13 6 -0.000000121 0.000000494 -0.000000081 14 6 -0.000000033 0.000000844 -0.000002790 15 6 0.000000339 -0.000001121 -0.000001450 16 6 0.000000040 -0.000000892 0.000000588 17 6 -0.000000518 0.000001891 0.000000391 18 6 -0.000000035 -0.000001076 -0.000001777 19 6 0.000000194 -0.000000422 0.000000081 20 6 -0.000000507 0.000002165 0.000000717 21 6 0.000000025 -0.000001440 0.000004032 22 6 0.000000756 -0.000002672 -0.000001853 23 6 -0.000000236 0.000001127 -0.000000055 24 6 0.000000243 -0.000000446 -0.000001314 25 6 -0.000000445 0.000000225 0.000005362 26 6 0.000000395 -0.000001269 -0.000001728 27 6 -0.000000178 0.000001169 -0.000001153 28 6 0.000000018 -0.000000659 -0.000001292 29 6 -0.000000314 0.000001666 -0.000000571 30 6 -0.000000062 0.000001053 -0.000001331 31 6 -0.000000464 0.000001504 -0.000000595 32 1 0.000000331 -0.000001220 -0.000001883 33 1 0.000000183 -0.000001290 0.000001387 34 1 0.000000303 -0.000002397 0.000001017 35 1 -0.000000285 0.000001957 -0.000002267 36 1 -0.000000188 0.000001489 -0.000002576 37 1 -0.000000046 0.000000695 -0.000003793 38 1 -0.000000309 0.000001615 0.000001722 39 1 -0.000000464 0.000002733 0.000000830 40 1 0.000000241 -0.000001370 -0.000000220 41 1 -0.000000676 0.000003321 0.000000889 42 1 0.000000371 -0.000002754 0.000003594 43 1 0.000000813 -0.000003525 -0.000002141 44 1 -0.000000383 0.000001114 0.000005835 45 1 0.000000510 -0.000002397 -0.000002140 46 1 -0.000000234 0.000001663 -0.000000595 47 1 0.000000323 -0.000001195 -0.000001747 48 1 -0.000000565 0.000002928 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001595 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 0.000000107 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= -3.64D-11 DEPred=-1.78D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00280 0.00346 0.00388 0.00559 Eigenvalues --- 0.00695 0.01011 0.01274 0.01472 0.01537 Eigenvalues --- 0.01831 0.01862 0.02028 0.02110 0.02128 Eigenvalues --- 0.02172 0.02178 0.02199 0.02212 0.02217 Eigenvalues --- 0.02230 0.02234 0.02237 0.02247 0.02268 Eigenvalues --- 0.02282 0.02303 0.02312 0.02322 0.02484 Eigenvalues --- 0.02511 0.02533 0.02981 0.03142 0.03920 Eigenvalues --- 0.04843 0.04952 0.05509 0.05589 0.05688 Eigenvalues --- 0.05833 0.05906 0.06668 0.06700 0.07369 Eigenvalues --- 0.07574 0.08194 0.08485 0.09365 0.12494 Eigenvalues --- 0.14410 0.15225 0.15323 0.15959 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16040 0.16084 0.16163 0.16599 0.16836 Eigenvalues --- 0.17986 0.18992 0.20090 0.21979 0.22160 Eigenvalues --- 0.22784 0.22829 0.23174 0.23959 0.24050 Eigenvalues --- 0.24239 0.24628 0.24867 0.24935 0.25024 Eigenvalues --- 0.25071 0.25820 0.25970 0.26663 0.27472 Eigenvalues --- 0.27823 0.28679 0.29431 0.30857 0.31540 Eigenvalues --- 0.32246 0.32584 0.34016 0.34577 0.34708 Eigenvalues --- 0.34761 0.34811 0.34938 0.35066 0.35233 Eigenvalues --- 0.35499 0.35523 0.35541 0.35602 0.35629 Eigenvalues --- 0.35700 0.35748 0.35774 0.36086 0.36197 Eigenvalues --- 0.36510 0.40546 0.42163 0.42383 0.42853 Eigenvalues --- 0.43243 0.43723 0.45593 0.46140 0.46429 Eigenvalues --- 0.46850 0.47096 0.47788 0.47923 0.48127 Eigenvalues --- 0.48830 0.49121 0.50160 0.50319 0.52045 Eigenvalues --- 0.52857 0.53570 0.55602 0.56394 0.61732 Eigenvalues --- 0.64337 0.66907 1.29936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.81294261D-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= 1.00803188D-03 Quartic linear search produced a step of -0.18606. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66205 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.496658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742079 2.564963 2 9 0 -3.544100 -1.096300 1.742067 3 9 0 -7.012063 -1.095435 -1.396311 4 8 0 -0.865225 0.259260 -1.277705 5 7 0 -2.115864 2.041377 0.698016 6 7 0 1.541444 -1.027607 0.241453 7 7 0 -1.825199 2.732963 -0.428547 8 7 0 -3.466580 3.760615 0.715349 9 7 0 8.631456 0.989094 -1.646311 10 6 0 -1.554561 -0.222016 -0.147392 11 6 0 -0.891110 -1.573633 0.259092 12 6 0 -1.418857 0.803645 1.001176 13 6 0 -3.034120 -0.459185 -0.479892 14 6 0 -0.807404 -2.533733 -0.931436 15 6 0 0.474804 -1.398874 0.874060 16 6 0 -3.958747 -0.882437 0.470407 17 6 0 -3.520391 -0.262417 -1.771220 18 6 0 2.647328 -0.984043 1.066486 19 6 0 -5.295156 -1.103943 0.198063 20 6 0 -4.854910 -0.471503 -2.097411 21 6 0 -3.096833 2.668732 1.361325 22 6 0 2.403781 -1.338304 2.362191 23 6 0 -5.719126 -0.888626 -1.101631 24 6 0 3.943462 -0.568815 0.499209 25 6 0 -2.662896 3.751169 -0.373863 26 6 0 5.124087 -0.627903 1.248156 27 6 0 4.002219 -0.102791 -0.818201 28 6 0 6.330484 -0.227858 0.702085 29 6 0 5.204162 0.298892 -1.375148 30 6 0 6.375553 0.238901 -0.615459 31 6 0 7.623702 0.653840 -1.186136 32 1 0 -1.536249 -2.013695 1.023194 33 1 0 -0.361583 1.030399 1.145493 34 1 0 -1.832992 0.414635 1.929561 35 1 0 -0.149595 -2.126553 -1.698748 36 1 0 -1.795161 -2.698605 -1.365861 37 1 0 -0.410393 -3.497923 -0.606855 38 1 0 -1.056850 1.213255 -1.356943 39 1 0 -2.821382 0.056158 -2.533928 40 1 0 -5.975935 -1.431700 0.973051 41 1 0 -5.224410 -0.316789 -3.103703 42 1 0 -3.499210 2.303492 2.295325 43 1 0 3.089955 -1.379077 3.194275 44 1 0 -2.689077 4.508815 -1.144029 45 1 0 5.108150 -0.995853 2.267418 46 1 0 3.089261 -0.059000 -1.398351 47 1 0 7.239652 -0.278022 1.289795 48 1 0 5.240072 0.660298 -2.396347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623200 4.258278 6.295465 0.000000 5 N 5.099196 3.602071 6.180499 2.939985 0.000000 6 N 2.557090 5.302765 8.709153 3.123447 4.796146 7 N 5.967286 4.725403 6.518954 2.786006 1.353484 8 N 7.173804 4.964854 6.372658 4.795706 2.186438 9 N 9.345741 12.809143 15.783772 9.531814 11.050251 10 C 3.869016 2.879704 5.666303 1.408694 2.480468 11 C 2.834100 3.076592 6.358860 2.392052 3.842001 12 C 3.690725 2.945398 6.374826 2.407523 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912641 14 C 3.907791 4.086971 6.386126 2.814969 5.029792 15 C 1.746878 4.122690 7.829421 3.029057 4.310207 16 C 5.222998 1.354544 3.585071 3.732191 3.463628 17 C 6.261879 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229188 9.969032 4.402166 5.654815 19 C 6.521447 2.334567 2.343047 4.864206 4.500099 20 C 7.398973 4.104898 2.352475 4.138057 4.650952 21 C 5.973843 3.810574 6.091185 4.213087 1.340094 22 C 1.716314 5.985016 10.141176 5.146597 5.883785 23 C 7.483056 3.586152 1.342122 4.990891 4.980677 24 C 3.981810 7.608319 11.130761 5.192938 6.600610 25 C 7.102587 5.362055 6.591678 4.030134 2.090827 26 C 4.703767 8.694872 12.429719 6.560403 7.735929 27 C 4.972218 8.030502 11.074022 4.902473 6.657876 28 C 6.076776 9.967104 13.534383 7.478976 8.745870 29 C 6.288667 9.391255 12.295558 6.070298 7.804937 30 C 6.760815 10.283005 13.476588 7.271028 8.779424 31 C 8.190624 11.677207 14.741430 8.498586 10.016708 32 H 2.769235 2.321607 6.056545 3.303140 4.109173 33 H 3.306467 3.873907 7.430264 2.592335 2.073599 34 H 3.422969 2.290408 6.337548 3.353696 2.059857 35 H 4.374099 4.941993 6.946088 2.526164 5.194452 36 H 4.778497 3.909653 5.457760 3.101857 5.179756 37 H 3.805958 4.594056 7.069458 3.843609 5.940973 38 H 5.231908 4.596120 6.387188 0.976271 2.455637 39 H 6.478649 4.487161 4.492454 2.333644 3.858019 40 H 6.916787 2.572489 2.607779 5.834775 5.199813 41 H 8.356735 5.187733 2.591753 4.761155 5.447667 42 H 5.871815 3.444806 6.125440 4.887055 2.129260 43 H 2.452044 6.797026 11.099762 6.190817 6.710542 44 H 8.040140 6.362226 7.082335 4.626340 3.132084 45 H 4.433533 8.668766 12.662242 7.058641 7.992131 46 H 4.901232 7.412131 10.154356 3.969106 5.991633 47 H 6.775761 10.824205 14.525656 8.518789 9.656888 48 H 7.110882 9.867815 12.417628 6.219875 8.098905 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609140 10.670786 12.634130 0.000000 10 C 3.222642 2.980636 4.501276 10.366701 0.000000 11 C 2.493145 4.460060 5.940994 10.043774 1.559572 12 C 3.562870 2.435465 3.608121 10.394824 1.545835 13 C 4.666822 3.413787 4.407078 11.812863 1.534895 14 C 3.026742 5.387661 7.028650 10.100170 2.552842 15 C 1.294509 4.904985 6.494615 8.864854 2.558648 16 C 5.506868 4.293165 4.675485 12.903346 2.568647 17 C 5.500777 3.694422 4.729768 12.216762 2.550087 18 C 1.380420 6.004561 7.746931 6.860199 4.439600 19 C 6.837164 5.211055 5.222566 14.203276 3.858652 20 C 6.833219 4.715173 5.267817 13.572727 3.841501 21 C 6.035780 2.196547 1.321441 12.223740 3.607111 22 C 2.310345 6.499824 7.948094 7.763299 4.817944 23 C 7.385056 5.360188 5.476388 14.483153 4.324182 24 C 2.458987 6.711179 8.584835 5.385873 5.546766 25 C 6.394669 1.319648 1.353653 11.696606 4.131089 26 C 3.742799 7.899324 9.661393 4.826413 6.834956 27 C 2.834355 6.492468 8.547552 4.827817 5.598393 28 C 4.877160 8.749854 10.577833 3.505768 7.930673 29 C 4.217642 7.498844 9.567416 3.506602 6.889053 30 C 5.070202 8.573658 10.537603 2.591244 7.957275 31 C 6.469864 9.704557 11.673133 1.157465 9.278287 32 H 3.325008 4.972102 6.096195 10.932759 2.140261 33 H 2.945198 2.741988 4.156935 9.416509 2.159465 34 H 4.039380 3.306868 3.916439 11.073461 2.190110 35 H 2.798512 5.294899 7.175583 9.317557 2.829822 36 H 4.063080 5.511932 6.989034 11.063097 2.770569 37 H 3.260637 6.391980 7.985917 10.147356 3.500256 38 H 3.785163 1.939534 4.073111 9.695218 1.941837 39 H 5.283137 3.548281 4.969616 11.525005 2.716206 40 H 7.563697 6.044626 5.772643 15.036528 4.718822 41 H 7.581036 5.292645 5.856650 13.993368 4.713444 42 H 6.381442 3.225870 2.149558 12.822527 4.015808 43 H 3.352698 7.361553 8.691931 7.729666 5.837556 44 H 7.104142 2.100440 2.149790 11.865715 4.966001 45 H 4.102065 8.321275 9.927683 5.627697 7.128943 46 H 2.454159 5.734762 7.876308 5.645876 4.812125 47 H 5.842129 9.705166 11.457049 3.487609 8.911050 48 H 4.846325 7.621433 9.751943 3.488861 7.211332 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525982 2.529305 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907439 3.876694 2.488328 0.000000 16 C 3.151635 3.094452 1.391814 3.823991 4.481743 17 C 3.571355 3.638560 1.393810 3.636539 4.924493 18 C 3.676961 4.442291 5.911482 4.281168 2.220129 19 C 4.429442 4.394267 2.446961 4.843551 5.816906 20 C 4.741256 4.799345 2.435528 4.689840 6.172156 21 C 4.906912 2.534533 3.630135 6.128937 5.435019 22 C 3.915956 4.588341 6.198473 4.752761 2.437039 23 C 5.062661 5.077194 2.789307 5.182698 6.521386 24 C 4.943723 5.557885 7.046794 5.336513 3.586238 25 C 5.647422 3.482279 4.228018 6.576757 6.158362 26 C 6.168893 6.702271 8.340921 6.600408 4.727597 27 C 5.221935 5.789631 7.053478 5.390248 4.121437 28 C 7.359264 7.823410 9.441737 7.676906 5.974098 29 C 6.582509 7.054507 8.321385 6.660297 5.505286 30 C 7.540192 7.980305 9.436506 7.705985 6.302365 31 C 8.919212 9.304550 10.739031 9.017152 7.717823 32 H 1.092570 2.819870 2.630472 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149147 2.583522 34 H 2.762394 1.088455 2.830501 4.234384 3.119106 35 H 2.165341 4.181708 3.547705 1.089622 2.745675 36 H 2.173326 4.243846 2.708313 1.091592 3.443732 37 H 2.164220 4.701729 4.016714 1.092077 2.717111 38 H 3.225800 2.420652 2.734205 3.779312 3.761191 39 H 3.766050 3.875923 2.128356 3.651249 4.959470 40 H 5.136665 5.075876 3.422148 5.617407 6.451582 41 H 5.627214 5.708559 3.420823 5.398475 7.033815 42 H 5.097110 2.872670 3.943415 6.407538 5.614294 43 H 4.949953 5.468395 7.200695 5.791730 3.496113 44 H 6.495968 4.465831 5.024058 7.292692 6.998830 45 H 6.352819 6.887915 8.610011 6.898660 4.855076 46 H 4.569965 5.179287 6.204798 4.639645 3.714095 47 H 8.297604 8.730583 10.426649 8.647381 6.869666 48 H 7.045083 7.476968 8.566697 6.994266 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827451 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750575 1.389625 8.158218 2.421363 0.000000 21 C 3.761307 4.310901 6.813594 4.518725 4.991469 22 C 6.653453 7.303318 1.365162 8.000751 8.563177 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908483 7.807550 1.474510 9.259002 9.174053 25 C 4.884908 4.335525 7.259154 5.552297 5.060287 26 C 9.119625 9.163908 2.508819 10.482840 10.526047 27 C 8.102182 7.584418 2.482817 9.406183 8.956622 28 C 10.312635 10.156681 3.777598 11.669493 11.532978 29 C 9.421280 8.751558 3.760971 10.708810 10.114351 30 C 10.451520 9.975811 4.268980 11.775844 11.350073 31 C 11.800738 11.196994 5.702742 13.111167 12.562348 32 H 2.730168 3.848707 4.308639 3.954475 4.809370 33 H 4.129682 4.489617 3.621845 5.458313 5.741265 34 H 2.886237 4.123288 4.772260 4.158214 5.112117 35 H 4.556610 3.852600 4.095684 5.578568 5.003810 36 H 3.369191 3.012598 5.347125 4.151960 3.854506 37 H 4.537849 4.636414 4.297595 5.499086 5.579848 38 H 4.018973 2.901426 4.941868 5.074514 4.220423 39 H 3.346728 1.082510 6.629614 3.863828 2.145742 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833552 2.163827 8.933083 3.395037 1.083093 42 H 3.700223 4.808444 7.077984 4.385720 5.369791 43 H 7.573000 8.342647 2.208949 8.908596 9.588875 44 H 5.769234 4.883555 7.970889 6.332134 5.513922 45 H 9.243957 9.555116 2.738251 10.607671 10.889868 46 H 7.337897 6.623286 2.669538 8.598773 7.985531 47 H 11.244592 11.186983 4.651642 12.609339 12.561410 48 H 9.757899 8.831076 4.627893 10.992477 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878577 0.000000 23 C 5.059384 8.842053 0.000000 24 C 7.796839 2.536421 9.799519 0.000000 25 C 2.090657 7.685048 5.603382 7.941567 0.000000 26 C 8.857998 3.024203 11.097961 1.399388 9.079886 27 C 7.926425 3.767810 9.757173 1.398642 7.711953 28 C 9.884287 4.405455 12.201766 2.419770 9.892988 29 C 9.055988 4.948762 10.991052 2.419813 8.649358 30 C 9.976865 5.208545 12.156847 2.794630 9.699895 31 C 11.201750 6.618673 13.431955 4.228409 10.773455 32 H 4.947208 4.215793 4.824636 5.691174 6.037777 33 H 3.195670 3.839056 6.118455 4.637735 3.873897 34 H 2.645966 4.605455 5.097906 6.031626 4.138473 35 H 6.406638 4.861306 5.736609 4.900069 6.528370 36 H 6.159561 5.777535 4.329358 6.398928 6.583055 37 H 7.008446 4.625880 5.935981 5.362751 7.594563 38 H 3.697150 5.684926 5.120538 5.623539 3.160196 39 H 4.698341 7.295125 3.367642 7.440002 4.283002 40 H 5.025288 8.494591 2.159903 9.968126 6.297025 41 H 5.777231 9.439746 2.140102 9.853647 5.528261 42 H 1.080585 6.936315 5.163037 8.177380 3.149564 43 H 7.617139 1.079287 9.813015 2.940813 8.493900 44 H 3.135118 8.509970 6.189941 8.513115 1.080679 45 H 9.031717 2.727611 11.339836 2.159958 9.481547 46 H 7.302334 4.030904 8.852344 2.142500 6.975262 47 H 10.748553 5.065558 13.191727 3.402125 10.819547 48 H 9.362579 5.889197 11.143584 3.402376 8.723579 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141410 8.073278 7.518859 8.387847 33 H 5.731761 4.917620 6.823751 6.153556 7.008311 34 H 7.067684 6.470520 8.280208 7.775348 8.595826 35 H 6.224300 4.701971 7.166621 5.886443 7.024702 36 H 7.680942 6.375563 8.741115 7.614171 8.715079 37 H 6.504502 5.571601 7.605661 6.821239 7.746805 38 H 6.955600 5.255131 7.803147 6.327452 7.532580 39 H 8.826243 7.037792 9.711287 8.112400 9.396676 40 H 11.132486 10.224390 12.368129 11.554373 12.564773 41 H 11.230621 9.507892 12.165834 10.588771 11.876838 42 H 9.167927 8.470873 10.274679 9.656059 10.499816 43 H 2.913646 4.308259 4.247039 5.307078 5.284607 44 H 9.651629 8.133051 10.353583 8.948747 10.033895 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327249 3.265165 0.000000 34 H 9.959611 2.608897 1.777350 0.000000 35 H 8.271487 3.056880 4.254526 4.738786 0.000000 36 H 9.999309 2.498744 4.718847 4.533597 1.773681 37 H 9.061975 2.475388 4.855801 4.874968 1.772259 38 H 8.700235 4.038326 2.603655 3.470058 3.477680 39 H 10.548628 4.311493 4.531876 4.585647 3.549676 40 H 13.927013 4.477951 6.132912 4.635498 6.447291 41 H 13.026633 5.789067 6.596793 6.113137 5.568024 42 H 11.771198 4.910156 3.575973 2.545161 6.840894 43 H 6.623867 5.149573 4.681474 5.390021 5.915664 44 H 11.009814 6.969146 4.770588 5.190582 7.126344 45 H 4.580013 6.836090 5.939898 7.091056 6.682277 46 H 4.595033 5.574949 4.423376 5.960529 3.854245 47 H 2.673218 8.949864 7.714374 9.121510 8.182262 48 H 2.673265 8.047485 6.637782 8.294702 6.107511 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980934 4.814118 0.000000 39 H 3.163262 4.707225 2.416142 0.000000 40 H 4.955242 6.143341 6.051616 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428767 7.184696 4.526898 5.369511 4.672711 43 H 6.811781 5.584850 6.680551 8.355604 9.334183 44 H 7.266030 8.341990 3.683777 4.666420 7.111623 45 H 7.984721 6.706423 7.484876 9.329369 11.167913 46 H 5.552130 4.969933 4.337116 6.019842 9.470250 47 H 9.723146 8.514002 8.835217 10.768330 13.269628 48 H 7.863754 7.240223 6.406040 8.085231 11.896559 41 42 43 44 45 41 H 0.000000 42 H 6.244333 0.000000 43 H 10.484353 7.601745 0.000000 44 H 5.792641 4.165204 9.321232 0.000000 45 H 11.664984 9.218085 2.253671 10.135880 0.000000 46 H 8.490689 7.914074 4.778580 7.370128 4.288527 47 H 13.215792 11.090467 4.696738 11.287912 2.452413 48 H 10.533776 10.054200 6.327489 8.902291 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746829 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3002686799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2248 2048. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000695 -0.000002961 -0.000002029 2 9 0.000000444 -0.000002173 -0.000000457 3 9 -0.000000326 0.000001265 0.000000340 4 8 -0.000000361 0.000001389 0.000000505 5 7 -0.000000444 -0.000001079 0.000002777 6 7 0.000000070 0.000000088 -0.000001431 7 7 -0.000000142 0.000000251 0.000003798 8 7 -0.000000159 -0.000000954 0.000005173 9 7 -0.000000366 0.000002113 -0.000000634 10 6 -0.000000064 0.000000191 0.000000184 11 6 0.000000100 -0.000000377 -0.000001504 12 6 0.000000424 -0.000000957 0.000001351 13 6 -0.000000183 0.000000351 0.000000366 14 6 -0.000000083 0.000001065 -0.000002567 15 6 0.000000200 -0.000001060 -0.000001607 16 6 0.000000206 -0.000000644 -0.000000222 17 6 -0.000000273 0.000001876 0.000000717 18 6 0.000000264 -0.000001198 -0.000001560 19 6 0.000000165 -0.000000475 -0.000000001 20 6 -0.000000408 0.000002218 0.000000578 21 6 0.000000697 -0.000001793 0.000003954 22 6 0.000000563 -0.000002714 -0.000001904 23 6 -0.000000168 0.000000985 0.000000434 24 6 0.000000091 -0.000000427 -0.000001443 25 6 -0.000000177 0.000000434 0.000004831 26 6 0.000000311 -0.000001167 -0.000001650 27 6 -0.000000185 0.000000969 -0.000000849 28 6 0.000000209 -0.000000592 -0.000001495 29 6 -0.000000314 0.000001748 -0.000000730 30 6 -0.000000155 0.000000874 -0.000000967 31 6 -0.000000247 0.000001698 -0.000000851 32 1 0.000000207 -0.000001292 -0.000001973 33 1 0.000000179 -0.000001368 0.000001527 34 1 0.000000315 -0.000002298 0.000000847 35 1 -0.000000247 0.000001904 -0.000002304 36 1 -0.000000171 0.000001510 -0.000002596 37 1 -0.000000016 0.000000653 -0.000003810 38 1 -0.000000312 0.000001445 0.000001724 39 1 -0.000000575 0.000002784 0.000000787 40 1 0.000000261 -0.000001394 -0.000000269 41 1 -0.000000681 0.000003341 0.000000845 42 1 0.000000373 -0.000002790 0.000003385 43 1 0.000000720 -0.000003615 -0.000002188 44 1 -0.000000409 0.000001217 0.000005809 45 1 0.000000536 -0.000002387 -0.000002162 46 1 -0.000000315 0.000001689 -0.000000640 47 1 0.000000282 -0.000001223 -0.000001804 48 1 -0.000000533 0.000002880 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005809 RMS 0.000001593 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 0.000000091 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -1.82D-12 DEPred=-3.50D-12 R= 5.20D-01 Trust test= 5.20D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00294 0.00308 0.00374 0.00539 Eigenvalues --- 0.00669 0.01010 0.01287 0.01500 0.01527 Eigenvalues --- 0.01831 0.01869 0.02052 0.02112 0.02132 Eigenvalues --- 0.02173 0.02179 0.02199 0.02213 0.02217 Eigenvalues --- 0.02231 0.02236 0.02246 0.02254 0.02269 Eigenvalues --- 0.02292 0.02304 0.02313 0.02333 0.02483 Eigenvalues --- 0.02512 0.02535 0.02956 0.03042 0.03917 Eigenvalues --- 0.04907 0.04962 0.05512 0.05594 0.05692 Eigenvalues --- 0.05851 0.05967 0.06703 0.06856 0.07363 Eigenvalues --- 0.07581 0.08234 0.08556 0.09350 0.12606 Eigenvalues --- 0.14595 0.15342 0.15635 0.15963 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16047 0.16090 0.16192 0.16610 0.16957 Eigenvalues --- 0.17952 0.19057 0.20349 0.21984 0.22201 Eigenvalues --- 0.22806 0.23003 0.23209 0.23931 0.24070 Eigenvalues --- 0.24240 0.24607 0.24853 0.24944 0.25058 Eigenvalues --- 0.25112 0.25822 0.25977 0.26850 0.27494 Eigenvalues --- 0.27961 0.28726 0.29448 0.31055 0.31576 Eigenvalues --- 0.32500 0.32812 0.34081 0.34581 0.34707 Eigenvalues --- 0.34764 0.34799 0.34967 0.35071 0.35285 Eigenvalues --- 0.35491 0.35524 0.35545 0.35622 0.35636 Eigenvalues --- 0.35707 0.35771 0.35800 0.36079 0.36192 Eigenvalues --- 0.36503 0.40600 0.42162 0.42533 0.42890 Eigenvalues --- 0.43251 0.44209 0.45426 0.46102 0.46462 Eigenvalues --- 0.46903 0.47107 0.47798 0.47998 0.48129 Eigenvalues --- 0.49005 0.49151 0.50236 0.50666 0.52260 Eigenvalues --- 0.52880 0.53473 0.55690 0.56469 0.61742 Eigenvalues --- 0.64188 0.66873 1.30217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.62027322D-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: 0.41059 0.58941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66205 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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-3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00001 0.01305 D103 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 0.00000 -0.00000 -0.00001 -0.00001 -3.12923 D105 3.13693 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.865830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747998 -1.742112 2.564940 2 9 0 -3.544083 -1.096317 1.742068 3 9 0 -7.012081 -1.095433 -1.396272 4 8 0 -0.865240 0.259253 -1.277727 5 7 0 -2.115850 2.041374 0.698006 6 7 0 1.541440 -1.027606 0.241443 7 7 0 -1.825205 2.732950 -0.428567 8 7 0 -3.466523 3.760645 0.715377 9 7 0 8.631458 0.989111 -1.646280 10 6 0 -1.554565 -0.222022 -0.147408 11 6 0 -0.891113 -1.573641 0.259066 12 6 0 -1.418849 0.803637 1.001161 13 6 0 -3.034128 -0.459190 -0.479893 14 6 0 -0.807402 -2.533729 -0.931470 15 6 0 0.474799 -1.398888 0.874041 16 6 0 -3.958745 -0.882447 0.470413 17 6 0 -3.520413 -0.262415 -1.771215 18 6 0 2.647321 -0.984050 1.066481 19 6 0 -5.295157 -1.103950 0.198083 20 6 0 -4.854936 -0.471498 -2.097392 21 6 0 -3.096781 2.668756 1.361346 22 6 0 2.403770 -1.338331 2.362180 23 6 0 -5.719141 -0.888626 -1.101605 24 6 0 3.943456 -0.568813 0.499213 25 6 0 -2.662876 3.751176 -0.373861 26 6 0 5.124068 -0.627844 1.248185 27 6 0 4.002228 -0.102840 -0.818214 28 6 0 6.330467 -0.227794 0.702120 29 6 0 5.204172 0.298848 -1.375155 30 6 0 6.375550 0.238912 -0.615442 31 6 0 7.623702 0.653855 -1.186112 32 1 0 -1.536254 -2.013712 1.023161 33 1 0 -0.361574 1.030383 1.145476 34 1 0 -1.832985 0.414627 1.929546 35 1 0 -0.149585 -2.126545 -1.698774 36 1 0 -1.795156 -2.698593 -1.365904 37 1 0 -0.410398 -3.497925 -0.606897 38 1 0 -1.056867 1.213249 -1.356964 39 1 0 -2.821412 0.056163 -2.533930 40 1 0 -5.975927 -1.431711 0.973077 41 1 0 -5.224446 -0.316779 -3.103680 42 1 0 -3.499137 2.303529 2.295360 43 1 0 3.089941 -1.379117 3.194266 44 1 0 -2.689063 4.508819 -1.144029 45 1 0 5.108121 -0.995748 2.267463 46 1 0 3.089280 -0.059090 -1.398383 47 1 0 7.239624 -0.277914 1.289850 48 1 0 5.240094 0.660213 -2.396368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417707 0.000000 3 F 8.736603 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099200 3.602085 6.180504 2.939984 0.000000 6 N 2.557090 5.302748 8.709158 3.123458 4.796130 7 N 5.967298 4.725408 6.518945 2.785997 1.353484 8 N 7.173800 4.964896 6.372718 4.795715 2.186438 9 N 9.345742 12.809126 15.783794 9.531830 11.050230 10 C 3.869018 2.879704 5.666303 1.408693 2.480470 11 C 2.834100 3.076586 6.358859 2.392051 3.842003 12 C 3.690728 2.945401 6.374825 2.407524 1.452483 13 C 5.022089 2.367086 4.131424 2.420078 2.912645 14 C 3.907789 4.086978 6.386140 2.814959 5.029792 15 C 1.746878 4.122673 7.829418 3.029066 4.310204 16 C 5.222978 1.354544 3.585072 3.732191 3.463638 17 C 6.261876 3.610971 3.609189 2.750566 3.657498 18 C 2.535245 6.229165 9.969032 4.402181 5.654800 19 C 6.521425 2.334567 2.343047 4.864207 4.500109 20 C 7.398964 4.104898 2.352476 4.138058 4.650954 21 C 5.973836 3.810617 6.091235 4.213097 1.340094 22 C 1.716314 5.984987 10.141164 5.146613 5.883779 23 C 7.483039 3.586152 1.342122 4.990892 4.980683 24 C 3.981810 7.608297 11.130767 5.192954 6.600590 25 C 7.102593 5.362077 6.591702 4.030136 2.090827 26 C 4.703767 8.694840 12.429719 6.560410 7.735880 27 C 4.972219 8.030495 11.074042 4.902500 6.657887 28 C 6.076777 9.967074 13.534387 7.478984 8.745823 29 C 6.288669 9.391248 12.295581 6.070323 7.804942 30 C 6.760816 10.282987 13.476604 7.271044 8.779402 31 C 8.190626 11.677190 14.741449 8.498602 10.016686 32 H 2.769234 2.321599 6.056532 3.303138 4.109183 33 H 3.306472 3.873905 7.430264 2.592342 2.073600 34 H 3.422970 2.290405 6.337537 3.353696 2.059857 35 H 4.374095 4.942001 6.946118 2.526158 5.194449 36 H 4.778497 3.909670 5.457779 3.101834 5.179755 37 H 3.805957 4.594054 7.069463 3.843603 5.940974 38 H 5.231924 4.596122 6.387185 0.976272 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858016 40 H 6.916758 2.572489 2.607779 5.834775 5.199824 41 H 8.356729 5.187733 2.591753 4.761155 5.447667 42 H 5.871800 3.444866 6.125509 4.887068 2.129260 43 H 2.452043 6.796995 11.099746 6.190835 6.710540 44 H 8.040148 6.362245 7.082355 4.626339 3.132084 45 H 4.433534 8.668725 12.662234 7.058643 7.992063 46 H 4.901234 7.412137 10.154383 3.969147 5.991676 47 H 6.775762 10.824169 14.525657 8.518792 9.656826 48 H 7.110884 9.867817 12.417660 6.219905 8.098930 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944902 2.249154 0.000000 9 N 7.609140 10.670782 12.634080 0.000000 10 C 3.222641 2.980630 4.501291 10.366702 0.000000 11 C 2.493145 4.460055 5.941008 10.043774 1.559572 12 C 3.562855 2.435467 3.608121 10.394808 1.545835 13 C 4.666824 3.413778 4.407113 11.812871 1.534895 14 C 3.026745 5.387647 7.028669 10.100170 2.552841 15 C 1.294509 4.904986 6.494611 8.864854 2.558649 16 C 5.506862 4.293163 4.675531 12.903346 2.568647 17 C 5.500788 3.694407 4.729805 12.216788 2.550087 18 C 1.380420 6.004560 7.746902 6.860200 4.439600 19 C 6.837160 5.211052 5.222622 14.203281 3.858652 20 C 6.833229 4.715160 5.267865 13.572756 3.841501 21 C 6.035757 2.196546 1.321441 12.223690 3.607127 22 C 2.310344 6.499833 7.948073 7.763301 4.817945 23 C 7.385060 5.360180 5.476443 14.483171 4.324182 24 C 2.458988 6.711174 8.584796 5.385874 5.546766 25 C 6.394656 1.319648 1.353654 11.696582 4.131094 26 C 3.742802 7.899293 9.661314 4.826412 6.834947 27 C 2.834351 6.492496 8.547553 4.827817 5.598404 28 C 4.877162 8.749825 10.577752 3.505767 7.930665 29 C 4.217639 7.498868 9.567410 3.506602 6.889063 30 C 5.070202 8.573654 10.537557 2.591244 7.957276 31 C 6.469864 9.704553 11.673084 1.157465 9.278289 32 H 3.325009 4.972103 6.096218 10.932759 2.140262 33 H 2.945175 2.742000 4.156925 9.416487 2.159466 34 H 4.039366 3.306868 3.916438 11.073443 2.190109 35 H 2.798512 5.294886 7.175598 9.317553 2.829825 36 H 4.063082 5.511911 6.989060 11.063095 2.770563 37 H 3.260647 6.391970 7.985934 10.147363 3.500255 38 H 3.785172 1.939524 4.073116 9.695235 1.941837 39 H 5.283155 3.548262 4.969643 11.525040 2.716206 40 H 7.563689 6.044625 5.772701 15.036526 4.718822 41 H 7.581051 5.292628 5.856695 13.993407 4.713444 42 H 6.381415 3.225870 2.149558 12.822463 4.015829 43 H 3.352698 7.361567 8.691909 7.729670 5.837558 44 H 7.104132 2.100440 2.149790 11.865698 4.966004 45 H 4.102071 8.321224 9.927576 5.627696 7.128929 46 H 2.454152 5.734822 7.876351 5.645876 4.812149 47 H 5.842132 9.705122 11.456945 3.487609 8.911038 48 H 4.846320 7.621478 9.751965 3.488862 7.211348 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076678 0.000000 15 C 1.508127 2.907435 3.876692 2.488328 0.000000 16 C 3.151632 3.094453 1.391813 3.824000 4.481734 17 C 3.571356 3.638558 1.393810 3.636547 4.924497 18 C 3.676961 4.442277 5.911481 4.281171 2.220129 19 C 4.429439 4.394267 2.446961 4.843563 5.816897 20 C 4.741256 4.799343 2.435528 4.689851 6.172158 21 C 4.906926 2.534533 3.630169 6.128957 5.435014 22 C 3.915956 4.588335 6.198468 4.752761 2.437038 23 C 5.062660 5.077192 2.789307 5.182711 6.521383 24 C 4.943724 5.557867 7.046797 5.336516 3.586238 25 C 5.647426 3.482280 4.228032 6.576758 6.158362 26 C 6.168897 6.702233 8.340915 6.600426 4.727599 27 C 5.221932 5.789638 7.053493 5.390231 4.121435 28 C 7.359267 7.823374 9.441734 7.676921 5.974099 29 C 6.582506 7.054510 8.321400 6.660283 5.505285 30 C 7.540193 7.980288 9.436513 7.705986 6.302366 31 C 8.919212 9.304533 10.739039 9.017152 7.717823 32 H 1.092570 2.819880 2.630464 2.149937 2.108217 33 H 2.801263 1.090904 3.464563 4.149140 2.583516 34 H 2.762397 1.088456 2.830494 4.234388 3.119102 35 H 2.165341 4.181704 3.547722 1.089622 2.745672 36 H 2.173325 4.243845 2.708319 1.091592 3.443732 37 H 2.164219 4.701729 4.016715 1.092077 2.717114 38 H 3.225800 2.420654 2.734203 3.779302 3.761202 39 H 3.766052 3.875921 2.128357 3.651254 4.959480 40 H 5.136662 5.075877 3.422148 5.617419 6.451570 41 H 5.627215 5.708557 3.420823 5.398485 7.033820 42 H 5.097130 2.872669 3.943460 6.407569 5.614286 43 H 4.949952 5.468392 7.200690 5.791728 3.496113 44 H 6.495970 4.465833 5.024068 7.292690 6.998831 45 H 6.352827 6.887862 8.609999 6.898693 4.855081 46 H 4.569959 5.179318 6.204823 4.639609 3.714092 47 H 8.297608 8.730536 10.426641 8.647404 6.869668 48 H 7.045078 7.476984 8.566719 6.994240 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633681 6.827461 0.000000 19 C 1.381747 2.781373 7.990709 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761354 4.310935 6.813563 4.518777 4.991510 22 C 6.653436 7.303321 1.365162 8.000733 8.563177 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908475 7.807565 1.474510 9.258996 9.174068 25 C 4.884929 4.335537 7.259141 5.552322 5.060303 26 C 9.119608 9.163917 2.508820 10.482826 10.526056 27 C 8.102187 7.584445 2.482817 9.406192 8.956649 28 C 10.312620 10.156694 3.777598 11.669483 11.532991 29 C 9.421286 8.751587 3.760971 10.708820 10.114381 30 C 10.451516 9.975833 4.268981 11.775844 11.350096 31 C 11.800736 11.197017 5.702743 13.111170 12.562374 32 H 2.730157 3.848697 4.308639 3.954462 4.809358 33 H 4.129681 4.489619 3.621826 5.458312 5.741267 34 H 2.886230 4.123279 4.772245 4.158205 5.112107 35 H 4.556627 3.852624 4.095682 5.578591 5.003839 36 H 3.369208 3.012599 5.347126 4.151981 3.854513 37 H 4.537851 4.636417 4.297604 5.499089 5.579852 38 H 4.018973 2.901422 4.941883 5.074513 4.220419 39 H 3.346728 1.082510 6.629633 3.863828 2.145742 40 H 2.150206 3.863669 8.635365 1.082354 3.406818 41 H 3.833552 2.163827 8.933096 3.395037 1.083093 42 H 3.700285 4.808488 7.077942 4.385792 5.369845 43 H 7.572980 8.342650 2.208950 8.908574 9.588873 44 H 5.769251 4.883562 7.970882 6.332154 5.513934 45 H 9.243932 9.555119 2.738253 10.607649 10.889871 46 H 7.337913 6.623321 2.669538 8.598791 7.985565 47 H 11.244572 11.186991 4.651642 12.609323 12.561420 48 H 9.757913 8.831112 4.627893 10.992495 10.162666 21 22 23 24 25 21 C 0.000000 22 C 6.878552 0.000000 23 C 5.059433 8.842043 0.000000 24 C 7.796798 2.536422 9.799524 0.000000 25 C 2.090657 7.685044 5.603404 7.941548 0.000000 26 C 8.857919 3.024202 11.097959 1.399388 9.079832 27 C 7.926421 3.767813 9.757191 1.398642 7.711971 28 C 9.884209 4.405456 12.201769 2.419770 9.892934 29 C 9.055977 4.948765 10.991073 2.419813 8.649370 30 C 9.976818 5.208547 12.156860 2.794630 9.699872 31 C 11.201701 6.618676 13.431971 4.228410 10.773432 32 H 4.947233 4.215792 4.824624 5.691175 6.037788 33 H 3.195657 3.839050 6.118455 4.637711 3.873899 34 H 2.645964 4.605446 5.097896 6.031607 4.138473 35 H 6.406653 4.861302 5.736637 4.900067 6.528371 36 H 6.159590 5.777535 4.329375 6.398930 6.583055 37 H 7.008465 4.625884 5.935986 5.362762 7.594566 38 H 3.697155 5.684945 5.120536 5.623554 3.160195 39 H 4.698365 7.295138 3.367642 7.440026 4.283008 40 H 5.025342 8.494566 2.159903 9.968114 6.297052 41 H 5.777269 9.439750 2.140102 9.853669 5.528274 42 H 1.080585 6.936276 5.163104 8.177328 3.149565 43 H 7.617113 1.079287 9.813002 2.940814 8.493900 44 H 3.135119 8.509971 6.189959 8.513102 1.080679 45 H 9.031614 2.727608 11.339827 2.159959 9.481470 46 H 7.302369 4.030907 8.852371 2.142500 6.975318 47 H 10.748453 5.065557 13.191725 3.402125 10.819474 48 H 9.362592 5.889201 11.143614 3.402376 8.723618 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806699 6.141407 8.073281 7.518856 8.387847 33 H 5.731713 4.917625 6.823708 6.153556 7.008288 34 H 7.067644 6.470523 8.280171 7.775348 8.595807 35 H 6.224314 4.701949 7.166633 5.886423 7.024699 36 H 7.680959 6.375545 8.741129 7.614154 8.715078 37 H 6.504537 5.571582 7.605691 6.821224 7.746813 38 H 6.955600 5.255167 7.803149 6.327485 7.532597 39 H 8.826263 7.037829 9.711310 8.112439 9.396708 40 H 11.132465 10.224392 12.368111 11.554378 12.564767 41 H 11.230638 9.507926 12.165856 10.588809 11.876870 42 H 9.167835 8.470858 10.274586 9.656036 10.499756 43 H 2.913643 4.308264 4.247039 5.307084 5.284611 44 H 9.651581 8.133076 10.353535 8.948768 10.033879 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327227 3.265172 0.000000 34 H 9.959593 2.608910 1.777350 0.000000 35 H 8.271483 3.056879 4.254514 4.738786 0.000000 36 H 9.999306 2.498745 4.718840 4.533604 1.773681 37 H 9.061982 2.475384 4.855797 4.874973 1.772259 38 H 8.700252 4.038326 2.603666 3.470058 3.477674 39 H 10.548661 4.311486 4.531880 4.585640 3.549699 40 H 13.927009 4.477939 6.132910 4.635490 6.447312 41 H 13.026669 5.789055 6.596795 6.113127 5.568054 42 H 11.771135 4.910190 3.575953 2.545158 6.840918 43 H 6.623871 5.149571 4.681473 5.390013 5.915659 44 H 11.009797 6.969153 4.770593 5.190582 7.126342 45 H 4.580013 6.836099 5.939833 7.091001 6.682305 46 H 4.595033 5.574942 4.423410 5.960555 3.854199 47 H 2.673218 8.949869 7.714318 9.121462 8.182281 48 H 2.673265 8.047480 6.637798 8.294715 6.107479 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980912 4.814112 0.000000 39 H 3.163252 4.707227 2.416137 0.000000 40 H 4.955266 6.143344 6.051616 4.946092 0.000000 41 H 4.522491 6.287183 4.770820 2.497654 4.292754 42 H 6.428813 7.184725 4.526905 5.369544 4.672787 43 H 6.811780 5.584850 6.680574 8.355618 9.334153 44 H 7.266023 8.341989 3.683774 4.666421 7.111646 45 H 7.984752 6.706480 7.484865 9.329382 11.167883 46 H 5.552094 4.969887 4.337176 6.019886 9.470263 47 H 9.723167 8.514045 8.835211 10.768350 13.269604 48 H 7.863725 7.240191 6.406084 8.085275 11.896572 41 42 43 44 45 41 H 0.000000 42 H 6.244385 0.000000 43 H 10.484356 7.601702 0.000000 44 H 5.792651 4.165204 9.321238 0.000000 45 H 11.664995 9.217966 2.253660 10.135808 0.000000 46 H 8.490729 7.914098 4.778587 7.370192 4.288528 47 H 13.215811 11.090352 4.696735 11.287844 2.452411 48 H 10.533822 10.054201 6.327496 8.902339 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627174 0.0596012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996395226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003096 -0.000002135 2 9 0.000000423 -0.000002160 -0.000000352 3 9 -0.000000200 0.000001314 0.000000387 4 8 -0.000000286 0.000001435 0.000000536 5 7 -0.000000170 -0.000000964 0.000002980 6 7 0.000000177 -0.000000327 -0.000001478 7 7 0.000000113 0.000000402 0.000003651 8 7 -0.000000075 -0.000001145 0.000005174 9 7 -0.000000425 0.000002148 -0.000000669 10 6 -0.000000022 0.000000255 0.000000168 11 6 0.000000136 -0.000000505 -0.000001407 12 6 0.000000210 -0.000001043 0.000001301 13 6 -0.000000164 0.000000356 0.000000188 14 6 -0.000000102 0.000000950 -0.000002677 15 6 0.000000084 -0.000000752 -0.000001468 16 6 -0.000000002 -0.000000694 -0.000000244 17 6 -0.000000351 0.000001861 0.000000634 18 6 0.000000175 -0.000001234 -0.000001596 19 6 0.000000275 -0.000000439 0.000000097 20 6 -0.000000420 0.000002182 0.000000646 21 6 0.000000306 -0.000001738 0.000003874 22 6 0.000000582 -0.000002476 -0.000001823 23 6 -0.000000306 0.000000991 0.000000273 24 6 0.000000156 -0.000000438 -0.000001421 25 6 -0.000000316 0.000000364 0.000004967 26 6 0.000000398 -0.000001227 -0.000001676 27 6 -0.000000192 0.000001084 -0.000001005 28 6 0.000000168 -0.000000655 -0.000001416 29 6 -0.000000390 0.000001757 -0.000000638 30 6 -0.000000165 0.000000906 -0.000001072 31 6 -0.000000192 0.000001679 -0.000000739 32 1 0.000000341 -0.000001230 -0.000001888 33 1 0.000000195 -0.000001372 0.000001373 34 1 0.000000399 -0.000002263 0.000000879 35 1 -0.000000290 0.000001926 -0.000002282 36 1 -0.000000159 0.000001493 -0.000002590 37 1 -0.000000034 0.000000655 -0.000003792 38 1 -0.000000307 0.000001475 0.000001711 39 1 -0.000000528 0.000002771 0.000000821 40 1 0.000000245 -0.000001369 -0.000000266 41 1 -0.000000699 0.000003324 0.000000831 42 1 0.000000388 -0.000002751 0.000003412 43 1 0.000000739 -0.000003578 -0.000002188 44 1 -0.000000392 0.000001183 0.000005799 45 1 0.000000541 -0.000002447 -0.000002163 46 1 -0.000000294 0.000001713 -0.000000604 47 1 0.000000301 -0.000001255 -0.000001806 48 1 -0.000000545 0.000002937 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005799 RMS 0.000001591 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 0.000000074 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 3.32D-11 DEPred=-1.87D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00233 0.00316 0.00362 0.00518 Eigenvalues --- 0.00673 0.01011 0.01286 0.01515 0.01546 Eigenvalues --- 0.01822 0.01852 0.02036 0.02110 0.02128 Eigenvalues --- 0.02172 0.02180 0.02199 0.02211 0.02217 Eigenvalues --- 0.02233 0.02237 0.02240 0.02254 0.02269 Eigenvalues --- 0.02289 0.02303 0.02311 0.02325 0.02485 Eigenvalues --- 0.02513 0.02533 0.02901 0.03031 0.03923 Eigenvalues --- 0.04920 0.04981 0.05511 0.05586 0.05689 Eigenvalues --- 0.05874 0.05906 0.06682 0.06764 0.07366 Eigenvalues --- 0.07579 0.08186 0.08616 0.09348 0.12491 Eigenvalues --- 0.14575 0.14957 0.15290 0.15965 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16048 0.16089 0.16169 0.16626 0.16931 Eigenvalues --- 0.17862 0.19152 0.20145 0.21934 0.22009 Eigenvalues --- 0.22695 0.22797 0.23191 0.23836 0.24067 Eigenvalues --- 0.24206 0.24609 0.24843 0.24933 0.25034 Eigenvalues --- 0.25107 0.25834 0.26002 0.26677 0.27488 Eigenvalues --- 0.27892 0.28754 0.29449 0.30747 0.31753 Eigenvalues --- 0.32210 0.32545 0.33935 0.34577 0.34704 Eigenvalues --- 0.34781 0.34794 0.34979 0.35078 0.35190 Eigenvalues --- 0.35482 0.35527 0.35539 0.35619 0.35635 Eigenvalues --- 0.35708 0.35768 0.35780 0.36055 0.36185 Eigenvalues --- 0.36468 0.40496 0.42126 0.42278 0.42815 Eigenvalues --- 0.43249 0.43893 0.45435 0.46166 0.46497 Eigenvalues --- 0.46837 0.47110 0.47791 0.47933 0.48129 Eigenvalues --- 0.48953 0.49138 0.50112 0.50434 0.52087 Eigenvalues --- 0.52822 0.53498 0.55604 0.56487 0.61734 Eigenvalues --- 0.64138 0.66768 1.29933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.03538806D-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: 0.61000 0.39000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 -0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 -0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 -0.00000 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2.07467 -0.00000 0.00000 -0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A82 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 -0.00000 -0.00000 -0.00001 -0.00001 3.12128 D3 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D4 3.13170 0.00000 -0.00000 0.00000 -0.00000 3.13170 D5 -2.81384 -0.00000 0.00000 0.00000 0.00001 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 0.00000 0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.656327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742079 2.564958 2 9 0 -3.544096 -1.096327 1.742060 3 9 0 -7.012059 -1.095465 -1.396318 4 8 0 -0.865232 0.259281 -1.277700 5 7 0 -2.115882 2.041384 0.698024 6 7 0 1.541446 -1.027587 0.241454 7 7 0 -1.825215 2.732974 -0.428535 8 7 0 -3.466592 3.760625 0.715365 9 7 0 8.631473 0.989043 -1.646324 10 6 0 -1.554565 -0.222004 -0.147390 11 6 0 -0.891107 -1.573619 0.259087 12 6 0 -1.418872 0.803653 1.001184 13 6 0 -3.034123 -0.459183 -0.479892 14 6 0 -0.807393 -2.533710 -0.931447 15 6 0 0.474805 -1.398859 0.874059 16 6 0 -3.958746 -0.882455 0.470402 17 6 0 -3.520396 -0.262406 -1.771218 18 6 0 2.647331 -0.984033 1.066488 19 6 0 -5.295152 -1.103972 0.198056 20 6 0 -4.854913 -0.471503 -2.097411 21 6 0 -3.096847 2.668738 1.361337 22 6 0 2.403783 -1.338304 2.362190 23 6 0 -5.719124 -0.888646 -1.101635 24 6 0 3.943467 -0.568812 0.499210 25 6 0 -2.662910 3.751182 -0.373847 26 6 0 5.124086 -0.627869 1.248169 27 6 0 4.002233 -0.102828 -0.818213 28 6 0 6.330486 -0.227837 0.702094 29 6 0 5.204178 0.298842 -1.375164 30 6 0 6.375563 0.238879 -0.615464 31 6 0 7.623716 0.653803 -1.186146 32 1 0 -1.536245 -2.013690 1.023184 33 1 0 -0.361600 1.030409 1.145511 34 1 0 -1.833014 0.414637 1.929563 35 1 0 -0.149582 -2.126523 -1.698753 36 1 0 -1.795148 -2.698582 -1.365877 37 1 0 -0.410382 -3.497902 -0.606872 38 1 0 -1.056862 1.213276 -1.356933 39 1 0 -2.821390 0.056183 -2.533923 40 1 0 -5.975927 -1.431744 0.973041 41 1 0 -5.224414 -0.316782 -3.103702 42 1 0 -3.499225 2.303495 2.295336 43 1 0 3.089958 -1.379090 3.194273 44 1 0 -2.689088 4.508831 -1.144010 45 1 0 5.108143 -0.995784 2.267443 46 1 0 3.089279 -0.059059 -1.398372 47 1 0 7.239649 -0.277979 1.289813 48 1 0 5.240095 0.660214 -2.396375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623205 4.258278 6.295466 0.000000 5 N 5.099207 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302761 8.709153 3.123453 4.796153 7 N 5.967293 4.725418 6.518964 2.786001 1.353484 8 N 7.173815 4.964885 6.372688 4.795705 2.186438 9 N 9.345743 12.809153 15.783782 9.531834 11.050295 10 C 3.869020 2.879704 5.666303 1.408693 2.480468 11 C 2.834100 3.076584 6.358856 2.392051 3.842002 12 C 3.690734 2.945403 6.374826 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086961 6.386120 2.814967 5.029791 15 C 1.746878 4.122684 7.829419 3.029059 4.310211 16 C 5.222995 1.354544 3.585071 3.732191 3.463638 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229187 9.969034 4.402175 5.654830 19 C 6.521443 2.334567 2.343047 4.864207 4.500110 20 C 7.398973 4.104898 2.352476 4.138058 4.650951 21 C 5.973855 3.810603 6.091205 4.213087 1.340094 22 C 1.716314 5.985013 10.141175 5.146605 5.883800 23 C 7.483053 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608321 11.130765 5.192951 6.600632 25 C 7.102596 5.362079 6.591702 4.030132 2.090827 26 C 4.703768 8.694870 12.429721 6.560410 7.735935 27 C 4.972218 8.030512 11.074031 4.902496 6.657924 28 C 6.076777 9.967104 13.534386 7.478986 8.745885 29 C 6.288669 9.391266 12.295568 6.070322 7.804988 30 C 6.760816 10.283012 13.476596 7.271045 8.779460 31 C 8.190626 11.677216 14.741439 8.498604 10.016748 32 H 2.769235 2.321595 6.056539 3.303139 4.109177 33 H 3.306472 3.873907 7.430265 2.592342 2.073600 34 H 3.422987 2.290408 6.337539 3.353696 2.059856 35 H 4.374095 4.941986 6.946088 2.526164 5.194452 36 H 4.778496 3.909644 5.457753 3.101850 5.179752 37 H 3.805955 4.594041 7.069446 3.843608 5.940973 38 H 5.231914 4.596124 6.387191 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333645 3.858010 40 H 6.916780 2.572489 2.607779 5.834775 5.199827 41 H 8.356736 5.187732 2.591753 4.761155 5.447664 42 H 5.871829 3.444839 6.125458 4.887056 2.129260 43 H 2.452043 6.797025 11.099762 6.190826 6.710563 44 H 8.040147 6.362250 7.082363 4.626337 3.132084 45 H 4.433534 8.668759 12.662242 7.058643 7.992121 46 H 4.901233 7.412146 10.154367 3.969139 5.991697 47 H 6.775762 10.824203 14.525659 8.518796 9.656894 48 H 7.110883 9.867831 12.417641 6.219904 8.098970 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944927 2.249154 0.000000 9 N 7.609139 10.670831 12.634177 0.000000 10 C 3.222646 2.980635 4.501280 10.366717 0.000000 11 C 2.493145 4.460059 5.940999 10.043772 1.559572 12 C 3.562879 2.435465 3.608121 10.394860 1.545835 13 C 4.666825 3.413790 4.407091 11.812877 1.534895 14 C 3.026739 5.387656 7.028654 10.100150 2.552841 15 C 1.294509 4.904986 6.494619 8.864854 2.558650 16 C 5.506867 4.293176 4.675512 12.903358 2.568647 17 C 5.500781 3.694420 4.729775 12.216778 2.550087 18 C 1.380420 6.004573 7.746942 6.860200 4.439608 19 C 6.837162 5.211068 5.222599 14.203287 3.858652 20 C 6.833222 4.715176 5.267831 13.572740 3.841501 21 C 6.035786 2.196546 1.321441 12.223784 3.607115 22 C 2.310345 6.499837 7.948108 7.763302 4.817950 23 C 7.385057 5.360198 5.476414 14.483164 4.324182 24 C 2.458987 6.711199 8.584854 5.385874 5.546776 25 C 6.394672 1.319648 1.353654 11.696653 4.131091 26 C 3.742801 7.899328 9.661393 4.826413 6.834961 27 C 2.834351 6.492517 8.547601 4.827817 5.598412 28 C 4.877161 8.749867 10.577842 3.505768 7.930680 29 C 4.217639 7.498898 9.567471 3.506602 6.889072 30 C 5.070201 8.573694 10.537639 2.591244 7.957289 31 C 6.469863 9.704598 11.673176 1.157465 9.278303 32 H 3.325008 4.972103 6.096204 10.932757 2.140261 33 H 2.945208 2.741992 4.156932 9.416551 2.159467 34 H 4.039394 3.306868 3.916438 11.073501 2.190109 35 H 2.798507 5.294895 7.175587 9.317534 2.829824 36 H 4.063077 5.511924 6.989037 11.063076 2.770565 37 H 3.260635 6.391977 7.985921 10.147328 3.500255 38 H 3.785170 1.939528 4.073108 9.695250 1.941837 39 H 5.283144 3.548271 4.969612 11.525022 2.716206 40 H 7.563693 6.044642 5.772682 15.036537 4.718822 41 H 7.581040 5.292644 5.856659 13.993382 4.713444 42 H 6.381450 3.225870 2.149558 12.822571 4.015813 43 H 3.352698 7.361571 8.691950 7.729671 5.837564 44 H 7.104143 2.100440 2.149791 11.865764 4.966003 45 H 4.102069 8.321261 9.927661 5.627697 7.128943 46 H 2.454153 5.734831 7.876377 5.645876 4.812151 47 H 5.842131 9.705170 11.457046 3.487609 8.911054 48 H 4.846320 7.621504 9.752019 3.488861 7.211356 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076668 0.000000 15 C 1.508127 2.907444 3.876693 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823983 4.481739 17 C 3.571356 3.638557 1.393810 3.636540 4.924495 18 C 3.676961 4.442306 5.911486 4.281163 2.220129 19 C 4.429437 4.394268 2.446961 4.843543 5.816902 20 C 4.741256 4.799343 2.435528 4.689839 6.172157 21 C 4.906918 2.534533 3.630145 6.128942 5.435024 22 C 3.915956 4.588356 6.198476 4.752756 2.437039 23 C 5.062658 5.077193 2.789307 5.182693 6.521384 24 C 4.943723 5.557905 7.046802 5.336504 3.586238 25 C 5.647424 3.482279 4.228028 6.576756 6.158364 26 C 6.168895 6.702280 8.340924 6.600409 4.727599 27 C 5.221932 5.789671 7.053492 5.390224 4.121435 28 C 7.359265 7.823424 9.441743 7.676902 5.974099 29 C 6.582506 7.054548 8.321401 6.660272 5.505284 30 C 7.540191 7.980335 9.436518 7.705969 6.302365 31 C 8.919210 9.304583 10.739044 9.017135 7.717823 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149148 2.583525 34 H 2.762398 1.088455 2.830494 4.234386 3.119117 35 H 2.165341 4.181709 3.547707 1.089622 2.745673 36 H 2.173325 4.243844 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779309 3.761194 39 H 3.766053 3.875919 2.128356 3.651255 4.959475 40 H 5.136658 5.075879 3.422148 5.617397 6.451576 41 H 5.627215 5.708556 3.420823 5.398475 7.033816 42 H 5.097117 2.872669 3.943425 6.407546 5.614301 43 H 4.949952 5.468414 7.200700 5.791723 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998830 45 H 6.352825 6.887910 8.610011 6.898672 4.855080 46 H 4.569960 5.179340 6.204817 4.639609 3.714092 47 H 8.297606 8.730591 10.426653 8.647382 6.869668 48 H 7.045078 7.477019 8.566717 6.994232 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827457 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761330 4.310905 6.813608 4.518751 4.991477 22 C 6.653453 7.303323 1.365162 8.000750 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807559 1.474510 9.259005 9.174061 25 C 4.884929 4.335530 7.259165 5.552323 5.060298 26 C 9.119625 9.163915 2.508820 10.482840 10.526052 27 C 8.102193 7.584433 2.482817 9.406193 8.956634 28 C 10.312638 10.156690 3.777598 11.669496 11.532985 29 C 9.421292 8.751574 3.760971 10.708821 10.114365 30 C 10.451528 9.975824 4.268981 11.775851 11.350084 31 C 11.800748 11.197008 5.702743 13.111176 12.562360 32 H 2.730160 3.848706 4.308639 3.954467 4.809367 33 H 4.129682 4.489619 3.621862 5.458314 5.741267 34 H 2.886232 4.123279 4.772281 4.158207 5.112107 35 H 4.556607 3.852606 4.095676 5.578566 5.003815 36 H 3.369183 3.012596 5.347120 4.151951 3.854501 37 H 4.537838 4.636413 4.297589 5.499072 5.579844 38 H 4.018976 2.901426 4.941880 5.074518 4.220424 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700246 4.808447 7.077998 4.385746 5.369798 43 H 7.573001 8.342653 2.208950 8.908596 9.588879 44 H 5.769256 4.883561 7.970898 6.332161 5.513936 45 H 9.243953 9.555120 2.738253 10.607668 10.889871 46 H 7.337912 6.623305 2.669537 8.598786 7.985546 47 H 11.244593 11.186989 4.651642 12.609339 12.561416 48 H 9.757915 8.831096 4.627893 10.992491 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878592 0.000000 23 C 5.059402 8.842053 0.000000 24 C 7.796859 2.536422 9.799524 0.000000 25 C 2.090658 7.685060 5.603403 7.941586 0.000000 26 C 8.858000 3.024203 11.097963 1.399388 9.079886 27 C 7.926472 3.767812 9.757183 1.398642 7.712002 28 C 9.884298 4.405457 12.201771 2.419770 9.892998 29 C 9.056040 4.948765 10.991063 2.419813 8.649413 30 C 9.976899 5.208548 12.156856 2.794630 9.699930 31 C 11.201790 6.618676 13.431965 4.228410 10.773498 32 H 4.947218 4.215792 4.824631 5.691174 6.037783 33 H 3.195666 3.839069 6.118456 4.637759 3.873897 34 H 2.645964 4.605477 5.097898 6.031651 4.138473 35 H 6.406642 4.861299 5.736610 4.900057 6.528370 36 H 6.159565 5.777531 4.329351 6.398920 6.583053 37 H 7.008451 4.625874 5.935971 5.362740 7.594563 38 H 3.697148 5.684937 5.120541 5.623557 3.160192 39 H 4.698337 7.295132 3.367642 7.440014 4.282996 40 H 5.025319 8.494587 2.159903 9.968126 6.297056 41 H 5.777235 9.439750 2.140102 9.853656 5.528268 42 H 1.080585 6.936331 5.163054 8.177400 3.149565 43 H 7.617160 1.079287 9.813016 2.940814 8.493919 44 H 3.135119 8.509980 6.189965 8.513132 1.080679 45 H 9.031700 2.727610 11.339836 2.159959 9.481527 46 H 7.302399 4.030906 8.852358 2.142500 6.975332 47 H 10.748554 5.065558 13.191730 3.402125 10.819546 48 H 9.362647 5.889200 11.143599 3.402376 8.723656 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073278 7.518855 8.387845 33 H 5.731769 4.917670 6.823768 6.153607 7.008347 34 H 7.067698 6.470561 8.280229 7.775391 8.595860 35 H 6.224298 4.701942 7.166614 5.886412 7.024683 36 H 7.680943 6.375539 8.741111 7.614145 8.715063 37 H 6.504506 5.571567 7.605657 6.821203 7.746784 38 H 6.955608 5.255168 7.803160 6.327491 7.532607 39 H 8.826253 7.037810 9.711298 8.112419 9.396692 40 H 11.132484 10.224397 12.368129 11.554382 12.564778 41 H 11.230628 9.507905 12.165842 10.588785 11.876850 42 H 9.167931 8.470918 10.274691 9.656108 10.499850 43 H 2.913645 4.308263 4.247041 5.307083 5.284612 44 H 9.651627 8.133101 10.353591 8.948804 10.033931 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327288 3.265164 0.000000 34 H 9.959648 2.608902 1.777350 0.000000 35 H 8.271466 3.056879 4.254529 4.738789 0.000000 36 H 9.999290 2.498744 4.718846 4.533596 1.773681 37 H 9.061950 2.475386 4.855803 4.874971 1.772259 38 H 8.700265 4.038326 2.603663 3.470057 3.477680 39 H 10.548645 4.311495 4.531878 4.585639 3.549687 40 H 13.927020 4.477941 6.132912 4.635492 6.447286 41 H 13.026646 5.789065 6.596794 6.113127 5.568031 42 H 11.771237 4.910168 3.575967 2.545159 6.840901 43 H 6.623872 5.149572 4.681491 5.390047 5.915655 44 H 11.009857 6.969150 4.770590 5.190582 7.126343 45 H 4.580013 6.836096 5.939889 7.091059 6.682287 46 H 4.595034 5.574943 4.423443 5.960580 3.854200 47 H 2.673218 8.949866 7.714382 9.121525 8.182260 48 H 2.673265 8.047480 6.637845 8.294753 6.107471 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814117 0.000000 39 H 3.163263 4.707229 2.416139 0.000000 40 H 4.955232 6.143324 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770825 2.497654 4.292754 42 H 6.428774 7.184704 4.526896 5.369507 4.672743 43 H 6.811776 5.584840 6.680565 8.355613 9.334180 44 H 7.266027 8.341989 3.683773 4.666415 7.111655 45 H 7.984733 6.706444 7.484874 9.329376 11.167907 46 H 5.552095 4.969883 4.337170 6.019864 9.470260 47 H 9.723146 8.514005 8.835225 10.768339 13.269626 48 H 7.863719 7.240175 6.406089 8.085253 11.896571 41 42 43 44 45 41 H 0.000000 42 H 6.244336 0.000000 43 H 10.484358 7.601767 0.000000 44 H 5.792651 4.165204 9.321249 0.000000 45 H 11.664989 9.218070 2.253665 10.135858 0.000000 46 H 8.490704 7.914135 4.778584 7.370200 4.288528 47 H 13.215799 11.090469 4.696738 11.287908 2.452412 48 H 10.533792 10.054265 6.327495 8.902371 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2986539649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2457 937. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2548 1000. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000002730 -0.000002113 2 9 0.000000409 -0.000002094 -0.000000478 3 9 -0.000000213 0.000001330 0.000000400 4 8 -0.000000298 0.000001311 0.000000541 5 7 0.000000047 -0.000001041 0.000002827 6 7 0.000000206 -0.000000163 -0.000001398 7 7 -0.000000212 0.000000390 0.000003154 8 7 0.000000197 -0.000000941 0.000005173 9 7 -0.000000187 0.000002320 -0.000000690 10 6 0.000000063 0.000000042 0.000000134 11 6 0.000000090 -0.000000224 -0.000001427 12 6 0.000000244 -0.000001333 0.000001300 13 6 -0.000000089 0.000000474 0.000000121 14 6 -0.000000030 0.000000925 -0.000002749 15 6 0.000000297 -0.000001318 -0.000001482 16 6 0.000000044 -0.000000821 0.000000321 17 6 -0.000000438 0.000001869 0.000000479 18 6 0.000000057 -0.000001033 -0.000001722 19 6 0.000000172 -0.000000417 0.000000067 20 6 -0.000000492 0.000002173 0.000000662 21 6 0.000000113 -0.000001384 0.000003950 22 6 0.000000650 -0.000002838 -0.000001897 23 6 -0.000000238 0.000001091 0.000000076 24 6 0.000000187 -0.000000457 -0.000001362 25 6 -0.000000360 0.000000200 0.000005281 26 6 0.000000386 -0.000001259 -0.000001697 27 6 -0.000000130 0.000001091 -0.000001043 28 6 0.000000136 -0.000000528 -0.000001633 29 6 -0.000000061 0.000001713 -0.000000546 30 6 0.000000012 0.000001055 -0.000001188 31 6 -0.000000904 0.000001354 -0.000000549 32 1 0.000000305 -0.000001225 -0.000001876 33 1 0.000000236 -0.000001319 0.000001406 34 1 0.000000343 -0.000002392 0.000001003 35 1 -0.000000287 0.000001916 -0.000002277 36 1 -0.000000172 0.000001477 -0.000002589 37 1 -0.000000026 0.000000681 -0.000003793 38 1 -0.000000309 0.000001583 0.000001744 39 1 -0.000000514 0.000002728 0.000000783 40 1 0.000000240 -0.000001353 -0.000000243 41 1 -0.000000661 0.000003325 0.000000883 42 1 0.000000434 -0.000002754 0.000003518 43 1 0.000000770 -0.000003533 -0.000002130 44 1 -0.000000399 0.000001118 0.000005838 45 1 0.000000505 -0.000002383 -0.000002140 46 1 -0.000000300 0.000001664 -0.000000624 47 1 0.000000263 -0.000001187 -0.000001759 48 1 -0.000000578 0.000002897 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000126 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= -6.91D-11 DEPred=-2.66D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00357 0.00400 0.00577 Eigenvalues --- 0.00696 0.01010 0.01258 0.01505 0.01554 Eigenvalues --- 0.01835 0.01896 0.02044 0.02114 0.02136 Eigenvalues --- 0.02172 0.02180 0.02203 0.02213 0.02221 Eigenvalues --- 0.02233 0.02235 0.02239 0.02262 0.02268 Eigenvalues --- 0.02287 0.02304 0.02312 0.02324 0.02490 Eigenvalues --- 0.02516 0.02536 0.02968 0.03387 0.03928 Eigenvalues --- 0.04910 0.04964 0.05509 0.05588 0.05688 Eigenvalues --- 0.05838 0.05934 0.06585 0.06707 0.07368 Eigenvalues --- 0.07636 0.08237 0.08350 0.09351 0.12494 Eigenvalues --- 0.14324 0.15176 0.15339 0.15966 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16043 0.16084 0.16179 0.16615 0.16914 Eigenvalues --- 0.18067 0.18973 0.20275 0.21951 0.22247 Eigenvalues --- 0.22741 0.22910 0.23198 0.23969 0.24109 Eigenvalues --- 0.24272 0.24635 0.24886 0.24993 0.25070 Eigenvalues --- 0.25108 0.25788 0.26092 0.26729 0.27428 Eigenvalues --- 0.27982 0.28772 0.29470 0.30771 0.31653 Eigenvalues --- 0.32287 0.32571 0.34089 0.34580 0.34706 Eigenvalues --- 0.34754 0.34820 0.34946 0.35091 0.35216 Eigenvalues --- 0.35497 0.35535 0.35538 0.35623 0.35642 Eigenvalues --- 0.35696 0.35743 0.35783 0.36085 0.36188 Eigenvalues --- 0.36487 0.40822 0.42123 0.42634 0.42887 Eigenvalues --- 0.43260 0.43839 0.45545 0.46169 0.46490 Eigenvalues --- 0.46814 0.47111 0.47795 0.47958 0.48139 Eigenvalues --- 0.48815 0.49222 0.49945 0.50314 0.52163 Eigenvalues --- 0.52935 0.53511 0.55687 0.56485 0.61796 Eigenvalues --- 0.64061 0.66907 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.60200791D-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: 0.58625 0.41375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 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0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.831114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748001 -1.742105 2.564945 2 9 0 -3.544085 -1.096316 1.742067 3 9 0 -7.012077 -1.095441 -1.396279 4 8 0 -0.865239 0.259258 -1.277723 5 7 0 -2.115858 2.041377 0.698007 6 7 0 1.541441 -1.027601 0.241446 7 7 0 -1.825209 2.732954 -0.428565 8 7 0 -3.466539 3.760641 0.715370 9 7 0 8.631461 0.989099 -1.646288 10 6 0 -1.554565 -0.222018 -0.147405 11 6 0 -0.891111 -1.573636 0.259072 12 6 0 -1.418854 0.803642 1.001164 13 6 0 -3.034127 -0.459189 -0.479893 14 6 0 -0.807399 -2.533725 -0.931464 15 6 0 0.474800 -1.398880 0.874046 16 6 0 -3.958745 -0.882447 0.470412 17 6 0 -3.520410 -0.262415 -1.771216 18 6 0 2.647323 -0.984046 1.066483 19 6 0 -5.295155 -1.103954 0.198080 20 6 0 -4.854931 -0.471502 -2.097396 21 6 0 -3.096795 2.668754 1.361341 22 6 0 2.403773 -1.338326 2.362183 23 6 0 -5.719137 -0.888632 -1.101609 24 6 0 3.943459 -0.568813 0.499213 25 6 0 -2.662885 3.751177 -0.373863 26 6 0 5.124074 -0.627860 1.248179 27 6 0 4.002228 -0.102827 -0.818209 28 6 0 6.330473 -0.227813 0.702112 29 6 0 5.204172 0.298858 -1.375152 30 6 0 6.375553 0.238905 -0.615445 31 6 0 7.623705 0.653845 -1.186118 32 1 0 -1.536252 -2.013706 1.023167 33 1 0 -0.361579 1.030391 1.145481 34 1 0 -1.832991 0.414632 1.929548 35 1 0 -0.149582 -2.126542 -1.698767 36 1 0 -1.795153 -2.698590 -1.365898 37 1 0 -0.410395 -3.497920 -0.606888 38 1 0 -1.056866 1.213253 -1.356960 39 1 0 -2.821408 0.056164 -2.533929 40 1 0 -5.975927 -1.431716 0.973072 41 1 0 -5.224440 -0.316785 -3.103684 42 1 0 -3.499155 2.303524 2.295353 43 1 0 3.089946 -1.379114 3.194267 44 1 0 -2.689071 4.508820 -1.144031 45 1 0 5.108129 -0.995776 2.267452 46 1 0 3.089276 -0.059065 -1.398373 47 1 0 7.239633 -0.277947 1.289836 48 1 0 5.240091 0.660233 -2.396362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417711 0.000000 3 F 8.736606 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099204 3.602085 6.180504 2.939984 0.000000 6 N 2.557090 5.302750 8.709157 3.123458 4.796134 7 N 5.967300 4.725409 6.518948 2.785998 1.353484 8 N 7.173806 4.964892 6.372710 4.795714 2.186438 9 N 9.345742 12.809131 15.783792 9.531831 11.050243 10 C 3.869020 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076586 6.358858 2.392051 3.842003 12 C 3.690732 2.945401 6.374825 2.407524 1.452483 13 C 5.022092 2.367086 4.131424 2.420078 2.912644 14 C 3.907788 4.086975 6.386137 2.814960 5.029791 15 C 1.746878 4.122674 7.829417 3.029066 4.310205 16 C 5.222982 1.354544 3.585072 3.732191 3.463637 17 C 6.261877 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229169 9.969033 4.402181 5.654808 19 C 6.521429 2.334567 2.343047 4.864207 4.500108 20 C 7.398966 4.104898 2.352476 4.138058 4.650953 21 C 5.973843 3.810613 6.091229 4.213095 1.340094 22 C 1.716314 5.984992 10.141167 5.146614 5.883786 23 C 7.483042 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608302 11.130767 5.192954 6.600600 25 C 7.102597 5.362076 6.591700 4.030135 2.090827 26 C 4.703768 8.694847 12.429720 6.560413 7.735898 27 C 4.972219 8.030496 11.074039 4.902498 6.657889 28 C 6.076777 9.967081 13.534388 7.478987 8.745841 29 C 6.288669 9.391249 12.295578 6.070321 7.804946 30 C 6.760816 10.282991 13.476603 7.271045 8.779414 31 C 8.190626 11.677194 14.741447 8.498603 10.016698 32 H 2.769234 2.321598 6.056532 3.303138 4.109181 33 H 3.306476 3.873905 7.430264 2.592342 2.073601 34 H 3.422976 2.290405 6.337537 3.353696 2.059856 35 H 4.374093 4.941999 6.946114 2.526160 5.194450 36 H 4.778496 3.909667 5.457774 3.101835 5.179753 37 H 3.805955 4.594051 7.069459 3.843604 5.940974 38 H 5.231924 4.596122 6.387186 0.976272 2.455634 39 H 6.478655 4.487161 4.492454 2.333645 3.858015 40 H 6.916763 2.572489 2.607779 5.834775 5.199824 41 H 8.356731 5.187732 2.591753 4.761155 5.447666 42 H 5.871808 3.444859 6.125498 4.887066 2.129260 43 H 2.452043 6.797001 11.099750 6.190836 6.710549 44 H 8.040151 6.362245 7.082355 4.626339 3.132084 45 H 4.433534 8.668734 12.662237 7.058647 7.992086 46 H 4.901233 7.412135 10.154379 3.969140 5.991668 47 H 6.775762 10.824178 14.525658 8.518797 9.656849 48 H 7.110883 9.867816 12.417655 6.219902 8.098929 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944907 2.249154 0.000000 9 N 7.609139 10.670793 12.634100 0.000000 10 C 3.222642 2.980631 4.501289 10.366705 0.000000 11 C 2.493145 4.460056 5.941006 10.043773 1.559572 12 C 3.562859 2.435466 3.608121 10.394817 1.545835 13 C 4.666824 3.413780 4.407108 11.812872 1.534895 14 C 3.026743 5.387649 7.028666 10.100165 2.552841 15 C 1.294509 4.904986 6.494613 8.864854 2.558650 16 C 5.506863 4.293165 4.675526 12.903348 2.568647 17 C 5.500786 3.694409 4.729799 12.216786 2.550087 18 C 1.380420 6.004565 7.746912 6.860200 4.439603 19 C 6.837160 5.211054 5.222616 14.203281 3.858652 20 C 6.833228 4.715162 5.267858 13.572753 3.841501 21 C 6.035763 2.196546 1.321441 12.223709 3.607124 22 C 2.310345 6.499838 7.948083 7.763301 4.817947 23 C 7.385060 5.360182 5.476436 14.483170 4.324182 24 C 2.458988 6.711182 8.584810 5.385873 5.546768 25 C 6.394660 1.319648 1.353654 11.696597 4.131093 26 C 3.742802 7.899308 9.661338 4.826412 6.834952 27 C 2.834351 6.492495 8.547557 4.827817 5.598404 28 C 4.877161 8.749841 10.577778 3.505767 7.930670 29 C 4.217639 7.498869 9.567416 3.506602 6.889063 30 C 5.070202 8.573663 10.537574 2.591244 7.957278 31 C 6.469863 9.704563 11.673103 1.157465 9.278291 32 H 3.325009 4.972103 6.096215 10.932758 2.140262 33 H 2.945181 2.741999 4.156927 9.416499 2.159467 34 H 4.039370 3.306868 3.916438 11.073453 2.190109 35 H 2.798510 5.294888 7.175597 9.317547 2.829826 36 H 4.063080 5.511912 6.989054 11.063089 2.770563 37 H 3.260646 6.391971 7.985931 10.147357 3.500255 38 H 3.785172 1.939525 4.073114 9.695238 1.941837 39 H 5.283153 3.548264 4.969637 11.525037 2.716206 40 H 7.563689 6.044627 5.772695 15.036527 4.718822 41 H 7.581049 5.292631 5.856688 13.993403 4.713444 42 H 6.381421 3.225870 2.149558 12.822484 4.015826 43 H 3.352698 7.361573 8.691922 7.729670 5.837561 44 H 7.104135 2.100440 2.149791 11.865713 4.966004 45 H 4.102070 8.321244 9.927608 5.627696 7.128936 46 H 2.454152 5.734812 7.876343 5.645876 4.812145 47 H 5.842131 9.705142 11.456977 3.487609 8.911044 48 H 4.846321 7.621473 9.751964 3.488862 7.211346 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076676 0.000000 15 C 1.508127 2.907437 3.876692 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823997 4.481734 17 C 3.571355 3.638558 1.393810 3.636545 4.924497 18 C 3.676961 4.442284 5.911483 4.281168 2.220129 19 C 4.429439 4.394267 2.446961 4.843560 5.816898 20 C 4.741256 4.799343 2.435528 4.689849 6.172158 21 C 4.906924 2.534533 3.630164 6.128954 5.435015 22 C 3.915956 4.588342 6.198471 4.752759 2.437038 23 C 5.062660 5.077193 2.789307 5.182708 6.521383 24 C 4.943723 5.557876 7.046798 5.336512 3.586238 25 C 5.647425 3.482280 4.228030 6.576758 6.158362 26 C 6.168896 6.702247 8.340919 6.600419 4.727599 27 C 5.221932 5.789640 7.053491 5.390232 4.121435 28 C 7.359266 7.823388 9.441737 7.676914 5.974099 29 C 6.582506 7.054513 8.321399 6.660283 5.505285 30 C 7.540192 7.980297 9.436514 7.705981 6.302366 31 C 8.919211 9.304542 10.739040 9.017148 7.717823 32 H 1.092570 2.819878 2.630464 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149142 2.583518 34 H 2.762397 1.088455 2.830494 4.234387 3.119104 35 H 2.165341 4.181705 3.547721 1.089622 2.745671 36 H 2.173325 4.243844 2.708317 1.091592 3.443731 37 H 2.164219 4.701729 4.016713 1.092077 2.717114 38 H 3.225800 2.420654 2.734204 3.779303 3.761201 39 H 3.766052 3.875921 2.128356 3.651254 4.959479 40 H 5.136661 5.075877 3.422148 5.617416 6.451570 41 H 5.627214 5.708557 3.420823 5.398483 7.033819 42 H 5.097127 2.872668 3.943453 6.407564 5.614288 43 H 4.949952 5.468400 7.200693 5.791725 3.496113 44 H 6.495970 4.465832 5.024067 7.292689 6.998831 45 H 6.352826 6.887880 8.610004 6.898683 4.855081 46 H 4.569960 5.179313 6.204819 4.639615 3.714092 47 H 8.297607 8.730553 10.426646 8.647395 6.869668 48 H 7.045078 7.476984 8.566717 6.994242 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633683 6.827461 0.000000 19 C 1.381747 2.781373 7.990711 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761348 4.310930 6.813573 4.518771 4.991504 22 C 6.653440 7.303323 1.365162 8.000736 8.563178 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908477 7.807564 1.474511 9.258998 9.174067 25 C 4.884928 4.335535 7.259149 5.552320 5.060301 26 C 9.119612 9.163918 2.508820 10.482830 10.526056 27 C 8.102187 7.584442 2.482817 9.406191 8.956646 28 C 10.312625 10.156695 3.777598 11.669486 11.532992 29 C 9.421286 8.751584 3.760971 10.708819 10.114378 30 C 10.451518 9.975832 4.268981 11.775845 11.350094 31 C 11.800738 11.197016 5.702743 13.111171 12.562372 32 H 2.730157 3.848698 4.308639 3.954462 4.809359 33 H 4.129681 4.489619 3.621835 5.458312 5.741267 34 H 2.886230 4.123279 4.772252 4.158205 5.112106 35 H 4.556625 3.852622 4.095678 5.578588 5.003836 36 H 3.369204 3.012597 5.347124 4.151976 3.854510 37 H 4.537848 4.636415 4.297601 5.499085 5.579849 38 H 4.018973 2.901423 4.941884 5.074514 4.220420 39 H 3.346728 1.082510 6.629632 3.863828 2.145742 40 H 2.150206 3.863669 8.635367 1.082354 3.406818 41 H 3.833552 2.163827 8.933095 3.395037 1.083093 42 H 3.700276 4.808480 7.077954 4.385782 5.369836 43 H 7.572985 8.342652 2.208950 8.908579 9.588875 44 H 5.769251 4.883561 7.970888 6.332153 5.513934 45 H 9.243938 9.555121 2.738253 10.607654 10.889873 46 H 7.337910 6.623316 2.669537 8.598788 7.985560 47 H 11.244578 11.186993 4.651642 12.609328 12.561421 48 H 9.757911 8.831107 4.627893 10.992492 10.162661 21 22 23 24 25 21 C 0.000000 22 C 6.878563 0.000000 23 C 5.059426 8.842045 0.000000 24 C 7.796811 2.536422 9.799524 0.000000 25 C 2.090657 7.685051 5.603402 7.941558 0.000000 26 C 8.857943 3.024203 11.097961 1.399388 9.079852 27 C 7.926425 3.767812 9.757189 1.398642 7.711972 28 C 9.884233 4.405456 12.201770 2.419770 9.892956 29 C 9.055984 4.948765 10.991071 2.419813 8.649374 30 C 9.976834 5.208547 12.156860 2.794630 9.699885 31 C 11.201719 6.618676 13.431970 4.228409 10.773446 32 H 4.947230 4.215792 4.824624 5.691175 6.037786 33 H 3.195659 3.839057 6.118455 4.637722 3.873899 34 H 2.645964 4.605454 5.097896 6.031616 4.138473 35 H 6.406652 4.861298 5.736634 4.900063 6.528372 36 H 6.159585 5.777533 4.329371 6.398926 6.583053 37 H 7.008462 4.625881 5.935982 5.362758 7.594565 38 H 3.697154 5.684946 5.120537 5.623557 3.160195 39 H 4.698360 7.295138 3.367642 7.440025 4.283006 40 H 5.025336 8.494570 2.159903 9.968116 6.297051 41 H 5.777262 9.439751 2.140102 9.853667 5.528273 42 H 1.080585 6.936289 5.163093 8.177343 3.149565 43 H 7.617126 1.079287 9.813005 2.940814 8.493909 44 H 3.135119 8.509978 6.189958 8.513111 1.080679 45 H 9.031644 2.727609 11.339830 2.159959 9.481496 46 H 7.302362 4.030906 8.852367 2.142500 6.975308 47 H 10.748483 5.065557 13.191728 3.402125 10.819501 48 H 9.362593 5.889200 11.143610 3.402376 8.723615 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141407 8.073280 7.518856 8.387846 33 H 5.731730 4.917628 6.823724 6.153561 7.008299 34 H 7.067659 6.470526 8.280186 7.775352 8.595817 35 H 6.224306 4.701949 7.166624 5.886422 7.024693 36 H 7.680952 6.375545 8.741121 7.614153 8.715073 37 H 6.504527 5.571584 7.605681 6.821225 7.746808 38 H 6.955607 5.255164 7.803155 6.327483 7.532600 39 H 8.826263 7.037825 9.711310 8.112435 9.396705 40 H 11.132470 10.224392 12.368115 11.554377 12.564769 41 H 11.230638 9.507922 12.165855 10.588805 11.876867 42 H 9.167860 8.470864 10.274613 9.656044 10.499774 43 H 2.913644 4.308264 4.247040 5.307083 5.284611 44 H 9.651600 8.133076 10.353556 8.948770 10.033892 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327238 3.265171 0.000000 34 H 9.959603 2.608909 1.777350 0.000000 35 H 8.271478 3.056879 4.254517 4.738787 0.000000 36 H 9.999301 2.498745 4.718841 4.533602 1.773681 37 H 9.061976 2.475384 4.855799 4.874972 1.772259 38 H 8.700255 4.038326 2.603666 3.470058 3.477676 39 H 10.548659 4.311486 4.531880 4.585640 3.549698 40 H 13.927011 4.477938 6.132910 4.635489 6.447309 41 H 13.026665 5.789056 6.596795 6.113127 5.568052 42 H 11.771155 4.910185 3.575955 2.545158 6.840915 43 H 6.623871 5.149572 4.681480 5.390022 5.915655 44 H 11.009812 6.969152 4.770593 5.190581 7.126343 45 H 4.580013 6.836097 5.939855 7.091021 6.682294 46 H 4.595033 5.574943 4.423405 5.960551 3.854205 47 H 2.673218 8.949868 7.714338 9.121480 8.182271 48 H 2.673265 8.047480 6.637799 8.294715 6.107481 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980913 4.814113 0.000000 39 H 3.163252 4.707226 2.416137 0.000000 40 H 4.955262 6.143339 6.051617 4.946092 0.000000 41 H 4.522489 6.287181 4.770821 2.497654 4.292754 42 H 6.428804 7.184720 4.526903 5.369537 4.672777 43 H 6.811778 5.584847 6.680575 8.355618 9.334159 44 H 7.266022 8.341989 3.683774 4.666420 7.111646 45 H 7.984743 6.706465 7.484874 9.329384 11.167889 46 H 5.552099 4.969897 4.337166 6.019880 9.470260 47 H 9.723158 8.514031 8.835220 10.768350 13.269610 48 H 7.863727 7.240196 6.406079 8.085270 11.896570 41 42 43 44 45 41 H 0.000000 42 H 6.244375 0.000000 43 H 10.484357 7.601718 0.000000 44 H 5.792650 4.165204 9.321246 0.000000 45 H 11.664996 9.217998 2.253663 10.135834 0.000000 46 H 8.490724 7.914093 4.778585 7.370181 4.288528 47 H 13.215811 11.090384 4.696737 11.287870 2.452412 48 H 10.533816 10.054203 6.327495 8.902335 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994210343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2228 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000660 -0.000002997 -0.000002125 2 9 0.000000424 -0.000002155 -0.000000294 3 9 -0.000000243 0.000001299 0.000000358 4 8 -0.000000274 0.000001433 0.000000547 5 7 -0.000000029 -0.000000929 0.000003013 6 7 0.000000156 -0.000000285 -0.000001464 7 7 0.000000030 0.000000365 0.000003741 8 7 -0.000000086 -0.000001040 0.000005120 9 7 -0.000000406 0.000002145 -0.000000667 10 6 -0.000000046 0.000000154 0.000000197 11 6 0.000000090 -0.000000367 -0.000001479 12 6 0.000000133 -0.000001075 0.000001291 13 6 -0.000000173 0.000000372 0.000000219 14 6 -0.000000085 0.000000955 -0.000002668 15 6 0.000000167 -0.000000948 -0.000001495 16 6 0.000000029 -0.000000685 -0.000000289 17 6 -0.000000341 0.000001884 0.000000645 18 6 0.000000196 -0.000001200 -0.000001539 19 6 0.000000222 -0.000000456 0.000000071 20 6 -0.000000448 0.000002187 0.000000609 21 6 0.000000341 -0.000001850 0.000003739 22 6 0.000000579 -0.000002564 -0.000001880 23 6 -0.000000229 0.000001007 0.000000323 24 6 0.000000147 -0.000000412 -0.000001405 25 6 -0.000000327 0.000000417 0.000004960 26 6 0.000000406 -0.000001264 -0.000001699 27 6 -0.000000194 0.000001136 -0.000001005 28 6 0.000000136 -0.000000621 -0.000001471 29 6 -0.000000329 0.000001731 -0.000000639 30 6 -0.000000122 0.000000918 -0.000001067 31 6 -0.000000282 0.000001655 -0.000000739 32 1 0.000000349 -0.000001235 -0.000001871 33 1 0.000000185 -0.000001356 0.000001353 34 1 0.000000415 -0.000002299 0.000000938 35 1 -0.000000294 0.000001922 -0.000002282 36 1 -0.000000173 0.000001481 -0.000002589 37 1 -0.000000018 0.000000652 -0.000003799 38 1 -0.000000298 0.000001477 0.000001700 39 1 -0.000000540 0.000002778 0.000000797 40 1 0.000000261 -0.000001377 -0.000000261 41 1 -0.000000683 0.000003327 0.000000842 42 1 0.000000371 -0.000002754 0.000003456 43 1 0.000000750 -0.000003556 -0.000002175 44 1 -0.000000399 0.000001192 0.000005819 45 1 0.000000520 -0.000002433 -0.000002137 46 1 -0.000000284 0.000001695 -0.000000613 47 1 0.000000287 -0.000001245 -0.000001786 48 1 -0.000000552 0.000002920 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001590 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 0.000000065 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 2.96D-11 DEPred=-3.83D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00194 0.00304 0.00358 0.00557 Eigenvalues --- 0.00651 0.01013 0.01253 0.01524 0.01559 Eigenvalues --- 0.01833 0.01871 0.02052 0.02114 0.02133 Eigenvalues --- 0.02172 0.02182 0.02199 0.02212 0.02218 Eigenvalues --- 0.02231 0.02236 0.02240 0.02268 0.02272 Eigenvalues --- 0.02287 0.02303 0.02312 0.02324 0.02486 Eigenvalues --- 0.02517 0.02534 0.02948 0.03082 0.03919 Eigenvalues --- 0.04926 0.04992 0.05507 0.05589 0.05690 Eigenvalues --- 0.05867 0.05944 0.06687 0.06833 0.07345 Eigenvalues --- 0.07579 0.08203 0.08625 0.09341 0.12539 Eigenvalues --- 0.14601 0.14970 0.15338 0.15962 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16049 0.16090 0.16184 0.16622 0.17032 Eigenvalues --- 0.17856 0.19108 0.20223 0.21948 0.22014 Eigenvalues --- 0.22740 0.22796 0.23216 0.23869 0.24095 Eigenvalues --- 0.24199 0.24632 0.24871 0.24958 0.25068 Eigenvalues --- 0.25171 0.25824 0.26042 0.26786 0.27493 Eigenvalues --- 0.27982 0.28759 0.29450 0.30868 0.31648 Eigenvalues --- 0.32326 0.32612 0.34004 0.34577 0.34701 Eigenvalues --- 0.34771 0.34791 0.34978 0.35092 0.35206 Eigenvalues --- 0.35494 0.35530 0.35538 0.35623 0.35644 Eigenvalues --- 0.35707 0.35753 0.35781 0.36074 0.36182 Eigenvalues --- 0.36435 0.40761 0.42143 0.42355 0.42831 Eigenvalues --- 0.43222 0.44080 0.45238 0.46091 0.46527 Eigenvalues --- 0.46826 0.47117 0.47793 0.47931 0.48134 Eigenvalues --- 0.48986 0.49187 0.50008 0.50426 0.52163 Eigenvalues --- 0.52839 0.53460 0.55543 0.56520 0.61750 Eigenvalues --- 0.63842 0.66617 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.87689099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67729 0.32271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 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-0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12923 0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 0.00000 0.00000 -0.00638 D113 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.145937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742094 2.564951 2 9 0 -3.544091 -1.096321 1.742063 3 9 0 -7.012069 -1.095447 -1.396297 4 8 0 -0.865235 0.259268 -1.277713 5 7 0 -2.115867 2.041378 0.698017 6 7 0 1.541443 -1.027597 0.241449 7 7 0 -1.825210 2.732963 -0.428549 8 7 0 -3.466562 3.760632 0.715372 9 7 0 8.631465 0.989075 -1.646305 10 6 0 -1.554565 -0.222013 -0.147398 11 6 0 -0.891109 -1.573630 0.259078 12 6 0 -1.418861 0.803644 1.001174 13 6 0 -3.034125 -0.459186 -0.479893 14 6 0 -0.807396 -2.533720 -0.931457 15 6 0 0.474803 -1.398873 0.874051 16 6 0 -3.958746 -0.882450 0.470407 17 6 0 -3.520403 -0.262410 -1.771217 18 6 0 2.647326 -0.984041 1.066485 19 6 0 -5.295155 -1.103960 0.198068 20 6 0 -4.854923 -0.471500 -2.097403 21 6 0 -3.096817 2.668744 1.361342 22 6 0 2.403777 -1.338316 2.362186 23 6 0 -5.719132 -0.888635 -1.101622 24 6 0 3.943462 -0.568812 0.499212 25 6 0 -2.662894 3.751179 -0.373852 26 6 0 5.124078 -0.627855 1.248176 27 6 0 4.002231 -0.102835 -0.818214 28 6 0 6.330477 -0.227815 0.702106 29 6 0 5.204175 0.298843 -1.375161 30 6 0 6.375557 0.238894 -0.615455 31 6 0 7.623709 0.653827 -1.186131 32 1 0 -1.536249 -2.013700 1.023174 33 1 0 -0.361588 1.030396 1.145496 34 1 0 -1.833001 0.414631 1.929555 35 1 0 -0.149581 -2.126536 -1.698761 36 1 0 -1.795151 -2.698586 -1.365891 37 1 0 -0.410391 -3.497914 -0.606882 38 1 0 -1.056862 1.213263 -1.356947 39 1 0 -2.821399 0.056173 -2.533926 40 1 0 -5.975928 -1.431725 0.973057 41 1 0 -5.224428 -0.316780 -3.103693 42 1 0 -3.499186 2.303507 2.295347 43 1 0 3.089951 -1.379102 3.194270 44 1 0 -2.689077 4.508826 -1.144016 45 1 0 5.108133 -0.995764 2.267453 46 1 0 3.089279 -0.059076 -1.398378 47 1 0 7.239637 -0.277946 1.289830 48 1 0 5.240094 0.660211 -2.396373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417720 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099203 3.602084 6.180503 2.939984 0.000000 6 N 2.557090 5.302756 8.709155 3.123455 4.796142 7 N 5.967294 4.725412 6.518955 2.786000 1.353484 8 N 7.173807 4.964887 6.372698 4.795710 2.186438 9 N 9.345743 12.809141 15.783786 9.531831 11.050264 10 C 3.869019 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690730 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086970 6.386131 2.814963 5.029792 15 C 1.746878 4.122680 7.829419 3.029062 4.310207 16 C 5.222988 1.354544 3.585071 3.732191 3.463636 17 C 6.261879 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229178 9.969033 4.402177 5.654816 19 C 6.521436 2.334567 2.343047 4.864207 4.500107 20 C 7.398970 4.104898 2.352476 4.138058 4.650952 21 C 5.973845 3.810606 6.091216 4.213092 1.340094 22 C 1.716314 5.985002 10.141171 5.146609 5.883790 23 C 7.483048 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130766 5.192951 6.600612 25 C 7.102593 5.362076 6.591699 4.030134 2.090827 26 C 4.703768 8.694857 12.429720 6.560409 7.735909 27 C 4.972219 8.030505 11.074035 4.902497 6.657907 28 C 6.076777 9.967091 13.534387 7.478984 8.745855 29 C 6.288669 9.391258 12.295573 6.070321 7.804967 30 C 6.760816 10.283001 13.476599 7.271043 8.779433 31 C 8.190626 11.677204 14.741442 8.498602 10.016719 32 H 2.769235 2.321598 6.056537 3.303138 4.109178 33 H 3.306471 3.873906 7.430264 2.592342 2.073601 34 H 3.422978 2.290405 6.337537 3.353696 2.059856 35 H 4.374094 4.941995 6.946105 2.526163 5.194452 36 H 4.778497 3.909658 5.457767 3.101842 5.179753 37 H 3.805957 4.594047 7.069454 3.843607 5.940974 38 H 5.231918 4.596123 6.387189 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858014 40 H 6.916772 2.572489 2.607779 5.834775 5.199824 41 H 8.356733 5.187732 2.591753 4.761155 5.447665 42 H 5.871815 3.444847 6.125478 4.887061 2.129260 43 H 2.452043 6.797012 11.099755 6.190830 6.710552 44 H 8.040147 6.362246 7.082357 4.626339 3.132084 45 H 4.433534 8.668744 12.662239 7.058642 7.992092 46 H 4.901233 7.412142 10.154374 3.969142 5.991688 47 H 6.775762 10.824188 14.525658 8.518793 9.656861 48 H 7.110884 9.867825 12.417648 6.219903 8.098953 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670807 12.634132 0.000000 10 C 3.222643 2.980633 4.501285 10.366709 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562868 2.435466 3.608121 10.394835 1.545835 13 C 4.666824 3.413785 4.407100 11.812873 1.534895 14 C 3.026741 5.387653 7.028661 10.100158 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506865 4.293169 4.675517 12.903352 2.568647 17 C 5.500784 3.694415 4.729788 12.216780 2.550087 18 C 1.380420 6.004566 7.746923 6.860199 4.439604 19 C 6.837162 5.211059 5.222606 14.203283 3.858652 20 C 6.833225 4.715169 5.267845 13.572746 3.841501 21 C 6.035773 2.196546 1.321441 12.223741 3.607120 22 C 2.310345 6.499834 7.948091 7.763301 4.817947 23 C 7.385059 5.360189 5.476424 14.483166 4.324182 24 C 2.458987 6.711187 8.584827 5.385873 5.546771 25 C 6.394665 1.319648 1.353654 11.696620 4.131092 26 C 3.742802 7.899310 9.661355 4.826412 6.834954 27 C 2.834351 6.492507 8.547580 4.827817 5.598408 28 C 4.877161 8.749846 10.577800 3.505767 7.930673 29 C 4.217639 7.498884 9.567444 3.506602 6.889068 30 C 5.070201 8.573674 10.537601 2.591244 7.957282 31 C 6.469863 9.704576 11.673134 1.157465 9.278295 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945193 2.741995 4.156929 9.416521 2.159467 34 H 4.039380 3.306868 3.916438 11.073473 2.190109 35 H 2.798507 5.294893 7.175594 9.317540 2.829826 36 H 4.063078 5.511918 6.989047 11.063083 2.770564 37 H 3.260642 6.391975 7.985927 10.147346 3.500255 38 H 3.785170 1.939528 4.073112 9.695240 1.941837 39 H 5.283148 3.548269 4.969627 11.525028 2.716206 40 H 7.563692 6.044633 5.772686 15.036531 4.718822 41 H 7.581045 5.292637 5.856674 13.993392 4.713444 42 H 6.381434 3.225870 2.149558 12.822522 4.015820 43 H 3.352698 7.361568 8.691930 7.729671 5.837561 44 H 7.104138 2.100440 2.149791 11.865733 4.966004 45 H 4.102070 8.321242 9.927620 5.627696 7.128936 46 H 2.454152 5.734828 7.876367 5.645876 4.812150 47 H 5.842131 9.705145 11.456998 3.487609 8.911046 48 H 4.846320 7.621493 9.751996 3.488861 7.211351 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823992 4.481738 17 C 3.571356 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442292 5.911484 4.281166 2.220129 19 C 4.429439 4.394267 2.446961 4.843554 5.816901 20 C 4.741256 4.799343 2.435528 4.689846 6.172158 21 C 4.906921 2.534533 3.630155 6.128948 5.435019 22 C 3.915956 4.588346 6.198473 4.752758 2.437038 23 C 5.062660 5.077193 2.789307 5.182703 6.521384 24 C 4.943723 5.557887 7.046799 5.336509 3.586238 25 C 5.647425 3.482279 4.228029 6.576758 6.158363 26 C 6.168896 6.702257 8.340920 6.600417 4.727599 27 C 5.221932 5.789656 7.053492 5.390226 4.121435 28 C 7.359266 7.823400 9.441738 7.676911 5.974099 29 C 6.582506 7.054530 8.321400 6.660276 5.505284 30 C 7.540191 7.980312 9.436515 7.705976 6.302365 31 C 8.919210 9.304559 10.739041 9.017142 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583520 34 H 2.762396 1.088455 2.830494 4.234386 3.119109 35 H 2.165341 4.181707 3.547716 1.089622 2.745671 36 H 2.173325 4.243844 2.708314 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717113 38 H 3.225800 2.420653 2.734205 3.779306 3.761197 39 H 3.766052 3.875920 2.128356 3.651255 4.959477 40 H 5.136661 5.075877 3.422148 5.617409 6.451574 41 H 5.627215 5.708556 3.420823 5.398481 7.033818 42 H 5.097122 2.872669 3.943439 6.407555 5.614293 43 H 4.949952 5.468403 7.200696 5.791725 3.496113 44 H 6.495970 4.465832 5.024068 7.292691 6.998830 45 H 6.352826 6.887887 8.610005 6.898682 4.855081 46 H 4.569959 5.179331 6.204819 4.639607 3.714091 47 H 8.297607 8.730565 10.426647 8.647392 6.869668 48 H 7.045077 7.477003 8.566717 6.994234 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827458 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761338 4.310918 6.813586 4.518759 4.991491 22 C 6.653446 7.303322 1.365162 8.000743 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908481 7.807561 1.474511 9.259001 9.174064 25 C 4.884927 4.335533 7.259153 5.552320 5.060300 26 C 9.119617 9.163915 2.508820 10.482834 10.526053 27 C 8.102190 7.584438 2.482817 9.406192 8.956640 28 C 10.312630 10.156691 3.777598 11.669490 11.532987 29 C 9.421289 8.751579 3.760971 10.708820 10.114371 30 C 10.451522 9.975827 4.268981 11.775848 11.350088 31 C 11.800742 11.197011 5.702743 13.111173 12.562365 32 H 2.730159 3.848702 4.308639 3.954466 4.809364 33 H 4.129682 4.489619 3.621845 5.458313 5.741267 34 H 2.886230 4.123279 4.772264 4.158205 5.112106 35 H 4.556619 3.852617 4.095677 5.578580 5.003829 36 H 3.369196 3.012597 5.347123 4.151967 3.854508 37 H 4.537844 4.636415 4.297598 5.499080 5.579848 38 H 4.018975 2.901425 4.941880 5.074516 4.220422 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700260 4.808464 7.077972 4.385762 5.369817 43 H 7.572992 8.342652 2.208950 8.908587 9.588877 44 H 5.769252 4.883562 7.970890 6.332155 5.513935 45 H 9.243944 9.555119 2.738253 10.607660 10.889871 46 H 7.337912 6.623312 2.669538 8.598788 7.985554 47 H 11.244584 11.186989 4.651642 12.609332 12.561417 48 H 9.757914 8.831102 4.627893 10.992492 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878573 0.000000 23 C 5.059414 8.842049 0.000000 24 C 7.796831 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603401 7.941568 0.000000 26 C 8.857962 3.024203 11.097961 1.399389 9.079859 27 C 7.926449 3.767812 9.757186 1.398642 7.711989 28 C 9.884256 4.405456 12.201770 2.419770 9.892967 29 C 9.056012 4.948765 10.991067 2.419813 8.649394 30 C 9.976862 5.208548 12.156857 2.794630 9.699903 31 C 11.201749 6.618676 13.431966 4.228409 10.773467 32 H 4.947223 4.215792 4.824628 5.691174 6.037784 33 H 3.195662 3.839059 6.118455 4.637737 3.873898 34 H 2.645964 4.605462 5.097896 6.031630 4.138473 35 H 6.406648 4.861298 5.736626 4.900060 6.528373 36 H 6.159576 5.777533 4.329364 6.398923 6.583053 37 H 7.008457 4.625880 5.935978 5.362752 7.594565 38 H 3.697152 5.684939 5.120539 5.623554 3.160195 39 H 4.698350 7.295134 3.367642 7.440018 4.283003 40 H 5.025325 8.494579 2.159903 9.968121 6.297051 41 H 5.777249 9.439750 2.140102 9.853661 5.528270 42 H 1.080585 6.936305 5.163073 8.177367 3.149564 43 H 7.617137 1.079287 9.813010 2.940814 8.493909 44 H 3.135119 8.509975 6.189960 8.513117 1.080679 45 H 9.031659 2.727609 11.339832 2.159959 9.481498 46 H 7.302386 4.030907 8.852363 2.142500 6.975328 47 H 10.748506 5.065558 13.191728 3.402125 10.819511 48 H 9.362623 5.889201 11.143605 3.402376 8.723640 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806698 6.141406 8.073280 7.518855 8.387846 33 H 5.731742 4.917650 6.823739 6.153584 7.008319 34 H 7.067672 6.470543 8.280201 7.775371 8.595835 35 H 6.224304 4.701943 7.166621 5.886415 7.024688 36 H 7.680950 6.375540 8.741118 7.614147 8.715068 37 H 6.504523 5.571575 7.605675 6.821214 7.746799 38 H 6.955602 5.255166 7.803152 6.327487 7.532600 39 H 8.826256 7.037817 9.711302 8.112427 9.396697 40 H 11.132476 10.224395 12.368121 11.554380 12.564773 41 H 11.230632 9.507913 12.165848 10.588795 11.876858 42 H 9.167886 8.470892 10.274643 9.656076 10.499807 43 H 2.913644 4.308264 4.247040 5.307084 5.284612 44 H 9.651604 8.133090 10.353563 8.948788 10.033906 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327259 3.265167 0.000000 34 H 9.959622 2.608904 1.777350 0.000000 35 H 8.271471 3.056879 4.254523 4.738788 0.000000 36 H 9.999295 2.498746 4.718843 4.533599 1.773681 37 H 9.061966 2.475384 4.855801 4.874970 1.772259 38 H 8.700256 4.038326 2.603664 3.470057 3.477679 39 H 10.548650 4.311490 4.531879 4.585639 3.549695 40 H 13.927015 4.477941 6.132911 4.635490 6.447301 41 H 13.026655 5.789061 6.596795 6.113127 5.568045 42 H 11.771191 4.910176 3.575961 2.545159 6.840909 43 H 6.623871 5.149572 4.681482 5.390031 5.915655 44 H 11.009829 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836097 5.939861 7.091031 6.682294 46 H 4.595033 5.574942 4.423429 5.960569 3.854197 47 H 2.673218 8.949867 7.714351 9.121495 8.182268 48 H 2.673265 8.047479 6.637824 8.294735 6.107472 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163257 4.707228 2.416139 0.000000 40 H 4.955251 6.143333 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770823 2.497654 4.292754 42 H 6.428790 7.184711 4.526900 5.369524 4.672758 43 H 6.811778 5.584846 6.680568 8.355615 9.334169 44 H 7.266025 8.341990 3.683774 4.666420 7.111648 45 H 7.984743 6.706463 7.484867 9.329378 11.167897 46 H 5.552092 4.969885 4.337171 6.019873 9.470261 47 H 9.723156 8.514026 8.835216 10.768343 13.269616 48 H 7.863719 7.240183 6.406086 8.085261 11.896571 41 42 43 44 45 41 H 0.000000 42 H 6.244357 0.000000 43 H 10.484357 7.601736 0.000000 44 H 5.792651 4.165204 9.321243 0.000000 45 H 11.664992 9.218021 2.253663 10.135832 0.000000 46 H 8.490715 7.914119 4.778586 7.370198 4.288528 47 H 13.215804 11.090415 4.696737 11.287876 2.452412 48 H 10.533804 10.054237 6.327496 8.902358 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991954313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3127 391. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000610 -0.000002936 -0.000002089 2 9 0.000000437 -0.000002140 -0.000000405 3 9 -0.000000247 0.000001312 0.000000379 4 8 -0.000000295 0.000001388 0.000000549 5 7 0.000000038 -0.000000930 0.000002904 6 7 0.000000183 -0.000000193 -0.000001413 7 7 -0.000000208 0.000000355 0.000003468 8 7 0.000000077 -0.000000930 0.000005163 9 7 -0.000000458 0.000002187 -0.000000591 10 6 0.000000014 0.000000098 0.000000198 11 6 0.000000104 -0.000000357 -0.000001502 12 6 0.000000168 -0.000001215 0.000001322 13 6 -0.000000078 0.000000423 0.000000202 14 6 -0.000000097 0.000000999 -0.000002647 15 6 0.000000218 -0.000001020 -0.000001515 16 6 0.000000087 -0.000000739 0.000000011 17 6 -0.000000377 0.000001859 0.000000546 18 6 0.000000205 -0.000001160 -0.000001654 19 6 0.000000128 -0.000000437 0.000000023 20 6 -0.000000453 0.000002185 0.000000626 21 6 0.000000228 -0.000001687 0.000003901 22 6 0.000000600 -0.000002631 -0.000001932 23 6 -0.000000217 0.000001037 0.000000243 24 6 0.000000148 -0.000000450 -0.000001409 25 6 -0.000000269 0.000000290 0.000005012 26 6 0.000000266 -0.000001289 -0.000001719 27 6 -0.000000213 0.000001059 -0.000000857 28 6 0.000000154 -0.000000666 -0.000001348 29 6 -0.000000452 0.000001776 -0.000000740 30 6 -0.000000209 0.000000916 -0.000000997 31 6 -0.000000015 0.000001691 -0.000000924 32 1 0.000000286 -0.000001251 -0.000001884 33 1 0.000000199 -0.000001334 0.000001365 34 1 0.000000396 -0.000002310 0.000000971 35 1 -0.000000284 0.000001919 -0.000002294 36 1 -0.000000190 0.000001477 -0.000002596 37 1 -0.000000009 0.000000664 -0.000003800 38 1 -0.000000328 0.000001492 0.000001733 39 1 -0.000000541 0.000002747 0.000000780 40 1 0.000000256 -0.000001358 -0.000000247 41 1 -0.000000661 0.000003323 0.000000867 42 1 0.000000421 -0.000002759 0.000003507 43 1 0.000000744 -0.000003562 -0.000002151 44 1 -0.000000412 0.000001164 0.000005821 45 1 0.000000537 -0.000002435 -0.000002176 46 1 -0.000000281 0.000001710 -0.000000618 47 1 0.000000324 -0.000001234 -0.000001790 48 1 -0.000000533 0.000002951 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005821 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000052 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= 6.37D-12 DEPred=-1.15D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00254 0.00331 0.00375 0.00535 Eigenvalues --- 0.00723 0.01012 0.01259 0.01532 0.01564 Eigenvalues --- 0.01837 0.01883 0.02044 0.02114 0.02137 Eigenvalues --- 0.02173 0.02181 0.02203 0.02216 0.02219 Eigenvalues --- 0.02232 0.02234 0.02240 0.02266 0.02269 Eigenvalues --- 0.02287 0.02303 0.02312 0.02322 0.02500 Eigenvalues --- 0.02514 0.02535 0.02980 0.03152 0.03932 Eigenvalues --- 0.04931 0.04976 0.05505 0.05584 0.05688 Eigenvalues --- 0.05854 0.05873 0.06569 0.06697 0.07361 Eigenvalues --- 0.07578 0.08223 0.08355 0.09342 0.12423 Eigenvalues --- 0.14405 0.14858 0.15297 0.15966 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16051 0.16083 0.16169 0.16624 0.16942 Eigenvalues --- 0.17871 0.19115 0.20221 0.21952 0.21962 Eigenvalues --- 0.22677 0.22799 0.23143 0.23829 0.24051 Eigenvalues --- 0.24196 0.24613 0.24877 0.24961 0.25064 Eigenvalues --- 0.25099 0.25797 0.26154 0.26697 0.27363 Eigenvalues --- 0.27931 0.28854 0.29469 0.30660 0.31651 Eigenvalues --- 0.32208 0.32553 0.33856 0.34576 0.34704 Eigenvalues --- 0.34767 0.34790 0.34943 0.35079 0.35163 Eigenvalues --- 0.35501 0.35535 0.35541 0.35624 0.35642 Eigenvalues --- 0.35701 0.35738 0.35778 0.36076 0.36185 Eigenvalues --- 0.36384 0.40642 0.42194 0.42268 0.42822 Eigenvalues --- 0.43254 0.43832 0.45302 0.46161 0.46541 Eigenvalues --- 0.46793 0.47113 0.47787 0.47906 0.48138 Eigenvalues --- 0.48914 0.49242 0.49627 0.50345 0.52082 Eigenvalues --- 0.52937 0.53499 0.55503 0.56542 0.61764 Eigenvalues --- 0.63930 0.66565 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.91337707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25073101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13170 -0.00000 0.00000 -0.00001 -0.00001 3.13169 D5 -2.81383 -0.00000 0.00000 -0.00000 -0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38824 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 0.00000 0.00000 0.00001 0.00001 3.11540 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00001 0.00001 -0.97964 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0.01306 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 0.00000 0.00000 -0.00001 -0.00001 3.13162 D112 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.376329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748002 -1.742110 2.564953 2 9 0 -3.544083 -1.096301 1.742077 3 9 0 -7.012080 -1.095452 -1.396263 4 8 0 -0.865239 0.259239 -1.277731 5 7 0 -2.115848 2.041382 0.697981 6 7 0 1.541437 -1.027600 0.241454 7 7 0 -1.825197 2.732946 -0.428598 8 7 0 -3.466520 3.760655 0.715329 9 7 0 8.631449 0.989133 -1.646276 10 6 0 -1.554564 -0.222024 -0.147407 11 6 0 -0.891114 -1.573639 0.259082 12 6 0 -1.418849 0.803647 1.001151 13 6 0 -3.034128 -0.459195 -0.479890 14 6 0 -0.807402 -2.533739 -0.931445 15 6 0 0.474798 -1.398881 0.874055 16 6 0 -3.958744 -0.882443 0.470420 17 6 0 -3.520413 -0.262433 -1.771214 18 6 0 2.647321 -0.984049 1.066489 19 6 0 -5.295156 -1.103951 0.198092 20 6 0 -4.854935 -0.471521 -2.097389 21 6 0 -3.096780 2.668772 1.361310 22 6 0 2.403775 -1.338333 2.362188 23 6 0 -5.719140 -0.888641 -1.101598 24 6 0 3.943455 -0.568812 0.499218 25 6 0 -2.662867 3.751174 -0.373906 26 6 0 5.124086 -0.627946 1.248152 27 6 0 4.002206 -0.102733 -0.818172 28 6 0 6.330483 -0.227891 0.702087 29 6 0 5.204148 0.298961 -1.375113 30 6 0 6.375545 0.238923 -0.615437 31 6 0 7.623694 0.653872 -1.186108 32 1 0 -1.536256 -2.013702 1.023180 33 1 0 -0.361574 1.030394 1.145467 34 1 0 -1.832988 0.414648 1.929539 35 1 0 -0.149584 -2.126562 -1.698751 36 1 0 -1.795157 -2.698605 -1.365879 37 1 0 -0.410400 -3.497931 -0.606862 38 1 0 -1.056862 1.213234 -1.356976 39 1 0 -2.821412 0.056138 -2.533931 40 1 0 -5.975926 -1.431705 0.973089 41 1 0 -5.224445 -0.316813 -3.103678 42 1 0 -3.499141 2.303555 2.295327 43 1 0 3.089949 -1.379117 3.194272 44 1 0 -2.689051 4.508809 -1.144082 45 1 0 5.108153 -0.995941 2.267397 46 1 0 3.089243 -0.058907 -1.398313 47 1 0 7.239655 -0.278092 1.289786 48 1 0 5.240053 0.660409 -2.396297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417713 0.000000 3 F 8.736606 4.677198 0.000000 4 O 4.623221 4.258279 6.295466 0.000000 5 N 5.099220 3.602090 6.180507 2.939983 0.000000 6 N 2.557090 5.302745 8.709155 3.123455 4.796124 7 N 5.967314 4.725414 6.518953 2.785996 1.353484 8 N 7.173822 4.964902 6.372722 4.795713 2.186438 9 N 9.345741 12.809120 15.783789 9.531823 11.050211 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076584 6.358857 2.392051 3.842003 12 C 3.690746 2.945402 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912646 14 C 3.907782 4.086975 6.386137 2.814957 5.029791 15 C 1.746878 4.122671 7.829416 3.029067 4.310205 16 C 5.222984 1.354544 3.585072 3.732191 3.463641 17 C 6.261881 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229165 9.969031 4.402183 5.654805 19 C 6.521429 2.334567 2.343047 4.864207 4.500112 20 C 7.398969 4.104898 2.352476 4.138058 4.650954 21 C 5.973859 3.810622 6.091236 4.213095 1.340094 22 C 1.716314 5.984992 10.141167 5.146621 5.883796 23 C 7.483043 3.586151 1.342122 4.990892 4.980686 24 C 3.981809 7.608295 11.130765 5.192953 6.600589 25 C 7.102612 5.362084 6.591710 4.030134 2.090827 26 C 4.703768 8.694853 12.429723 6.560426 7.735932 27 C 4.972216 8.030475 11.074031 4.902473 6.657818 28 C 6.076777 9.967084 13.534390 7.478997 8.745863 29 C 6.288666 9.391228 12.295570 6.070298 7.804876 30 C 6.760814 10.282982 13.476600 7.271039 8.779390 31 C 8.190625 11.677184 14.741444 8.498595 10.016670 32 H 2.769234 2.321596 6.056529 3.303138 4.109184 33 H 3.306490 3.873905 7.430265 2.592344 2.073601 34 H 3.422991 2.290405 6.337535 3.353696 2.059856 35 H 4.374088 4.942000 6.946117 2.526157 5.194448 36 H 4.778492 3.909669 5.457775 3.101831 5.179753 37 H 3.805945 4.594051 7.069458 3.843602 5.940974 38 H 5.231934 4.596124 6.387189 0.976272 2.455633 39 H 6.478659 4.487161 4.492454 2.333645 3.858014 40 H 6.916762 2.572489 2.607779 5.834775 5.199829 41 H 8.356733 5.187732 2.591753 4.761155 5.447667 42 H 5.871825 3.444870 6.125506 4.887066 2.129260 43 H 2.452044 6.797001 11.099750 6.190843 6.710559 44 H 8.040166 6.362252 7.082366 4.626337 3.132084 45 H 4.433534 8.668750 12.662242 7.058671 7.992159 46 H 4.901230 7.412101 10.154366 3.969091 5.991547 47 H 6.775763 10.824188 14.525663 8.518814 9.656896 48 H 7.110881 9.867787 12.417644 6.219865 8.098823 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944895 2.249154 0.000000 9 N 7.609140 10.670758 12.634055 0.000000 10 C 3.222637 2.980630 4.501290 10.366696 0.000000 11 C 2.493145 4.460055 5.941007 10.043774 1.559572 12 C 3.562851 2.435466 3.608121 10.394796 1.545835 13 C 4.666821 3.413782 4.407112 11.812866 1.534895 14 C 3.026746 5.387646 7.028667 10.100174 2.552840 15 C 1.294509 4.904985 6.494612 8.864854 2.558650 16 C 5.506859 4.293169 4.675535 12.903340 2.568647 17 C 5.500785 3.694410 4.729802 12.216782 2.550087 18 C 1.380420 6.004562 7.746908 6.860199 4.439602 19 C 6.837157 5.211059 5.222627 14.203275 3.858652 20 C 6.833227 4.715165 5.267864 13.572751 3.841501 21 C 6.035752 2.196546 1.321441 12.223671 3.607126 22 C 2.310345 6.499847 7.948093 7.763299 4.817952 23 C 7.385057 5.360187 5.476446 14.483166 4.324182 24 C 2.458987 6.711170 8.584795 5.385873 5.546765 25 C 6.394648 1.319648 1.353654 11.696554 4.131094 26 C 3.742798 7.899343 9.661377 4.826412 6.834963 27 C 2.834355 6.492416 8.547470 4.827817 5.598379 28 C 4.877159 8.749864 10.577803 3.505767 7.930677 29 C 4.217642 7.498791 9.567327 3.506603 6.889040 30 C 5.070202 8.573636 10.537541 2.591244 7.957271 31 C 6.469864 9.704531 11.673063 1.157465 9.278282 32 H 3.325009 4.972104 6.096219 10.932760 2.140262 33 H 2.945170 2.741999 4.156926 9.416474 2.159467 34 H 4.039363 3.306868 3.916439 11.073434 2.190108 35 H 2.798512 5.294883 7.175595 9.317556 2.829825 36 H 4.063082 5.511909 6.989057 11.063098 2.770562 37 H 3.260651 6.391968 7.985933 10.147373 3.500255 38 H 3.785166 1.939523 4.073113 9.695220 1.941837 39 H 5.283152 3.548263 4.969637 11.525035 2.716206 40 H 7.563685 6.044633 5.772708 15.036520 4.718822 41 H 7.581048 5.292633 5.856693 13.993403 4.713444 42 H 6.381412 3.225869 2.149558 12.822447 4.015828 43 H 3.352698 7.361583 8.691932 7.729666 5.837566 44 H 7.104123 2.100440 2.149791 11.865666 4.966004 45 H 4.102062 8.321319 9.927695 5.627697 7.128957 46 H 2.454161 5.734676 7.876201 5.645877 4.812101 47 H 5.842128 9.705192 11.457036 3.487609 8.911059 48 H 4.846325 7.621352 9.751828 3.488862 7.211312 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904733 3.076677 0.000000 15 C 1.508127 2.907436 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823998 4.481732 17 C 3.571355 3.638558 1.393810 3.636546 4.924497 18 C 3.676961 4.442282 5.911482 4.281167 2.220129 19 C 4.429437 4.394268 2.446961 4.843561 5.816896 20 C 4.741255 4.799343 2.435528 4.689849 6.172158 21 C 4.906926 2.534533 3.630168 6.128956 5.435015 22 C 3.915956 4.588350 6.198474 4.752755 2.437039 23 C 5.062658 5.077193 2.789307 5.182708 6.521381 24 C 4.943723 5.557867 7.046795 5.336514 3.586237 25 C 5.647426 3.482280 4.228034 6.576756 6.158362 26 C 6.168891 6.702273 8.340926 6.600397 4.727596 27 C 5.221936 5.789586 7.053474 5.390264 4.121437 28 C 7.359263 7.823405 9.441742 7.676898 5.974097 29 C 6.582510 7.054462 8.321383 6.660312 5.505286 30 C 7.540192 7.980279 9.436508 7.705988 6.302365 31 C 8.919211 9.304522 10.739033 9.017156 7.717823 32 H 1.092570 2.819881 2.630463 2.149936 2.108217 33 H 2.801263 1.090904 3.464564 4.149140 2.583517 34 H 2.762398 1.088455 2.830492 4.234388 3.119104 35 H 2.165341 4.181703 3.547722 1.089622 2.745671 36 H 2.173325 4.243844 2.708318 1.091592 3.443731 37 H 2.164219 4.701729 4.016714 1.092077 2.717113 38 H 3.225799 2.420653 2.734205 3.779300 3.761201 39 H 3.766051 3.875920 2.128356 3.651254 4.959481 40 H 5.136659 5.075878 3.422148 5.617416 6.451567 41 H 5.627214 5.708557 3.420823 5.398484 7.033819 42 H 5.097130 2.872669 3.943457 6.407568 5.614289 43 H 4.949953 5.468409 7.200697 5.791721 3.496113 44 H 6.495969 4.465832 5.024071 7.292687 6.998830 45 H 6.352816 6.887936 8.610019 6.898639 4.855074 46 H 4.569968 5.179220 6.204788 4.639677 3.714096 47 H 8.297602 8.730589 10.426657 8.647367 6.869665 48 H 7.045085 7.476908 8.566691 6.994290 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633681 6.827461 0.000000 19 C 1.381747 2.781373 7.990709 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761356 4.310932 6.813569 4.518780 4.991508 22 C 6.653441 7.303326 1.365162 8.000736 8.563180 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908473 7.807563 1.474510 9.258994 9.174066 25 C 4.884935 4.335538 7.259144 5.552329 5.060307 26 C 9.119618 9.163925 2.508819 10.482834 10.526061 27 C 8.102169 7.584430 2.482817 9.406177 8.956637 28 C 10.312628 10.156700 3.777598 11.669489 11.532996 29 C 9.421268 8.751572 3.760970 10.708805 10.114369 30 C 10.451511 9.975829 4.268980 11.775840 11.350092 31 C 11.800730 11.197012 5.702742 13.111165 12.562370 32 H 2.730154 3.848696 4.308639 3.954459 4.809356 33 H 4.129681 4.489620 3.621832 5.458313 5.741268 34 H 2.886228 4.123277 4.772251 4.158204 5.112104 35 H 4.556626 3.852624 4.095677 5.578589 5.003838 36 H 3.369206 3.012596 5.347123 4.151978 3.854510 37 H 4.537847 4.636415 4.297600 5.499084 5.579849 38 H 4.018975 2.901425 4.941884 5.074517 4.220422 39 H 3.346728 1.082510 6.629634 3.863828 2.145742 40 H 2.150206 3.863669 8.635364 1.082354 3.406818 41 H 3.833552 2.163827 8.933096 3.395037 1.083093 42 H 3.700284 4.808482 7.077950 4.385790 5.369840 43 H 7.572986 8.342656 2.208949 8.908579 9.588878 44 H 5.769258 4.883564 7.970883 6.332163 5.513940 45 H 9.243952 9.555133 2.738251 10.607664 10.889881 46 H 7.337881 6.623294 2.669538 8.598766 7.985544 47 H 11.244588 11.187003 4.651642 12.609335 12.561428 48 H 9.757886 8.831089 4.627893 10.992473 10.162647 21 22 23 24 25 21 C 0.000000 22 C 6.878572 0.000000 23 C 5.059434 8.842046 0.000000 24 C 7.796798 2.536421 9.799522 0.000000 25 C 2.090658 7.685060 5.603411 7.941544 0.000000 26 C 8.857979 3.024205 11.097965 1.399388 9.079890 27 C 7.926348 3.767808 9.757179 1.398642 7.711885 28 C 9.884256 4.405457 12.201773 2.419770 9.892981 29 C 9.055906 4.948761 10.991061 2.419813 8.649284 30 C 9.976805 5.208545 12.156856 2.794630 9.699853 31 C 11.201685 6.618674 13.431966 4.228409 10.773407 32 H 4.947235 4.215792 4.824621 5.691175 6.037789 33 H 3.195657 3.839066 6.118456 4.637712 3.873898 34 H 2.645964 4.605463 5.097894 6.031609 4.138473 35 H 6.406651 4.861294 5.736636 4.900064 6.528368 36 H 6.159588 5.777530 4.329372 6.398927 6.583052 37 H 7.008464 4.625874 5.935981 5.362761 7.594564 38 H 3.697153 5.684953 5.120540 5.623550 3.160193 39 H 4.698360 7.295142 3.367642 7.440025 4.283005 40 H 5.025347 8.494569 2.159903 9.968112 6.297062 41 H 5.777266 9.439753 2.140102 9.853667 5.528278 42 H 1.080585 6.936298 5.163100 8.177330 3.149565 43 H 7.617136 1.079287 9.813007 2.940813 8.493919 44 H 3.135119 8.509987 6.189968 8.513096 1.080679 45 H 9.031725 2.727614 11.339838 2.159958 9.481579 46 H 7.302235 4.030901 8.852350 2.142500 6.975163 47 H 10.748536 5.065560 13.191734 3.402125 10.819557 48 H 9.362474 5.889196 11.143595 3.402376 8.723477 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452731 1.433780 32 H 6.806694 6.141412 8.073277 7.518860 8.387847 33 H 5.731762 4.917563 6.823744 6.153501 7.008279 34 H 7.067685 6.470478 8.280202 7.775306 8.595801 35 H 6.224282 4.701985 7.166606 5.886455 7.024700 36 H 7.680931 6.375574 8.741106 7.614181 8.715079 37 H 6.504493 5.571635 7.605657 6.821272 7.746820 38 H 6.955628 5.255117 7.803169 6.327438 7.532585 39 H 8.826270 7.037814 9.711316 8.112424 9.396704 40 H 11.132473 10.224378 12.368117 11.554363 12.564762 41 H 11.230642 9.507916 12.165859 10.588799 11.876867 42 H 9.167896 8.470791 10.274636 9.655970 10.499747 43 H 2.913650 4.308257 4.247042 5.307076 5.284608 44 H 9.651639 8.132986 10.353582 8.948675 10.033857 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327215 3.265172 0.000000 34 H 9.959585 2.608912 1.777350 0.000000 35 H 8.271486 3.056879 4.254514 4.738786 0.000000 36 H 9.999309 2.498745 4.718840 4.533604 1.773681 37 H 9.061991 2.475384 4.855797 4.874974 1.772259 38 H 8.700238 4.038327 2.603666 3.470057 3.477672 39 H 10.548656 4.311485 4.531881 4.585638 3.549700 40 H 13.927004 4.477935 6.132911 4.635488 6.447311 41 H 13.026665 5.789053 6.596796 6.113125 5.568054 42 H 11.771122 4.910192 3.575954 2.545159 6.840916 43 H 6.623867 5.149573 4.681490 5.390032 5.915651 44 H 11.009769 6.969154 4.770593 5.190582 7.126338 45 H 4.580014 6.836087 5.939922 7.091076 6.682248 46 H 4.595034 5.574952 4.423293 5.960471 3.854279 47 H 2.673218 8.949862 7.714380 9.121515 8.182241 48 H 2.673265 8.047488 6.637711 8.294647 6.107534 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980910 4.814111 0.000000 39 H 3.163250 4.707226 2.416139 0.000000 40 H 4.955264 6.143339 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770824 2.497654 4.292754 42 H 6.428810 7.184724 4.526902 5.369537 4.672787 43 H 6.811775 5.584840 6.680583 8.355623 9.334158 44 H 7.266020 8.341987 3.683772 4.666420 7.111657 45 H 7.984701 6.706397 7.484916 9.329396 11.167898 46 H 5.552154 4.969989 4.337077 6.019859 9.470238 47 H 9.723131 8.513988 8.835248 10.768361 13.269616 48 H 7.863772 7.240270 6.406009 8.085252 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244378 0.000000 43 H 10.484360 7.601729 0.000000 44 H 5.792656 4.165204 9.321256 0.000000 45 H 11.665002 9.218079 2.253679 10.135919 0.000000 46 H 8.490712 7.913975 4.778576 7.370030 4.288527 47 H 13.215818 11.090436 4.696742 11.287929 2.452413 48 H 10.533806 10.054093 6.327486 8.902186 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996582125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000608 -0.000003134 -0.000002132 2 9 0.000000388 -0.000002127 -0.000000376 3 9 -0.000000164 0.000001318 0.000000387 4 8 -0.000000228 0.000001428 0.000000561 5 7 0.000000149 -0.000000973 0.000002810 6 7 0.000000130 -0.000000325 -0.000001387 7 7 -0.000000028 0.000000474 0.000003641 8 7 -0.000000012 -0.000001004 0.000005118 9 7 -0.000000367 0.000002177 -0.000000693 10 6 -0.000000010 0.000000171 0.000000131 11 6 0.000000102 -0.000000361 -0.000001372 12 6 0.000000169 -0.000001167 0.000001333 13 6 -0.000000115 0.000000388 0.000000141 14 6 -0.000000061 0.000000870 -0.000002717 15 6 0.000000229 -0.000000897 -0.000001528 16 6 0.000000022 -0.000000746 0.000000026 17 6 -0.000000452 0.000001882 0.000000491 18 6 0.000000237 -0.000001237 -0.000001610 19 6 0.000000224 -0.000000457 0.000000097 20 6 -0.000000417 0.000002192 0.000000648 21 6 0.000000086 -0.000001620 0.000003818 22 6 0.000000570 -0.000002469 -0.000001929 23 6 -0.000000322 0.000001033 0.000000167 24 6 0.000000167 -0.000000419 -0.000001331 25 6 -0.000000312 0.000000204 0.000005093 26 6 0.000000369 -0.000001270 -0.000001726 27 6 -0.000000137 0.000001161 -0.000001082 28 6 0.000000100 -0.000000625 -0.000001399 29 6 -0.000000343 0.000001695 -0.000000635 30 6 -0.000000131 0.000000956 -0.000001170 31 6 -0.000000393 0.000001604 -0.000000656 32 1 0.000000370 -0.000001183 -0.000001853 33 1 0.000000212 -0.000001380 0.000001326 34 1 0.000000386 -0.000002306 0.000000961 35 1 -0.000000292 0.000001930 -0.000002283 36 1 -0.000000175 0.000001480 -0.000002586 37 1 -0.000000035 0.000000662 -0.000003796 38 1 -0.000000356 0.000001526 0.000001702 39 1 -0.000000524 0.000002785 0.000000805 40 1 0.000000247 -0.000001375 -0.000000237 41 1 -0.000000680 0.000003325 0.000000856 42 1 0.000000390 -0.000002762 0.000003507 43 1 0.000000772 -0.000003544 -0.000002144 44 1 -0.000000397 0.000001164 0.000005850 45 1 0.000000532 -0.000002403 -0.000002127 46 1 -0.000000255 0.000001670 -0.000000623 47 1 0.000000300 -0.000001221 -0.000001760 48 1 -0.000000553 0.000002908 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000048 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 1.59D-11 DEPred=-3.38D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00134 0.00267 0.00278 0.00364 0.00540 Eigenvalues --- 0.00669 0.01012 0.01260 0.01531 0.01561 Eigenvalues --- 0.01833 0.01855 0.02051 0.02114 0.02133 Eigenvalues --- 0.02173 0.02183 0.02197 0.02214 0.02219 Eigenvalues --- 0.02233 0.02237 0.02245 0.02267 0.02269 Eigenvalues --- 0.02286 0.02304 0.02313 0.02326 0.02491 Eigenvalues --- 0.02529 0.02578 0.02956 0.03097 0.03926 Eigenvalues --- 0.04926 0.05029 0.05501 0.05594 0.05688 Eigenvalues --- 0.05861 0.05895 0.06683 0.06706 0.07355 Eigenvalues --- 0.07573 0.08216 0.08516 0.09357 0.12553 Eigenvalues --- 0.14418 0.15160 0.15371 0.15969 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16047 0.16084 0.16169 0.16622 0.17005 Eigenvalues --- 0.17850 0.19138 0.20194 0.21901 0.22032 Eigenvalues --- 0.22743 0.22853 0.23174 0.23876 0.24074 Eigenvalues --- 0.24210 0.24601 0.24875 0.24941 0.25050 Eigenvalues --- 0.25148 0.25809 0.26103 0.26763 0.27468 Eigenvalues --- 0.28230 0.28847 0.29477 0.31004 0.31768 Eigenvalues --- 0.32131 0.32669 0.33902 0.34575 0.34697 Eigenvalues --- 0.34762 0.34786 0.34940 0.35084 0.35216 Eigenvalues --- 0.35508 0.35536 0.35548 0.35625 0.35658 Eigenvalues --- 0.35700 0.35736 0.35781 0.36117 0.36212 Eigenvalues --- 0.36366 0.40650 0.42176 0.42627 0.42939 Eigenvalues --- 0.43197 0.43825 0.45267 0.46203 0.46498 Eigenvalues --- 0.46789 0.47127 0.47782 0.47958 0.48146 Eigenvalues --- 0.48745 0.49254 0.49708 0.50445 0.52264 Eigenvalues --- 0.52883 0.53544 0.55489 0.56509 0.61827 Eigenvalues --- 0.63715 0.66373 1.30250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.15159548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66688 0.33312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85476 -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 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.159783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742111 2.564952 2 9 0 -3.544087 -1.096304 1.742073 3 9 0 -7.012075 -1.095447 -1.396277 4 8 0 -0.865236 0.259247 -1.277724 5 7 0 -2.115853 2.041381 0.697993 6 7 0 1.541439 -1.027600 0.241454 7 7 0 -1.825198 2.732952 -0.428580 8 7 0 -3.466536 3.760645 0.715339 9 7 0 8.631452 0.989119 -1.646288 10 6 0 -1.554564 -0.222020 -0.147403 11 6 0 -0.891112 -1.573636 0.259083 12 6 0 -1.418852 0.803646 1.001159 13 6 0 -3.034126 -0.459191 -0.479891 14 6 0 -0.807402 -2.533735 -0.931445 15 6 0 0.474800 -1.398880 0.874055 16 6 0 -3.958745 -0.882443 0.470416 17 6 0 -3.520408 -0.262426 -1.771215 18 6 0 2.647323 -0.984048 1.066488 19 6 0 -5.295156 -1.103951 0.198083 20 6 0 -4.854929 -0.471514 -2.097395 21 6 0 -3.096795 2.668760 1.361318 22 6 0 2.403777 -1.338331 2.362187 23 6 0 -5.719136 -0.888636 -1.101607 24 6 0 3.943457 -0.568812 0.499216 25 6 0 -2.662875 3.751175 -0.373889 26 6 0 5.124083 -0.627917 1.248159 27 6 0 4.002213 -0.102765 -0.818186 28 6 0 6.330481 -0.227865 0.702092 29 6 0 5.204155 0.298925 -1.375129 30 6 0 6.375547 0.238916 -0.615444 31 6 0 7.623697 0.653861 -1.186117 32 1 0 -1.536254 -2.013700 1.023182 33 1 0 -0.361578 1.030394 1.145477 34 1 0 -1.832992 0.414643 1.929545 35 1 0 -0.149583 -2.126559 -1.698751 36 1 0 -1.795157 -2.698600 -1.365880 37 1 0 -0.410401 -3.497929 -0.606863 38 1 0 -1.056860 1.213243 -1.356966 39 1 0 -2.821404 0.056148 -2.533929 40 1 0 -5.975928 -1.431707 0.973077 41 1 0 -5.224437 -0.316802 -3.103685 42 1 0 -3.499161 2.303536 2.295329 43 1 0 3.089952 -1.379117 3.194270 44 1 0 -2.689057 4.508814 -1.144061 45 1 0 5.108148 -0.995885 2.267414 46 1 0 3.089253 -0.058960 -1.398333 47 1 0 7.239650 -0.278044 1.289798 48 1 0 5.240064 0.660349 -2.396322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417721 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623219 4.258279 6.295465 0.000000 5 N 5.099219 3.602086 6.180505 2.939984 0.000000 6 N 2.557090 5.302750 8.709154 3.123453 4.796129 7 N 5.967312 4.725412 6.518955 2.785998 1.353484 8 N 7.173824 4.964891 6.372708 4.795711 2.186438 9 N 9.345741 12.809127 15.783785 9.531822 11.050225 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690746 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912644 14 C 3.907782 4.086974 6.386134 2.814961 5.029791 15 C 1.746878 4.122677 7.829418 3.029066 4.310206 16 C 5.222989 1.354544 3.585071 3.732191 3.463638 17 C 6.261882 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229172 9.969032 4.402180 5.654808 19 C 6.521435 2.334567 2.343047 4.864207 4.500109 20 C 7.398971 4.104898 2.352476 4.138057 4.650954 21 C 5.973861 3.810611 6.091224 4.213093 1.340094 22 C 1.716314 5.984999 10.141170 5.146617 5.883796 23 C 7.483048 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608302 11.130765 5.192950 6.600595 25 C 7.102611 5.362078 6.591704 4.030134 2.090827 26 C 4.703768 8.694856 12.429721 6.560419 7.735924 27 C 4.972217 8.030485 11.074030 4.902478 6.657844 28 C 6.076777 9.967088 13.534388 7.478990 8.745859 29 C 6.288667 9.391238 12.295568 6.070302 7.804903 30 C 6.760815 10.282989 13.476597 7.271037 8.779401 31 C 8.190625 11.677191 14.741441 8.498594 10.016682 32 H 2.769234 2.321598 6.056533 3.303138 4.109180 33 H 3.306489 3.873905 7.430265 2.592343 2.073601 34 H 3.422992 2.290405 6.337537 3.353696 2.059856 35 H 4.374086 4.941999 6.946113 2.526162 5.194451 36 H 4.778492 3.909666 5.457771 3.101835 5.179752 37 H 3.805944 4.594050 7.069455 3.843605 5.940974 38 H 5.231931 4.596123 6.387190 0.976272 2.455634 39 H 6.478659 4.487161 4.492454 2.333644 3.858014 40 H 6.916770 2.572489 2.607778 5.834775 5.199826 41 H 8.356735 5.187733 2.591753 4.761155 5.447667 42 H 5.871829 3.444854 6.125488 4.887063 2.129260 43 H 2.452044 6.797009 11.099754 6.190839 6.710560 44 H 8.040164 6.362247 7.082361 4.626338 3.132084 45 H 4.433534 8.668751 12.662241 7.058660 7.992137 46 H 4.901231 7.412114 10.154366 3.969104 5.991590 47 H 6.775762 10.824190 14.525661 8.518805 9.656884 48 H 7.110882 9.867799 12.417642 6.219874 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944901 2.249154 0.000000 9 N 7.609139 10.670768 12.634078 0.000000 10 C 3.222638 2.980632 4.501287 10.366698 0.000000 11 C 2.493145 4.460056 5.941004 10.043773 1.559572 12 C 3.562855 2.435466 3.608121 10.394806 1.545835 13 C 4.666821 3.413784 4.407104 11.812865 1.534895 14 C 3.026746 5.387650 7.028663 10.100171 2.552841 15 C 1.294509 4.904986 6.494614 8.864854 2.558650 16 C 5.506861 4.293169 4.675523 12.903342 2.568647 17 C 5.500783 3.694414 4.729794 12.216778 2.550087 18 C 1.380419 6.004562 7.746914 6.860199 4.439602 19 C 6.837159 5.211060 5.222614 14.203276 3.858652 20 C 6.833225 4.715169 5.267853 13.572745 3.841501 21 C 6.035759 2.196546 1.321441 12.223692 3.607122 22 C 2.310345 6.499843 7.948096 7.763299 4.817951 23 C 7.385057 5.360189 5.476433 14.483163 4.324182 24 C 2.458987 6.711172 8.584806 5.385873 5.546766 25 C 6.394652 1.319648 1.353654 11.696571 4.131093 26 C 3.742799 7.899329 9.661372 4.826412 6.834959 27 C 2.834354 6.492441 8.547504 4.827817 5.598387 28 C 4.877159 8.749854 10.577803 3.505768 7.930674 29 C 4.217641 7.498816 9.567363 3.506602 6.889047 30 C 5.070201 8.573643 10.537559 2.591244 7.957272 31 C 6.469863 9.704540 11.673084 1.157465 9.278284 32 H 3.325009 4.972103 6.096213 10.932759 2.140262 33 H 2.945177 2.741996 4.156928 9.416487 2.159467 34 H 4.039368 3.306868 3.916439 11.073445 2.190108 35 H 2.798510 5.294890 7.175595 9.317552 2.829826 36 H 4.063081 5.511914 6.989050 11.063094 2.770563 37 H 3.260651 6.391972 7.985929 10.147369 3.500255 38 H 3.785165 1.939526 4.073112 9.695221 1.941837 39 H 5.283149 3.548268 4.969631 11.525027 2.716205 40 H 7.563688 6.044633 5.772694 15.036523 4.718822 41 H 7.581046 5.292638 5.856683 13.993394 4.713444 42 H 6.381419 3.225870 2.149558 12.822472 4.015823 43 H 3.352698 7.361579 8.691937 7.729667 5.837566 44 H 7.104126 2.100440 2.149791 11.865681 4.966004 45 H 4.102065 8.321291 9.927674 5.627697 7.128950 46 H 2.454158 5.734721 7.876253 5.645876 4.812115 47 H 5.842129 9.705173 11.457025 3.487609 8.911053 48 H 4.846324 7.621391 9.751879 3.488861 7.211322 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076676 0.000000 15 C 1.508127 2.907438 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823996 4.481736 17 C 3.571355 3.638558 1.393810 3.636545 4.924497 18 C 3.676961 4.442286 5.911483 4.281167 2.220129 19 C 4.429438 4.394267 2.446961 4.843558 5.816899 20 C 4.741256 4.799343 2.435528 4.689847 6.172158 21 C 4.906923 2.534533 3.630160 6.128951 5.435017 22 C 3.915956 4.588351 6.198475 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182706 6.521383 24 C 4.943723 5.557873 7.046796 5.336513 3.586237 25 C 5.647425 3.482279 4.228031 6.576757 6.158362 26 C 6.168893 6.702268 8.340924 6.600404 4.727597 27 C 5.221935 5.789607 7.053478 5.390254 4.121436 28 C 7.359264 7.823402 9.441740 7.676904 5.974098 29 C 6.582508 7.054482 8.321386 6.660303 5.505286 30 C 7.540192 7.980288 9.436508 7.705986 6.302365 31 C 8.919211 9.304532 10.739033 9.017154 7.717823 32 H 1.092570 2.819877 2.630465 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149142 2.583519 34 H 2.762396 1.088455 2.830493 4.234387 3.119106 35 H 2.165341 4.181706 3.547721 1.089622 2.745670 36 H 2.173325 4.243843 2.708315 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717113 38 H 3.225800 2.420653 2.734206 3.779304 3.761199 39 H 3.766051 3.875920 2.128356 3.651254 4.959479 40 H 5.136661 5.075878 3.422148 5.617413 6.451571 41 H 5.627214 5.708557 3.420823 5.398482 7.033819 42 H 5.097125 2.872669 3.943446 6.407560 5.614291 43 H 4.949953 5.468410 7.200698 5.791722 3.496113 44 H 6.495969 4.465832 5.024069 7.292690 6.998830 45 H 6.352819 6.887920 8.610014 6.898653 4.855076 46 H 4.569965 5.179254 6.204796 4.639657 3.714095 47 H 8.297604 8.730580 10.426653 8.647376 6.869666 48 H 7.045082 7.476936 8.566697 6.994275 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633684 6.827459 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761344 4.310924 6.813577 4.518767 4.991498 22 C 6.653445 7.303325 1.365162 8.000741 8.563181 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908476 7.807561 1.474510 9.258997 9.174064 25 C 4.884930 4.335536 7.259147 5.552323 5.060303 26 C 9.119619 9.163920 2.508819 10.482834 10.526057 27 C 8.102175 7.584430 2.482817 9.406181 8.956635 28 C 10.312629 10.156694 3.777598 11.669489 11.532991 29 C 9.421274 8.751571 3.760971 10.708809 10.114366 30 C 10.451514 9.975825 4.268980 11.775841 11.350088 31 C 11.800733 11.197008 5.702742 13.111166 12.562364 32 H 2.730157 3.848699 4.308639 3.954463 4.809360 33 H 4.129681 4.489620 3.621837 5.458313 5.741268 34 H 2.886229 4.123278 4.772256 4.158205 5.112106 35 H 4.556624 3.852623 4.095676 5.578586 5.003835 36 H 3.369202 3.012596 5.347123 4.151973 3.854508 37 H 4.537845 4.636414 4.297601 5.499081 5.579848 38 H 4.018975 2.901425 4.941880 5.074517 4.220423 39 H 3.346728 1.082510 6.629630 3.863828 2.145742 40 H 2.150206 3.863669 8.635368 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700269 4.808471 7.077961 4.385773 5.369826 43 H 7.572991 8.342655 2.208949 8.908585 9.588879 44 H 5.769254 4.883563 7.970885 6.332158 5.513938 45 H 9.243950 9.555127 2.738252 10.607664 10.889877 46 H 7.337890 6.623296 2.669538 8.598771 7.985544 47 H 11.244587 11.186996 4.651642 12.609334 12.561423 48 H 9.757893 8.831089 4.627893 10.992477 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878577 0.000000 23 C 5.059422 8.842049 0.000000 24 C 7.796810 2.536421 9.799522 0.000000 25 C 2.090657 7.685060 5.603405 7.941550 0.000000 26 C 8.857975 3.024204 11.097963 1.399388 9.079879 27 C 7.926380 3.767810 9.757179 1.398642 7.711915 28 C 9.884257 4.405456 12.201771 2.419770 9.892974 29 C 9.055939 4.948763 10.991060 2.419813 8.649316 30 C 9.976823 5.208546 12.156854 2.794630 9.699865 31 C 11.201705 6.618674 13.431963 4.228409 10.773422 32 H 4.947228 4.215792 4.824625 5.691175 6.037786 33 H 3.195660 3.839066 6.118456 4.637719 3.873898 34 H 2.645965 4.605465 5.097896 6.031615 4.138473 35 H 6.406650 4.861293 5.736633 4.900062 6.528372 36 H 6.159580 5.777531 4.329368 6.398926 6.583052 37 H 7.008459 4.625875 5.935979 5.362762 7.594565 38 H 3.697152 5.684948 5.120540 5.623548 3.160193 39 H 4.698354 7.295139 3.367642 7.440020 4.283005 40 H 5.025333 8.494576 2.159903 9.968116 6.297055 41 H 5.777257 9.439753 2.140102 9.853663 5.528275 42 H 1.080585 6.936306 5.163084 8.177345 3.149564 43 H 7.617142 1.079287 9.813010 2.940813 8.493919 44 H 3.135119 8.509984 6.189964 8.513100 1.080679 45 H 9.031706 2.727612 11.339836 2.159959 9.481553 46 H 7.302282 4.030903 8.852352 2.142500 6.975212 47 H 10.748528 5.065559 13.191731 3.402125 10.819540 48 H 9.362520 5.889197 11.143595 3.402376 8.723524 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141410 8.073278 7.518859 8.387847 33 H 5.731755 4.917589 6.823742 6.153525 7.008290 34 H 7.067681 6.470498 8.280201 7.775326 8.595811 35 H 6.224288 4.701972 7.166611 5.886443 7.024696 36 H 7.680938 6.375564 8.741111 7.614171 8.715077 37 H 6.504506 5.571621 7.605667 6.821259 7.746818 38 H 6.955616 5.255128 7.803160 6.327449 7.532585 39 H 8.826263 7.037811 9.711308 8.112420 9.396697 40 H 11.132475 10.224383 12.368119 11.554368 12.564765 41 H 11.230637 9.507911 12.165852 10.588793 11.876860 42 H 9.167896 8.470824 10.274641 9.656005 10.499768 43 H 2.913647 4.308259 4.247041 5.307079 5.284608 44 H 9.651625 8.133015 10.353572 8.948706 10.033868 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327227 3.265169 0.000000 34 H 9.959595 2.608907 1.777350 0.000000 35 H 8.271482 3.056879 4.254518 4.738787 0.000000 36 H 9.999306 2.498746 4.718841 4.533601 1.773681 37 H 9.061988 2.475383 4.855799 4.874971 1.772259 38 H 8.700239 4.038326 2.603665 3.470057 3.477678 39 H 10.548650 4.311487 4.531880 4.585639 3.549699 40 H 13.927007 4.477939 6.132911 4.635489 6.447308 41 H 13.026657 5.789057 6.596796 6.113126 5.568052 42 H 11.771145 4.910182 3.575959 2.545159 6.840913 43 H 6.623868 5.149573 4.681490 5.390035 5.915650 44 H 11.009783 6.969152 4.770592 5.190582 7.126344 45 H 4.580014 6.836090 5.939903 7.091062 6.682262 46 H 4.595034 5.574949 4.423335 5.960500 3.854254 47 H 2.673218 8.949864 7.714369 9.121508 8.182249 48 H 2.673265 8.047485 6.637745 8.294673 6.107516 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980914 4.814115 0.000000 39 H 3.163251 4.707227 2.416140 0.000000 40 H 4.955259 6.143335 6.051619 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428798 7.184716 4.526901 5.369529 4.672769 43 H 6.811776 5.584841 6.680578 8.355620 9.334166 44 H 7.266022 8.341989 3.683773 4.666421 7.111651 45 H 7.984715 6.706420 7.484897 9.329387 11.167900 46 H 5.552135 4.969961 4.337103 6.019859 9.470244 47 H 9.723139 8.514004 8.835234 10.768351 13.269618 48 H 7.863757 7.240248 6.406028 8.085250 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244366 0.000000 43 H 10.484360 7.601739 0.000000 44 H 5.792655 4.165204 9.321254 0.000000 45 H 11.664997 9.218065 2.253673 10.135890 0.000000 46 H 8.490709 7.914021 4.778579 7.370080 4.288527 47 H 13.215811 11.090433 4.696740 11.287909 2.452413 48 H 10.533801 10.054138 6.327489 8.902235 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995308462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3079 364. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000615 -0.000002832 -0.000002026 2 9 0.000000421 -0.000002151 -0.000000392 3 9 -0.000000300 0.000001299 0.000000342 4 8 -0.000000243 0.000001410 0.000000601 5 7 0.000000002 -0.000000833 0.000002925 6 7 0.000000059 -0.000000190 -0.000001403 7 7 -0.000000195 0.000000356 0.000003685 8 7 -0.000000019 -0.000001013 0.000005184 9 7 -0.000000480 0.000002152 -0.000000599 10 6 -0.000000083 0.000000051 0.000000173 11 6 0.000000085 -0.000000329 -0.000001528 12 6 0.000000184 -0.000001212 0.000001325 13 6 -0.000000142 0.000000383 0.000000277 14 6 -0.000000118 0.000001010 -0.000002619 15 6 0.000000268 -0.000001087 -0.000001643 16 6 0.000000196 -0.000000677 -0.000000154 17 6 -0.000000328 0.000001864 0.000000628 18 6 0.000000299 -0.000001117 -0.000001552 19 6 0.000000093 -0.000000455 -0.000000016 20 6 -0.000000431 0.000002202 0.000000578 21 6 0.000000270 -0.000001804 0.000003824 22 6 0.000000563 -0.000002708 -0.000001967 23 6 -0.000000176 0.000001013 0.000000387 24 6 0.000000145 -0.000000446 -0.000001389 25 6 -0.000000176 0.000000367 0.000004885 26 6 0.000000273 -0.000001254 -0.000001738 27 6 -0.000000173 0.000001067 -0.000000881 28 6 0.000000147 -0.000000623 -0.000001468 29 6 -0.000000370 0.000001755 -0.000000718 30 6 -0.000000234 0.000000884 -0.000000957 31 6 -0.000000044 0.000001705 -0.000000900 32 1 0.000000295 -0.000001245 -0.000001868 33 1 0.000000208 -0.000001346 0.000001360 34 1 0.000000405 -0.000002298 0.000000969 35 1 -0.000000284 0.000001915 -0.000002301 36 1 -0.000000187 0.000001471 -0.000002597 37 1 0.000000005 0.000000653 -0.000003812 38 1 -0.000000336 0.000001493 0.000001704 39 1 -0.000000563 0.000002764 0.000000770 40 1 0.000000268 -0.000001364 -0.000000244 41 1 -0.000000664 0.000003329 0.000000856 42 1 0.000000414 -0.000002763 0.000003465 43 1 0.000000745 -0.000003565 -0.000002150 44 1 -0.000000424 0.000001195 0.000005836 45 1 0.000000538 -0.000002439 -0.000002150 46 1 -0.000000301 0.000001717 -0.000000633 47 1 0.000000311 -0.000001242 -0.000001788 48 1 -0.000000537 0.000002940 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000031 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -1.82D-12 DEPred=-1.16D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00133 0.00274 0.00317 0.00370 0.00514 Eigenvalues --- 0.00694 0.01013 0.01262 0.01527 0.01563 Eigenvalues --- 0.01838 0.01864 0.02047 0.02114 0.02134 Eigenvalues --- 0.02173 0.02182 0.02201 0.02216 0.02218 Eigenvalues --- 0.02232 0.02236 0.02242 0.02266 0.02269 Eigenvalues --- 0.02287 0.02303 0.02312 0.02324 0.02500 Eigenvalues --- 0.02533 0.02562 0.02959 0.03075 0.03927 Eigenvalues --- 0.04927 0.05015 0.05504 0.05588 0.05689 Eigenvalues --- 0.05858 0.05892 0.06670 0.06688 0.07371 Eigenvalues --- 0.07584 0.08216 0.08528 0.09359 0.12462 Eigenvalues --- 0.14554 0.14905 0.15367 0.15968 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16054 0.16082 0.16165 0.16626 0.17040 Eigenvalues --- 0.17814 0.19182 0.20306 0.21945 0.22015 Eigenvalues --- 0.22763 0.22789 0.23159 0.23837 0.24072 Eigenvalues --- 0.24205 0.24592 0.24869 0.24940 0.25048 Eigenvalues --- 0.25134 0.25827 0.26122 0.26740 0.27440 Eigenvalues --- 0.28128 0.28881 0.29489 0.31012 0.31748 Eigenvalues --- 0.32491 0.32592 0.33846 0.34574 0.34700 Eigenvalues --- 0.34773 0.34790 0.34957 0.35083 0.35212 Eigenvalues --- 0.35503 0.35537 0.35543 0.35625 0.35647 Eigenvalues --- 0.35706 0.35761 0.35781 0.36088 0.36200 Eigenvalues --- 0.36369 0.40505 0.42175 0.42387 0.42845 Eigenvalues --- 0.43251 0.44068 0.45278 0.46176 0.46534 Eigenvalues --- 0.46811 0.47134 0.47784 0.47927 0.48137 Eigenvalues --- 0.48941 0.49241 0.49794 0.50528 0.52188 Eigenvalues --- 0.52891 0.53542 0.55507 0.56557 0.61802 Eigenvalues --- 0.63839 0.66499 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.89734495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32550373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00001 0.00001 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000037 0.000004 NO Predicted change in Energy=-1.225246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742097 2.564964 2 9 0 -3.544090 -1.096294 1.742077 3 9 0 -7.012071 -1.095461 -1.396280 4 8 0 -0.865234 0.259241 -1.277722 5 7 0 -2.115854 2.041386 0.697982 6 7 0 1.541438 -1.027597 0.241461 7 7 0 -1.825194 2.732952 -0.428594 8 7 0 -3.466539 3.760648 0.715312 9 7 0 8.631448 0.989124 -1.646290 10 6 0 -1.554563 -0.222020 -0.147399 11 6 0 -0.891113 -1.573634 0.259095 12 6 0 -1.418854 0.803653 1.001157 13 6 0 -3.034125 -0.459194 -0.479889 14 6 0 -0.807403 -2.533740 -0.931427 15 6 0 0.474800 -1.398874 0.874066 16 6 0 -3.958745 -0.882441 0.470418 17 6 0 -3.520404 -0.262437 -1.771216 18 6 0 2.647324 -0.984045 1.066493 19 6 0 -5.295155 -1.103952 0.198084 20 6 0 -4.854924 -0.471529 -2.097397 21 6 0 -3.096800 2.668767 1.361298 22 6 0 2.403780 -1.338323 2.362194 23 6 0 -5.719133 -0.888646 -1.101609 24 6 0 3.943457 -0.568811 0.499218 25 6 0 -2.662872 3.751173 -0.373912 26 6 0 5.124095 -0.627983 1.248136 27 6 0 4.002199 -0.102698 -0.818161 28 6 0 6.330492 -0.227930 0.702068 29 6 0 5.204140 0.298994 -1.375105 30 6 0 6.375545 0.238920 -0.615444 31 6 0 7.623694 0.653866 -1.186119 32 1 0 -1.536254 -2.013693 1.023196 33 1 0 -0.361579 1.030402 1.145475 34 1 0 -1.832995 0.414655 1.929545 35 1 0 -0.149588 -2.126567 -1.698737 36 1 0 -1.795158 -2.698611 -1.365858 37 1 0 -0.410399 -3.497931 -0.606840 38 1 0 -1.056856 1.213236 -1.356969 39 1 0 -2.821400 0.056133 -2.533930 40 1 0 -5.975928 -1.431705 0.973078 41 1 0 -5.224430 -0.316824 -3.103689 42 1 0 -3.499170 2.303547 2.295309 43 1 0 3.089956 -1.379103 3.194276 44 1 0 -2.689051 4.508808 -1.144088 45 1 0 5.108170 -0.996009 2.267370 46 1 0 3.089229 -0.058843 -1.398290 47 1 0 7.239671 -0.278162 1.289754 48 1 0 5.240038 0.660471 -2.396279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623217 4.258278 6.295466 0.000000 5 N 5.099222 3.602087 6.180508 2.939983 0.000000 6 N 2.557090 5.302750 8.709151 3.123449 4.796129 7 N 5.967312 4.725415 6.518961 2.785998 1.353484 8 N 7.173828 4.964891 6.372708 4.795709 2.186438 9 N 9.345741 12.809126 15.783779 9.531817 11.050220 10 C 3.869028 2.879704 5.666304 1.408693 2.480469 11 C 2.834101 3.076585 6.358856 2.392051 3.842002 12 C 3.690749 2.945401 6.374827 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912645 14 C 3.907781 4.086971 6.386129 2.814961 5.029791 15 C 1.746878 4.122678 7.829417 3.029063 4.310207 16 C 5.222993 1.354544 3.585072 3.732191 3.463639 17 C 6.261883 3.610970 3.609189 2.750566 3.657498 18 C 2.535244 6.229175 9.969031 4.402177 5.654812 19 C 6.521439 2.334567 2.343047 4.864207 4.500112 20 C 7.398973 4.104898 2.352476 4.138057 4.650955 21 C 5.973867 3.810610 6.091223 4.213091 1.340094 22 C 1.716314 5.985005 10.141172 5.146615 5.883802 23 C 7.483050 3.586151 1.342122 4.990892 4.980686 24 C 3.981809 7.608304 11.130762 5.192946 6.600597 25 C 7.102613 5.362080 6.591709 4.030133 2.090827 26 C 4.703768 8.694868 12.429723 6.560426 7.735959 27 C 4.972216 8.030475 11.074021 4.902458 6.657804 28 C 6.076777 9.967098 13.534388 7.478995 8.745889 29 C 6.288666 9.391229 12.295559 6.070285 7.804865 30 C 6.760814 10.282989 13.476592 7.271032 8.779398 31 C 8.190624 11.677191 14.741436 8.498589 10.016678 32 H 2.769235 2.321597 6.056533 3.303138 4.109180 33 H 3.306491 3.873905 7.430266 2.592343 2.073601 34 H 3.422997 2.290406 6.337538 3.353696 2.059856 35 H 4.374088 4.941995 6.946103 2.526160 5.194449 36 H 4.778491 3.909660 5.457765 3.101841 5.179754 37 H 3.805942 4.594049 7.069452 3.843604 5.940973 38 H 5.231930 4.596124 6.387191 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333645 3.858015 40 H 6.916773 2.572489 2.607779 5.834775 5.199828 41 H 8.356736 5.187732 2.591753 4.761155 5.447668 42 H 5.871837 3.444851 6.125484 4.887060 2.129259 43 H 2.452044 6.797016 11.099757 6.190837 6.710565 44 H 8.040166 6.362250 7.082368 4.626337 3.132084 45 H 4.433534 8.668771 12.662246 7.058674 7.992200 46 H 4.901229 7.412094 10.154352 3.969067 5.991511 47 H 6.775763 10.824206 14.525664 8.518815 9.656933 48 H 7.110880 9.867782 12.417628 6.219847 8.098798 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944901 2.249154 0.000000 9 N 7.609140 10.670758 12.634072 0.000000 10 C 3.222637 2.980633 4.501285 10.366695 0.000000 11 C 2.493145 4.460057 5.941003 10.043773 1.559572 12 C 3.562856 2.435466 3.608121 10.394804 1.545835 13 C 4.666819 3.413787 4.407102 11.812862 1.534895 14 C 3.026746 5.387651 7.028661 10.100174 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506860 4.293172 4.675523 12.903340 2.568647 17 C 5.500780 3.694418 4.729791 12.216771 2.550087 18 C 1.380420 6.004562 7.746919 6.860199 4.439602 19 C 6.837157 5.211064 5.222614 14.203273 3.858652 20 C 6.833221 4.715174 5.267851 13.572738 3.841500 21 C 6.035759 2.196546 1.321441 12.223690 3.607120 22 C 2.310345 6.499846 7.948105 7.763298 4.817953 23 C 7.385055 5.360194 5.476433 14.483158 4.324182 24 C 2.458987 6.711170 8.584809 5.385873 5.546765 25 C 6.394650 1.319648 1.353654 11.696560 4.131092 26 C 3.742796 7.899362 9.661417 4.826413 6.834969 27 C 2.834357 6.492393 8.547457 4.827817 5.598371 28 C 4.877157 8.749881 10.577842 3.505768 7.930682 29 C 4.217643 7.498770 9.567317 3.506603 6.889033 30 C 5.070201 8.573635 10.537557 2.591245 7.957270 31 C 6.469864 9.704531 11.673080 1.157465 9.278282 32 H 3.325009 4.972104 6.096212 10.932760 2.140262 33 H 2.945178 2.741995 4.156929 9.416485 2.159467 34 H 4.039370 3.306868 3.916439 11.073444 2.190109 35 H 2.798513 5.294888 7.175590 9.317557 2.829824 36 H 4.063082 5.511918 6.989048 11.063099 2.770564 37 H 3.260648 6.391972 7.985927 10.147369 3.500255 38 H 3.785161 1.939525 4.073110 9.695214 1.941837 39 H 5.283145 3.548271 4.969628 11.525020 2.716206 40 H 7.563687 6.044638 5.772695 15.036520 4.718822 41 H 7.581041 5.292642 5.856681 13.993386 4.713444 42 H 6.381421 3.225869 2.149558 12.822473 4.015820 43 H 3.352698 7.361581 8.691946 7.729665 5.837567 44 H 7.104123 2.100440 2.149791 11.865668 4.966004 45 H 4.102058 8.321352 9.927754 5.627698 7.128968 46 H 2.454165 5.734630 7.876161 5.645877 4.812085 47 H 5.842126 9.705220 11.457090 3.487609 8.911067 48 H 4.846328 7.621317 9.751799 3.488862 7.211301 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823992 4.481736 17 C 3.571354 3.638559 1.393810 3.636542 4.924495 18 C 3.676961 4.442290 5.911482 4.281166 2.220129 19 C 4.429437 4.394268 2.446961 4.843553 5.816899 20 C 4.741254 4.799344 2.435528 4.689843 6.172156 21 C 4.906921 2.534533 3.630157 6.128949 5.435019 22 C 3.915956 4.588357 6.198477 4.752753 2.437039 23 C 5.062658 5.077194 2.789307 5.182701 6.521382 24 C 4.943722 5.557875 7.046794 5.336512 3.586237 25 C 5.647424 3.482280 4.228032 6.576756 6.158362 26 C 6.168889 6.702296 8.340930 6.600385 4.727595 27 C 5.221938 5.789577 7.053465 5.390275 4.121438 28 C 7.359261 7.823425 9.441745 7.676888 5.974096 29 C 6.582511 7.054456 8.321374 6.660321 5.505287 30 C 7.540191 7.980287 9.436505 7.705987 6.302365 31 C 8.919211 9.304530 10.739030 9.017156 7.717823 32 H 1.092570 2.819877 2.630465 2.149936 2.108217 33 H 2.801264 1.090904 3.464564 4.149143 2.583520 34 H 2.762397 1.088455 2.830494 4.234387 3.119109 35 H 2.165341 4.181705 3.547715 1.089622 2.745672 36 H 2.173325 4.243844 2.708314 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779305 3.761197 39 H 3.766051 3.875921 2.128357 3.651252 4.959477 40 H 5.136659 5.075878 3.422148 5.617408 6.451571 41 H 5.627213 5.708558 3.420823 5.398478 7.033817 42 H 5.097123 2.872669 3.943441 6.407556 5.614293 43 H 4.949953 5.468415 7.200700 5.791720 3.496113 44 H 6.495969 4.465832 5.024071 7.292689 6.998829 45 H 6.352811 6.887969 8.610027 6.898618 4.855071 46 H 4.569972 5.179195 6.204773 4.639701 3.714098 47 H 8.297599 8.730617 10.426662 8.647351 6.869664 48 H 7.045087 7.476893 8.566678 6.994306 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633685 6.827457 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761343 4.310921 6.813583 4.518766 4.991496 22 C 6.653448 7.303325 1.365162 8.000744 8.563181 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908476 7.807557 1.474510 9.258996 9.174060 25 C 4.884932 4.335537 7.259149 5.552327 5.060306 26 C 9.119627 9.163922 2.508819 10.482840 10.526058 27 C 8.102164 7.584417 2.482817 9.406171 8.956623 28 C 10.312635 10.156696 3.777597 11.669494 11.532990 29 C 9.421263 8.751558 3.760970 10.708799 10.114355 30 C 10.451512 9.975819 4.268980 11.775839 11.350082 31 C 11.800731 11.197002 5.702742 13.111163 12.562358 32 H 2.730157 3.848699 4.308640 3.954462 4.809360 33 H 4.129682 4.489620 3.621841 5.458313 5.741268 34 H 2.886230 4.123279 4.772261 4.158206 5.112107 35 H 4.556618 3.852614 4.095677 5.578579 5.003826 36 H 3.369197 3.012595 5.347122 4.151967 3.854505 37 H 4.537845 4.636413 4.297596 5.499080 5.579845 38 H 4.018976 2.901427 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700264 4.808466 7.077969 4.385768 5.369821 43 H 7.572996 8.342656 2.208949 8.908589 9.588879 44 H 5.769257 4.883566 7.970885 6.332163 5.513942 45 H 9.243965 9.555134 2.738250 10.607675 10.889881 46 H 7.337870 6.623275 2.669538 8.598754 7.985526 47 H 11.244598 11.187001 4.651641 12.609343 12.561425 48 H 9.757876 8.831070 4.627893 10.992462 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059420 8.842050 0.000000 24 C 7.796814 2.536421 9.799519 0.000000 25 C 2.090658 7.685064 5.603410 7.941549 0.000000 26 C 8.858019 3.024206 11.097966 1.399388 9.079918 27 C 7.926339 3.767807 9.757169 1.398642 7.711864 28 C 9.884294 4.405457 12.201773 2.419770 9.893007 29 C 9.055900 4.948760 10.991050 2.419813 8.649266 30 C 9.976823 5.208545 12.156850 2.794630 9.699858 31 C 11.201703 6.618673 13.431959 4.228409 10.773413 32 H 4.947226 4.215793 4.824624 5.691175 6.037786 33 H 3.195662 3.839072 6.118457 4.637722 3.873898 34 H 2.645965 4.605473 5.097897 6.031619 4.138473 35 H 6.406646 4.861294 5.736623 4.900063 6.528368 36 H 6.159578 5.777529 4.329362 6.398926 6.583054 37 H 7.008458 4.625869 5.935977 5.362756 7.594564 38 H 3.697150 5.684948 5.120541 5.623544 3.160192 39 H 4.698351 7.295139 3.367642 7.440015 4.283005 40 H 5.025332 8.494579 2.159903 9.968115 6.297059 41 H 5.777254 9.439752 2.140102 9.853658 5.528278 42 H 1.080585 6.936319 5.163078 8.177352 3.149565 43 H 7.617152 1.079287 9.813013 2.940812 8.493923 44 H 3.135119 8.509988 6.189969 8.513098 1.080679 45 H 9.031782 2.727617 11.339843 2.159958 9.481624 46 H 7.302201 4.030899 8.852335 2.142500 6.975116 47 H 10.748588 5.065561 13.191736 3.402125 10.819598 48 H 9.362452 5.889194 11.143580 3.402376 8.723440 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452731 1.433780 32 H 6.806691 6.141414 8.073275 7.518862 8.387847 33 H 5.731789 4.917554 6.823769 6.153496 7.008290 34 H 7.067710 6.470473 8.280225 7.775304 8.595812 35 H 6.224271 4.701999 7.166597 5.886466 7.024700 36 H 7.680920 6.375585 8.741097 7.614190 8.715079 37 H 6.504472 5.571649 7.605639 6.821284 7.746816 38 H 6.955632 5.255096 7.803173 6.327419 7.532579 39 H 8.826264 7.037797 9.711308 8.112407 9.396691 40 H 11.132482 10.224374 12.368124 11.554359 12.564764 41 H 11.230635 9.507900 12.165849 10.588781 11.876852 42 H 9.167941 8.470788 10.274680 9.655971 10.499770 43 H 2.913652 4.308254 4.247043 5.307074 5.284606 44 H 9.651664 8.132960 10.353605 8.948652 10.033859 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327226 3.265168 0.000000 34 H 9.959595 2.608907 1.777350 0.000000 35 H 8.271486 3.056879 4.254520 4.738787 0.000000 36 H 9.999309 2.498744 4.718843 4.533601 1.773681 37 H 9.061987 2.475385 4.855799 4.874972 1.772259 38 H 8.700232 4.038327 2.603664 3.470057 3.477676 39 H 10.548643 4.311488 4.531881 4.585640 3.549691 40 H 13.927005 4.477938 6.132911 4.635490 6.447300 41 H 13.026649 5.789057 6.596796 6.113127 5.568041 42 H 11.771147 4.910180 3.575960 2.545159 6.840908 43 H 6.623866 5.149574 4.681495 5.390042 5.915651 44 H 11.009771 6.969153 4.770591 5.190582 7.126340 45 H 4.580015 6.836082 5.939962 7.091112 6.682229 46 H 4.595034 5.574956 4.423265 5.960451 3.854308 47 H 2.673218 8.949860 7.714413 9.121546 8.182226 48 H 2.673265 8.047491 6.637695 8.294635 6.107554 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814114 0.000000 39 H 3.163254 4.707226 2.416141 0.000000 40 H 4.955251 6.143334 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428793 7.184714 4.526899 5.369524 4.672764 43 H 6.811774 5.584836 6.680577 8.355619 9.334171 44 H 7.266025 8.341988 3.683772 4.666422 7.111656 45 H 7.984681 6.706362 7.484928 9.329392 11.167912 46 H 5.552177 4.970022 4.337040 6.019837 9.470228 47 H 9.723116 8.513962 8.835258 10.768355 13.269627 48 H 7.863790 7.240292 6.405981 8.085231 11.896540 41 42 43 44 45 41 H 0.000000 42 H 6.244360 0.000000 43 H 10.484360 7.601752 0.000000 44 H 5.792659 4.165204 9.321257 0.000000 45 H 11.664998 9.218142 2.253687 10.135962 0.000000 46 H 8.490693 7.913948 4.778572 7.369979 4.288527 47 H 13.215810 11.090495 4.696745 11.287967 2.452414 48 H 10.533785 10.054077 6.327482 8.902143 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997198644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2423 665. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000552 -0.000003164 -0.000002263 2 9 0.000000394 -0.000002121 -0.000000389 3 9 -0.000000147 0.000001321 0.000000413 4 8 -0.000000259 0.000001389 0.000000496 5 7 0.000000061 -0.000001058 0.000002934 6 7 0.000000176 -0.000000346 -0.000001343 7 7 0.000000057 0.000000464 0.000003415 8 7 0.000000111 -0.000001042 0.000005096 9 7 -0.000000355 0.000002190 -0.000000692 10 6 0.000000091 0.000000161 0.000000199 11 6 0.000000101 -0.000000335 -0.000001378 12 6 0.000000222 -0.000001177 0.000001322 13 6 -0.000000096 0.000000461 -0.000000027 14 6 -0.000000033 0.000000845 -0.000002761 15 6 0.000000303 -0.000000842 -0.000001426 16 6 -0.000000080 -0.000000820 0.000000219 17 6 -0.000000461 0.000001899 0.000000477 18 6 0.000000005 -0.000001263 -0.000001767 19 6 0.000000248 -0.000000443 0.000000116 20 6 -0.000000488 0.000002164 0.000000707 21 6 0.000000095 -0.000001549 0.000003822 22 6 0.000000643 -0.000002467 -0.000001767 23 6 -0.000000285 0.000001069 0.000000035 24 6 0.000000235 -0.000000417 -0.000001352 25 6 -0.000000477 0.000000266 0.000005236 26 6 0.000000448 -0.000001260 -0.000001703 27 6 -0.000000188 0.000001170 -0.000001142 28 6 0.000000059 -0.000000625 -0.000001391 29 6 -0.000000264 0.000001682 -0.000000568 30 6 -0.000000062 0.000001002 -0.000001245 31 6 -0.000000494 0.000001558 -0.000000619 32 1 0.000000350 -0.000001206 -0.000001863 33 1 0.000000197 -0.000001358 0.000001349 34 1 0.000000356 -0.000002335 0.000000959 35 1 -0.000000298 0.000001945 -0.000002264 36 1 -0.000000175 0.000001485 -0.000002584 37 1 -0.000000045 0.000000679 -0.000003797 38 1 -0.000000349 0.000001532 0.000001729 39 1 -0.000000493 0.000002773 0.000000825 40 1 0.000000245 -0.000001378 -0.000000245 41 1 -0.000000680 0.000003326 0.000000871 42 1 0.000000374 -0.000002746 0.000003505 43 1 0.000000788 -0.000003536 -0.000002150 44 1 -0.000000380 0.000001153 0.000005827 45 1 0.000000513 -0.000002388 -0.000002128 46 1 -0.000000258 0.000001646 -0.000000606 47 1 0.000000301 -0.000001200 -0.000001763 48 1 -0.000000558 0.000002894 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001592 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 0.000000065 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= 2.09D-11 DEPred=-1.23D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00137 0.00251 0.00286 0.00361 0.00531 Eigenvalues --- 0.00673 0.01012 0.01284 0.01537 0.01555 Eigenvalues --- 0.01836 0.01863 0.02048 0.02115 0.02133 Eigenvalues --- 0.02173 0.02182 0.02199 0.02214 0.02219 Eigenvalues --- 0.02232 0.02237 0.02248 0.02266 0.02269 Eigenvalues --- 0.02287 0.02304 0.02312 0.02328 0.02500 Eigenvalues --- 0.02531 0.02649 0.02960 0.03138 0.03930 Eigenvalues --- 0.04930 0.05034 0.05503 0.05594 0.05686 Eigenvalues --- 0.05866 0.05879 0.06663 0.06699 0.07380 Eigenvalues --- 0.07592 0.08246 0.08490 0.09351 0.12560 Eigenvalues --- 0.14316 0.15176 0.15339 0.15969 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16048 0.16080 0.16152 0.16632 0.17049 Eigenvalues --- 0.17918 0.19241 0.20326 0.21848 0.22005 Eigenvalues --- 0.22711 0.22828 0.23179 0.23920 0.24059 Eigenvalues --- 0.24208 0.24593 0.24862 0.24935 0.25040 Eigenvalues --- 0.25133 0.25811 0.26130 0.26737 0.27424 Eigenvalues --- 0.28121 0.28918 0.29501 0.30891 0.31837 Eigenvalues --- 0.32072 0.32632 0.33843 0.34573 0.34696 Eigenvalues --- 0.34763 0.34788 0.34958 0.35094 0.35201 Eigenvalues --- 0.35509 0.35539 0.35553 0.35625 0.35657 Eigenvalues --- 0.35699 0.35735 0.35777 0.36099 0.36214 Eigenvalues --- 0.36348 0.40516 0.42166 0.42674 0.42915 Eigenvalues --- 0.43232 0.43623 0.45247 0.46211 0.46505 Eigenvalues --- 0.46787 0.47135 0.47769 0.47933 0.48143 Eigenvalues --- 0.48796 0.49294 0.49706 0.50419 0.52327 Eigenvalues --- 0.52937 0.53591 0.55512 0.56525 0.61829 Eigenvalues --- 0.63826 0.66440 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.76652312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36972 0.63028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 0.00000 1.98287 A37 2.11016 0.00000 -0.00000 0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 -0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.130845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742101 2.564960 2 9 0 -3.544091 -1.096301 1.742073 3 9 0 -7.012070 -1.095455 -1.396287 4 8 0 -0.865233 0.259249 -1.277719 5 7 0 -2.115858 2.041383 0.697993 6 7 0 1.541439 -1.027596 0.241458 7 7 0 -1.825197 2.732956 -0.428578 8 7 0 -3.466548 3.760641 0.715329 9 7 0 8.631452 0.989110 -1.646297 10 6 0 -1.554563 -0.222018 -0.147399 11 6 0 -0.891112 -1.573633 0.259091 12 6 0 -1.418856 0.803650 1.001163 13 6 0 -3.034125 -0.459191 -0.479890 14 6 0 -0.807402 -2.533735 -0.931435 15 6 0 0.474801 -1.398874 0.874062 16 6 0 -3.958746 -0.882443 0.470414 17 6 0 -3.520403 -0.262428 -1.771216 18 6 0 2.647325 -0.984045 1.066490 19 6 0 -5.295155 -1.103953 0.198078 20 6 0 -4.854922 -0.471518 -2.097400 21 6 0 -3.096807 2.668759 1.361310 22 6 0 2.403781 -1.338323 2.362191 23 6 0 -5.719132 -0.888641 -1.101614 24 6 0 3.943458 -0.568811 0.499216 25 6 0 -2.662879 3.751175 -0.373893 26 6 0 5.124090 -0.627942 1.248148 27 6 0 4.002208 -0.102741 -0.818178 28 6 0 6.330487 -0.227892 0.702080 29 6 0 5.204150 0.298947 -1.375123 30 6 0 6.375548 0.238913 -0.615448 31 6 0 7.623698 0.653855 -1.186124 32 1 0 -1.536253 -2.013694 1.023191 33 1 0 -0.361582 1.030400 1.145483 34 1 0 -1.832997 0.414647 1.929548 35 1 0 -0.149585 -2.126560 -1.698742 36 1 0 -1.795157 -2.698603 -1.365867 37 1 0 -0.410399 -3.497927 -0.606850 38 1 0 -1.056857 1.213245 -1.356961 39 1 0 -2.821398 0.056146 -2.533929 40 1 0 -5.975929 -1.431709 0.973070 41 1 0 -5.224428 -0.316809 -3.103691 42 1 0 -3.499179 2.303532 2.295319 43 1 0 3.089956 -1.379106 3.194273 44 1 0 -2.689058 4.508814 -1.144065 45 1 0 5.108158 -0.995930 2.267396 46 1 0 3.089245 -0.058917 -1.398318 47 1 0 7.239660 -0.278092 1.289778 48 1 0 5.240055 0.660389 -2.396310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099220 3.602085 6.180506 2.939983 0.000000 6 N 2.557090 5.302753 8.709152 3.123450 4.796132 7 N 5.967310 4.725413 6.518960 2.786000 1.353484 8 N 7.173826 4.964887 6.372701 4.795709 2.186438 9 N 9.345741 12.809131 15.783779 9.531819 11.050233 10 C 3.869028 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358857 2.392052 3.842002 12 C 3.690747 2.945401 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912644 14 C 3.907782 4.086971 6.386129 2.814963 5.029791 15 C 1.746878 4.122680 7.829418 3.029063 4.310207 16 C 5.222994 1.354544 3.585071 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229177 9.969032 4.402176 5.654813 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138057 4.650954 21 C 5.973865 3.810606 6.091217 4.213091 1.340094 22 C 1.716314 5.985006 10.141173 5.146614 5.883800 23 C 7.483052 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608307 11.130763 5.192946 6.600602 25 C 7.102611 5.362077 6.591705 4.030133 2.090827 26 C 4.703768 8.694865 12.429722 6.560419 7.735943 27 C 4.972217 8.030485 11.074024 4.902469 6.657836 28 C 6.076777 9.967097 13.534387 7.478990 8.745877 29 C 6.288667 9.391238 12.295562 6.070295 7.804897 30 C 6.760814 10.282993 13.476593 7.271034 8.779408 31 C 8.190625 11.677195 14.741436 8.498591 10.016690 32 H 2.769235 2.321598 6.056535 3.303139 4.109179 33 H 3.306488 3.873905 7.430265 2.592343 2.073601 34 H 3.422996 2.290405 6.337538 3.353696 2.059856 35 H 4.374087 4.941996 6.946104 2.526163 5.194451 36 H 4.778492 3.909659 5.457765 3.101841 5.179752 37 H 3.805944 4.594047 7.069451 3.843607 5.940973 38 H 5.231928 4.596124 6.387191 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333644 3.858014 40 H 6.916776 2.572489 2.607779 5.834775 5.199826 41 H 8.356737 5.187732 2.591753 4.761155 5.447667 42 H 5.871836 3.444846 6.125477 4.887060 2.129260 43 H 2.452044 6.797018 11.099758 6.190835 6.710563 44 H 8.040163 6.362247 7.082364 4.626337 3.132084 45 H 4.433534 8.668763 12.662244 7.058663 7.992166 46 H 4.901231 7.412109 10.154357 3.969089 5.991567 47 H 6.775763 10.824201 14.525662 8.518807 9.656909 48 H 7.110881 9.867796 12.417632 6.219863 8.098846 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944905 2.249154 0.000000 9 N 7.609139 10.670770 12.634091 0.000000 10 C 3.222638 2.980633 4.501284 10.366698 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562859 2.435465 3.608121 10.394813 1.545835 13 C 4.666820 3.413787 4.407099 11.812864 1.534895 14 C 3.026745 5.387653 7.028660 10.100170 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293172 4.675518 12.903343 2.568647 17 C 5.500780 3.694418 4.729788 12.216772 2.550087 18 C 1.380420 6.004562 7.746921 6.860199 4.439603 19 C 6.837158 5.211063 5.222608 14.203275 3.858652 20 C 6.833222 4.715173 5.267846 13.572738 3.841501 21 C 6.035764 2.196546 1.321441 12.223706 3.607119 22 C 2.310345 6.499843 7.948103 7.763299 4.817952 23 C 7.385056 5.360193 5.476426 14.483159 4.324182 24 C 2.458987 6.711173 8.584815 5.385873 5.546766 25 C 6.394654 1.319648 1.353654 11.696577 4.131092 26 C 3.742798 7.899344 9.661398 4.826413 6.834964 27 C 2.834355 6.492427 8.547496 4.827817 5.598382 28 C 4.877159 8.749868 10.577829 3.505768 7.930678 29 C 4.217642 7.498804 9.567357 3.506602 6.889043 30 C 5.070201 8.573645 10.537570 2.591244 7.957273 31 C 6.469863 9.704542 11.673097 1.157465 9.278285 32 H 3.325009 4.972103 6.096209 10.932759 2.140262 33 H 2.945182 2.741994 4.156929 9.416496 2.159467 34 H 4.039373 3.306868 3.916439 11.073453 2.190109 35 H 2.798510 5.294893 7.175592 9.317551 2.829826 36 H 4.063081 5.511918 6.989045 11.063093 2.770564 37 H 3.260649 6.391974 7.985926 10.147366 3.500255 38 H 3.785162 1.939527 4.073111 9.695219 1.941837 39 H 5.283144 3.548271 4.969626 11.525020 2.716205 40 H 7.563689 6.044637 5.772688 15.036523 4.718822 41 H 7.581042 5.292642 5.856676 13.993385 4.713444 42 H 6.381426 3.225870 2.149558 12.822490 4.015819 43 H 3.352698 7.361578 8.691945 7.729667 5.837566 44 H 7.104127 2.100440 2.149791 11.865685 4.966003 45 H 4.102062 8.321315 9.927712 5.627697 7.128957 46 H 2.454161 5.734691 7.876226 5.645876 4.812105 47 H 5.842128 9.705194 11.457061 3.487609 8.911060 48 H 4.846325 7.621370 9.751861 3.488861 7.211316 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571355 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442291 5.911483 4.281166 2.220129 19 C 4.429438 4.394268 2.446961 4.843553 5.816900 20 C 4.741255 4.799343 2.435528 4.689844 6.172157 21 C 4.906920 2.534533 3.630154 6.128948 5.435019 22 C 3.915956 4.588355 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182701 6.521383 24 C 4.943722 5.557879 7.046795 5.336512 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168891 6.702283 8.340926 6.600396 4.727596 27 C 5.221936 5.789602 7.053472 5.390260 4.121437 28 C 7.359262 7.823417 9.441742 7.676896 5.974097 29 C 6.582509 7.054479 8.321381 6.660308 5.505286 30 C 7.540191 7.980294 9.436507 7.705984 6.302365 31 C 8.919211 9.304539 10.739032 9.017152 7.717823 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583520 34 H 2.762396 1.088455 2.830493 4.234386 3.119109 35 H 2.165341 4.181707 3.547716 1.089622 2.745670 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717113 38 H 3.225800 2.420653 2.734206 3.779306 3.761197 39 H 3.766051 3.875920 2.128356 3.651253 4.959477 40 H 5.136660 5.075878 3.422148 5.617408 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033818 42 H 5.097121 2.872669 3.943438 6.407555 5.614294 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495969 4.465832 5.024069 7.292690 6.998830 45 H 6.352816 6.887943 8.610020 6.898638 4.855074 46 H 4.569968 5.179238 6.204787 4.639672 3.714096 47 H 8.297602 8.730600 10.426657 8.647365 6.869665 48 H 7.045084 7.476927 8.566689 6.994285 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761338 4.310918 6.813585 4.518760 4.991491 22 C 6.653449 7.303325 1.365162 8.000745 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908478 7.807557 1.474510 9.258998 9.174060 25 C 4.884929 4.335535 7.259150 5.552323 5.060303 26 C 9.119624 9.163919 2.508819 10.482838 10.526056 27 C 8.102172 7.584422 2.482817 9.406177 8.956627 28 C 10.312634 10.156693 3.777598 11.669492 11.532988 29 C 9.421271 8.751563 3.760970 10.708805 10.114358 30 C 10.451515 9.975820 4.268980 11.775841 11.350082 31 C 11.800734 11.197003 5.702742 13.111165 12.562358 32 H 2.730158 3.848701 4.308639 3.954464 4.809362 33 H 4.129682 4.489620 3.621843 5.458313 5.741268 34 H 2.886230 4.123279 4.772263 4.158205 5.112107 35 H 4.556619 3.852617 4.095675 5.578580 5.003828 36 H 3.369196 3.012595 5.347122 4.151966 3.854505 37 H 4.537843 4.636413 4.297598 5.499078 5.579846 38 H 4.018976 2.901426 4.941878 5.074517 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700259 4.808462 7.077972 4.385762 5.369816 43 H 7.572997 8.342655 2.208949 8.908590 9.588880 44 H 5.769254 4.883564 7.970886 6.332159 5.513939 45 H 9.243959 9.555129 2.738251 10.607671 10.889877 46 H 7.337883 6.623285 2.669538 8.598764 7.985534 47 H 11.244594 11.186996 4.651642 12.609340 12.561422 48 H 9.757887 8.831078 4.627893 10.992470 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059415 8.842051 0.000000 24 C 7.796820 2.536421 9.799520 0.000000 25 C 2.090657 7.685062 5.603406 7.941554 0.000000 26 C 8.858001 3.024205 11.097964 1.399388 9.079898 27 C 7.926374 3.767809 9.757173 1.398642 7.711902 28 C 9.884283 4.405457 12.201771 2.419770 9.892993 29 C 9.055936 4.948762 10.991054 2.419813 8.649305 30 C 9.976835 5.208545 12.156851 2.794630 9.699871 31 C 11.201718 6.618674 13.431960 4.228409 10.773428 32 H 4.947223 4.215793 4.824627 5.691175 6.037784 33 H 3.195663 3.839070 6.118456 4.637727 3.873898 34 H 2.645965 4.605472 5.097897 6.031623 4.138473 35 H 6.406647 4.861293 5.736625 4.900061 6.528372 36 H 6.159575 5.777530 4.329362 6.398925 6.583052 37 H 7.008456 4.625873 5.935976 5.362758 7.594564 38 H 3.697151 5.684945 5.120541 5.623545 3.160193 39 H 4.698349 7.295137 3.367642 7.440014 4.283004 40 H 5.025327 8.494581 2.159903 9.968118 6.297055 41 H 5.777250 9.439752 2.140102 9.853658 5.528275 42 H 1.080585 6.936318 5.163072 8.177358 3.149564 43 H 7.617152 1.079287 9.813014 2.940813 8.493921 44 H 3.135119 8.509985 6.189965 8.513103 1.080679 45 H 9.031744 2.727614 11.339839 2.159958 9.481583 46 H 7.302260 4.030902 8.852343 2.142500 6.975182 47 H 10.748563 5.065560 13.191733 3.402125 10.819568 48 H 9.362507 5.889196 11.143586 3.402376 8.723502 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518860 8.387846 33 H 5.731774 4.917584 6.823759 6.153523 7.008299 34 H 7.067698 6.470495 8.280218 7.775325 8.595819 35 H 6.224280 4.701980 7.166604 5.886450 7.024695 36 H 7.680930 6.375570 8.741104 7.614176 8.715076 37 H 6.504491 5.571629 7.605654 6.821265 7.746814 38 H 6.955621 5.255116 7.803164 6.327438 7.532583 39 H 8.826260 7.037801 9.711304 8.112410 9.396690 40 H 11.132481 10.224380 12.368124 11.554365 12.564767 41 H 11.230633 9.507902 12.165848 10.588783 11.876852 42 H 9.167926 8.470822 10.274670 9.656005 10.499783 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651643 8.133000 10.353590 8.948692 10.033871 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327236 3.265167 0.000000 34 H 9.959604 2.608904 1.777350 0.000000 35 H 8.271481 3.056879 4.254522 4.738787 0.000000 36 H 9.999305 2.498746 4.718842 4.533599 1.773681 37 H 9.061985 2.475384 4.855800 4.874970 1.772259 38 H 8.700237 4.038326 2.603664 3.470057 3.477679 39 H 10.548642 4.311489 4.531880 4.585639 3.549694 40 H 13.927008 4.477940 6.132911 4.635490 6.447301 41 H 13.026649 5.789060 6.596796 6.113127 5.568044 42 H 11.771162 4.910176 3.575962 2.545159 6.840908 43 H 6.623867 5.149573 4.681493 5.390042 5.915650 44 H 11.009787 6.969151 4.770591 5.190582 7.126344 45 H 4.580014 6.836087 5.939929 7.091086 6.682248 46 H 4.595034 5.574951 4.423317 5.960488 3.854272 47 H 2.673218 8.949862 7.714393 9.121530 8.182238 48 H 2.673265 8.047487 6.637736 8.294667 6.107528 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163254 4.707227 2.416141 0.000000 40 H 4.955250 6.143332 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428789 7.184711 4.526899 5.369522 4.672758 43 H 6.811775 5.584839 6.680574 8.355618 9.334173 44 H 7.266024 8.341989 3.683773 4.666421 7.111652 45 H 7.984701 6.706396 7.484907 9.329386 11.167908 46 H 5.552150 4.969982 4.337080 6.019846 9.470238 47 H 9.723129 8.513985 8.835242 10.768349 13.269625 48 H 7.863767 7.240262 6.406012 8.085238 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244356 0.000000 43 H 10.484360 7.601753 0.000000 44 H 5.792656 4.165204 9.321254 0.000000 45 H 11.664995 9.218106 2.253678 10.135919 0.000000 46 H 8.490698 7.914003 4.778576 7.370047 4.288527 47 H 13.215807 11.090471 4.696742 11.287936 2.452413 48 H 10.533788 10.054129 6.327486 8.902209 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995221576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000668 -0.000002866 -0.000002100 2 9 0.000000409 -0.000002143 -0.000000399 3 9 -0.000000334 0.000001296 0.000000343 4 8 -0.000000293 0.000001418 0.000000573 5 7 0.000000061 -0.000000811 0.000002777 6 7 0.000000284 -0.000000161 -0.000001531 7 7 -0.000000310 0.000000301 0.000003867 8 7 -0.000000131 -0.000000773 0.000005120 9 7 -0.000000235 0.000002246 -0.000000705 10 6 -0.000000127 0.000000048 0.000000258 11 6 0.000000037 -0.000000284 -0.000001553 12 6 0.000000131 -0.000001098 0.000001315 13 6 -0.000000171 0.000000381 0.000000210 14 6 -0.000000111 0.000000990 -0.000002629 15 6 0.000000005 -0.000001142 -0.000001441 16 6 0.000000214 -0.000000668 -0.000000198 17 6 -0.000000253 0.000001859 0.000000745 18 6 0.000000390 -0.000001163 -0.000001399 19 6 0.000000135 -0.000000449 0.000000028 20 6 -0.000000456 0.000002196 0.000000568 21 6 0.000000476 -0.000002027 0.000003847 22 6 0.000000551 -0.000002649 -0.000002036 23 6 -0.000000151 0.000001018 0.000000371 24 6 0.000000057 -0.000000457 -0.000001438 25 6 -0.000000099 0.000000274 0.000004830 26 6 0.000000313 -0.000001273 -0.000001758 27 6 -0.000000144 0.000001092 -0.000000864 28 6 0.000000211 -0.000000561 -0.000001695 29 6 -0.000000181 0.000001778 -0.000000588 30 6 -0.000000013 0.000000962 -0.000001038 31 6 -0.000000701 0.000001474 -0.000000610 32 1 0.000000331 -0.000001250 -0.000001891 33 1 0.000000192 -0.000001353 0.000001376 34 1 0.000000423 -0.000002307 0.000000945 35 1 -0.000000274 0.000001921 -0.000002313 36 1 -0.000000175 0.000001475 -0.000002592 37 1 0.000000009 0.000000645 -0.000003811 38 1 -0.000000311 0.000001493 0.000001705 39 1 -0.000000566 0.000002759 0.000000762 40 1 0.000000255 -0.000001364 -0.000000251 41 1 -0.000000673 0.000003329 0.000000845 42 1 0.000000366 -0.000002761 0.000003520 43 1 0.000000718 -0.000003555 -0.000002184 44 1 -0.000000436 0.000001208 0.000005836 45 1 0.000000531 -0.000002472 -0.000002139 46 1 -0.000000314 0.000001742 -0.000000629 47 1 0.000000259 -0.000001273 -0.000001804 48 1 -0.000000568 0.000002955 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001595 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 0.000000075 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -2.55D-11 DEPred=-2.13D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00080 0.00268 0.00338 0.00400 0.00521 Eigenvalues --- 0.00800 0.01016 0.01249 0.01528 0.01606 Eigenvalues --- 0.01839 0.01854 0.02047 0.02115 0.02133 Eigenvalues --- 0.02173 0.02182 0.02199 0.02214 0.02221 Eigenvalues --- 0.02231 0.02237 0.02245 0.02267 0.02276 Eigenvalues --- 0.02286 0.02303 0.02313 0.02325 0.02497 Eigenvalues --- 0.02534 0.02624 0.02971 0.03039 0.03926 Eigenvalues --- 0.04927 0.05008 0.05506 0.05586 0.05688 Eigenvalues --- 0.05810 0.05948 0.06633 0.06688 0.07354 Eigenvalues --- 0.07584 0.08224 0.08561 0.09367 0.12397 Eigenvalues --- 0.14610 0.14841 0.15560 0.15972 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16060 0.16097 0.16158 0.16639 0.17200 Eigenvalues --- 0.17806 0.19184 0.20263 0.21960 0.22137 Eigenvalues --- 0.22779 0.22830 0.23255 0.23875 0.24056 Eigenvalues --- 0.24221 0.24587 0.24857 0.24931 0.25029 Eigenvalues --- 0.25159 0.25842 0.26122 0.26771 0.27567 Eigenvalues --- 0.28164 0.28993 0.29507 0.31033 0.31765 Eigenvalues --- 0.32540 0.32933 0.33883 0.34572 0.34696 Eigenvalues --- 0.34776 0.34787 0.34974 0.35092 0.35237 Eigenvalues --- 0.35501 0.35535 0.35550 0.35624 0.35646 Eigenvalues --- 0.35710 0.35776 0.35836 0.36110 0.36203 Eigenvalues --- 0.36378 0.40858 0.42140 0.42482 0.42837 Eigenvalues --- 0.43298 0.44790 0.45512 0.46169 0.46650 Eigenvalues --- 0.46760 0.47135 0.47776 0.47901 0.48136 Eigenvalues --- 0.49195 0.49235 0.49928 0.51592 0.52236 Eigenvalues --- 0.52876 0.53534 0.55680 0.56619 0.61788 Eigenvalues --- 0.63957 0.66916 1.30238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.10945964D-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: 0.42047 0.57953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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-3.13976 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 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 0.000014 0.000004 NO Predicted change in Energy=-2.169246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742102 2.564963 2 9 0 -3.544092 -1.096296 1.742076 3 9 0 -7.012070 -1.095457 -1.396285 4 8 0 -0.865233 0.259245 -1.277719 5 7 0 -2.115857 2.041385 0.697987 6 7 0 1.541439 -1.027596 0.241460 7 7 0 -1.825193 2.732955 -0.428585 8 7 0 -3.466546 3.760643 0.715316 9 7 0 8.631449 0.989118 -1.646296 10 6 0 -1.554563 -0.222019 -0.147398 11 6 0 -0.891112 -1.573633 0.259095 12 6 0 -1.418856 0.803652 1.001161 13 6 0 -3.034124 -0.459193 -0.479889 14 6 0 -0.807403 -2.533738 -0.931428 15 6 0 0.474801 -1.398874 0.874065 16 6 0 -3.958746 -0.882441 0.470416 17 6 0 -3.520402 -0.262433 -1.771216 18 6 0 2.647325 -0.984045 1.066492 19 6 0 -5.295155 -1.103952 0.198081 20 6 0 -4.854922 -0.471524 -2.097399 21 6 0 -3.096807 2.668762 1.361301 22 6 0 2.403782 -1.338324 2.362193 23 6 0 -5.719132 -0.888644 -1.101612 24 6 0 3.943458 -0.568811 0.499217 25 6 0 -2.662875 3.751174 -0.373904 26 6 0 5.124094 -0.627967 1.248140 27 6 0 4.002202 -0.102715 -0.818168 28 6 0 6.330490 -0.227915 0.702071 29 6 0 5.204143 0.298976 -1.375113 30 6 0 6.375546 0.238917 -0.615447 31 6 0 7.623695 0.653861 -1.186122 32 1 0 -1.536253 -2.013693 1.023196 33 1 0 -0.361582 1.030401 1.145481 34 1 0 -1.832998 0.414652 1.929547 35 1 0 -0.149586 -2.126565 -1.698737 36 1 0 -1.795158 -2.698607 -1.365860 37 1 0 -0.410400 -3.497930 -0.606841 38 1 0 -1.056855 1.213240 -1.356964 39 1 0 -2.821397 0.056139 -2.533929 40 1 0 -5.975930 -1.431706 0.973073 41 1 0 -5.224427 -0.316817 -3.103691 42 1 0 -3.499180 2.303538 2.295309 43 1 0 3.089958 -1.379105 3.194275 44 1 0 -2.689052 4.508811 -1.144078 45 1 0 5.108166 -0.995977 2.267380 46 1 0 3.089235 -0.058872 -1.398301 47 1 0 7.239667 -0.278134 1.289762 48 1 0 5.240044 0.660438 -2.396292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623218 4.258279 6.295465 0.000000 5 N 5.099225 3.602086 6.180507 2.939983 0.000000 6 N 2.557090 5.302753 8.709152 3.123449 4.796131 7 N 5.967314 4.725415 6.518962 2.785999 1.353484 8 N 7.173832 4.964888 6.372701 4.795708 2.186438 9 N 9.345741 12.809130 15.783777 9.531816 11.050226 10 C 3.869030 2.879704 5.666304 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690751 2.945401 6.374826 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912644 14 C 3.907780 4.086971 6.386129 2.814963 5.029791 15 C 1.746878 4.122680 7.829418 3.029063 4.310208 16 C 5.222996 1.354544 3.585071 3.732191 3.463638 17 C 6.261885 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229178 9.969032 4.402177 5.654814 19 C 6.521442 2.334567 2.343047 4.864206 4.500110 20 C 7.398975 4.104898 2.352476 4.138057 4.650954 21 C 5.973871 3.810606 6.091216 4.213090 1.340094 22 C 1.716314 5.985008 10.141174 5.146615 5.883803 23 C 7.483053 3.586151 1.342122 4.990891 4.980685 24 C 3.981809 7.608307 11.130762 5.192946 6.600600 25 C 7.102615 5.362078 6.591706 4.030132 2.090827 26 C 4.703768 8.694869 12.429723 6.560423 7.735954 27 C 4.972216 8.030480 11.074021 4.902462 6.657818 28 C 6.076777 9.967099 13.534387 7.478993 8.745886 29 C 6.288666 9.391234 12.295559 6.070288 7.804879 30 C 6.760814 10.282992 13.476592 7.271032 8.779403 31 C 8.190624 11.677194 14.741435 8.498589 10.016684 32 H 2.769235 2.321599 6.056535 3.303139 4.109179 33 H 3.306493 3.873905 7.430265 2.592344 2.073601 34 H 3.423001 2.290405 6.337537 3.353696 2.059856 35 H 4.374086 4.941996 6.946103 2.526162 5.194451 36 H 4.778490 3.909659 5.457764 3.101841 5.179753 37 H 3.805940 4.594048 7.069452 3.843606 5.940973 38 H 5.231930 4.596124 6.387191 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858014 40 H 6.916778 2.572489 2.607779 5.834775 5.199827 41 H 8.356738 5.187732 2.591753 4.761154 5.447667 42 H 5.871843 3.444845 6.125474 4.887059 2.129260 43 H 2.452044 6.797020 11.099759 6.190836 6.710567 44 H 8.040167 6.362249 7.082366 4.626337 3.132084 45 H 4.433534 8.668770 12.662246 7.058669 7.992188 46 H 4.901230 7.412101 10.154353 3.969075 5.991534 47 H 6.775763 10.824206 14.525663 8.518811 9.656925 48 H 7.110881 9.867789 12.417628 6.219853 8.098818 6 7 8 9 10 6 N 0.000000 7 N 5.091651 0.000000 8 N 6.944904 2.249154 0.000000 9 N 7.609139 10.670761 12.634082 0.000000 10 C 3.222637 2.980634 4.501284 10.366696 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562858 2.435465 3.608121 10.394808 1.545835 13 C 4.666820 3.413788 4.407099 11.812862 1.534895 14 C 3.026745 5.387653 7.028659 10.100172 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506861 4.293173 4.675518 12.903341 2.568647 17 C 5.500779 3.694419 4.729787 12.216770 2.550087 18 C 1.380420 6.004562 7.746922 6.860199 4.439603 19 C 6.837158 5.211065 5.222608 14.203273 3.858652 20 C 6.833221 4.715175 5.267845 13.572736 3.841501 21 C 6.035763 2.196546 1.321441 12.223699 3.607119 22 C 2.310345 6.499845 7.948107 7.763298 4.817953 23 C 7.385055 5.360196 5.476426 14.483157 4.324182 24 C 2.458987 6.711170 8.584814 5.385873 5.546765 25 C 6.394652 1.319648 1.353654 11.696567 4.131092 26 C 3.742796 7.899354 9.661412 4.826413 6.834967 27 C 2.834356 6.492406 8.547474 4.827817 5.598375 28 C 4.877158 8.749875 10.577840 3.505768 7.930681 29 C 4.217643 7.498783 9.567335 3.506602 6.889037 30 C 5.070201 8.573638 10.537564 2.591244 7.957271 31 C 6.469863 9.704534 11.673089 1.157465 9.278283 32 H 3.325009 4.972104 6.096210 10.932759 2.140262 33 H 2.945181 2.741994 4.156930 9.416491 2.159467 34 H 4.039373 3.306868 3.916439 11.073450 2.190108 35 H 2.798511 5.294892 7.175591 9.317553 2.829825 36 H 4.063082 5.511919 6.989045 11.063095 2.770564 37 H 3.260650 6.391974 7.985926 10.147368 3.500255 38 H 3.785160 1.939526 4.073109 9.695214 1.941837 39 H 5.283143 3.548272 4.969624 11.525017 2.716205 40 H 7.563689 6.044639 5.772689 15.036522 4.718822 41 H 7.581041 5.292644 5.856675 13.993382 4.713444 42 H 6.381426 3.225870 2.149558 12.822485 4.015818 43 H 3.352698 7.361580 8.691949 7.729665 5.837568 44 H 7.104124 2.100440 2.149791 11.865673 4.966004 45 H 4.102060 8.321336 9.927740 5.627698 7.128964 46 H 2.454163 5.734654 7.876188 5.645876 4.812093 47 H 5.842126 9.705208 11.457081 3.487609 8.911064 48 H 4.846327 7.621337 9.751825 3.488861 7.211307 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823992 4.481737 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442292 5.911483 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843553 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630153 6.128947 5.435020 22 C 3.915957 4.588358 6.198478 4.752753 2.437039 23 C 5.062659 5.077194 2.789307 5.182701 6.521383 24 C 4.943722 5.557878 7.046795 5.336512 3.586237 25 C 5.647424 3.482279 4.228031 6.576757 6.158362 26 C 6.168890 6.702292 8.340929 6.600389 4.727595 27 C 5.221937 5.789588 7.053467 5.390269 4.121437 28 C 7.359261 7.823423 9.441744 7.676891 5.974096 29 C 6.582510 7.054466 8.321376 6.660316 5.505287 30 C 7.540191 7.980291 9.436505 7.705986 6.302365 31 C 8.919211 9.304535 10.739030 9.017154 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583521 34 H 2.762397 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181707 3.547715 1.089622 2.745670 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779306 3.761197 39 H 3.766051 3.875920 2.128356 3.651253 4.959477 40 H 5.136660 5.075878 3.422148 5.617408 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943436 6.407554 5.614296 43 H 4.949953 5.468416 7.200701 5.791720 3.496113 44 H 6.495969 4.465832 5.024070 7.292690 6.998829 45 H 6.352813 6.887960 8.610024 6.898626 4.855072 46 H 4.569970 5.179213 6.204778 4.639689 3.714098 47 H 8.297600 8.730611 10.426660 8.647356 6.869664 48 H 7.045086 7.476908 8.566682 6.994298 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761338 4.310916 6.813587 4.518760 4.991490 22 C 6.653451 7.303326 1.365162 8.000746 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807556 1.474510 9.258997 9.174059 25 C 4.884931 4.335536 7.259150 5.552325 5.060304 26 C 9.119627 9.163920 2.508819 10.482840 10.526056 27 C 8.102168 7.584417 2.482817 9.406173 8.956623 28 C 10.312636 10.156694 3.777597 11.669494 11.532989 29 C 9.421267 8.751558 3.760970 10.708801 10.114354 30 C 10.451514 9.975818 4.268980 11.775840 11.350080 31 C 11.800732 11.197001 5.702742 13.111164 12.562356 32 H 2.730159 3.848701 4.308639 3.954465 4.809362 33 H 4.129682 4.489620 3.621844 5.458313 5.741268 34 H 2.886229 4.123278 4.772264 4.158205 5.112106 35 H 4.556618 3.852616 4.095675 5.578579 5.003827 36 H 3.369196 3.012595 5.347122 4.151966 3.854505 37 H 4.537843 4.636413 4.297597 5.499079 5.579845 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700257 4.808460 7.077974 4.385759 5.369813 43 H 7.572998 8.342656 2.208949 8.908592 9.588880 44 H 5.769256 4.883565 7.970885 6.332162 5.513941 45 H 9.243964 9.555131 2.738250 10.607674 10.889879 46 H 7.337875 6.623278 2.669538 8.598758 7.985528 47 H 11.244598 11.186998 4.651642 12.609343 12.561423 48 H 9.757881 8.831072 4.627893 10.992464 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059414 8.842052 0.000000 24 C 7.796820 2.536421 9.799520 0.000000 25 C 2.090657 7.685065 5.603407 7.941551 0.000000 26 C 8.858015 3.024206 11.097965 1.399388 9.079911 27 C 7.926355 3.767808 9.757170 1.398642 7.711879 28 C 9.884293 4.405457 12.201772 2.419770 9.893002 29 C 9.055917 4.948761 10.991050 2.419813 8.649281 30 C 9.976831 5.208545 12.156850 2.794629 9.699863 31 C 11.201712 6.618673 13.431958 4.228409 10.773419 32 H 4.947224 4.215793 4.824627 5.691174 6.037785 33 H 3.195663 3.839073 6.118456 4.637726 3.873898 34 H 2.645965 4.605475 5.097896 6.031623 4.138473 35 H 6.406646 4.861293 5.736624 4.900062 6.528370 36 H 6.159574 5.777529 4.329361 6.398925 6.583053 37 H 7.008456 4.625870 5.935976 5.362758 7.594564 38 H 3.697149 5.684946 5.120542 5.623543 3.160192 39 H 4.698347 7.295137 3.367642 7.440013 4.283003 40 H 5.025326 8.494583 2.159903 9.968118 6.297057 41 H 5.777248 9.439752 2.140102 9.853657 5.528275 42 H 1.080585 6.936324 5.163070 8.177359 3.149564 43 H 7.617157 1.079287 9.813015 2.940812 8.493924 44 H 3.135119 8.509987 6.189968 8.513099 1.080679 45 H 9.031770 2.727615 11.339842 2.159958 9.481609 46 H 7.302226 4.030900 8.852337 2.142500 6.975142 47 H 10.748582 5.065560 13.191735 3.402125 10.819586 48 H 9.362476 5.889195 11.143581 3.402376 8.723464 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387846 33 H 5.731785 4.917568 6.823767 6.153509 7.008295 34 H 7.067707 6.470484 8.280225 7.775314 8.595817 35 H 6.224274 4.701991 7.166599 5.886459 7.024697 36 H 7.680924 6.375579 8.741099 7.614184 8.715077 37 H 6.504480 5.571642 7.605645 6.821277 7.746816 38 H 6.955626 5.255102 7.803168 6.327425 7.532579 39 H 8.826260 7.037797 9.711304 8.112406 9.396688 40 H 11.132483 10.224377 12.368125 11.554362 12.564765 41 H 11.230633 9.507899 12.165847 10.588780 11.876850 42 H 9.167941 8.470805 10.274682 9.655989 10.499780 43 H 2.913651 4.308255 4.247042 5.307075 5.284607 44 H 9.651655 8.132975 10.353598 8.948667 10.033863 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327232 3.265167 0.000000 34 H 9.959601 2.608905 1.777350 0.000000 35 H 8.271483 3.056879 4.254522 4.738787 0.000000 36 H 9.999306 2.498746 4.718843 4.533599 1.773681 37 H 9.061987 2.475384 4.855800 4.874971 1.772259 38 H 8.700232 4.038326 2.603664 3.470057 3.477678 39 H 10.548640 4.311489 4.531880 4.585639 3.549693 40 H 13.927006 4.477940 6.132911 4.635490 6.447300 41 H 13.026646 5.789060 6.596796 6.113127 5.568042 42 H 11.771158 4.910177 3.575963 2.545160 6.840907 43 H 6.623866 5.149574 4.681496 5.390045 5.915649 44 H 11.009776 6.969152 4.770591 5.190582 7.126342 45 H 4.580014 6.836084 5.939950 7.091104 6.682236 46 H 4.595033 5.574954 4.423288 5.960467 3.854293 47 H 2.673218 8.949860 7.714406 9.121542 8.182230 48 H 2.673265 8.047489 6.637713 8.294650 6.107543 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163255 4.707226 2.416141 0.000000 40 H 4.955250 6.143332 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428788 7.184711 4.526898 5.369519 4.672756 43 H 6.811774 5.584837 6.680575 8.355618 9.334174 44 H 7.266025 8.341989 3.683772 4.666421 7.111655 45 H 7.984689 6.706376 7.484918 9.329389 11.167912 46 H 5.552166 4.970007 4.337055 6.019838 9.470232 47 H 9.723121 8.513972 8.835250 10.768350 13.269628 48 H 7.863780 7.240281 6.405992 8.085231 11.896544 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484361 7.601759 0.000000 44 H 5.792658 4.165204 9.321256 0.000000 45 H 11.664996 9.218134 2.253683 10.135944 0.000000 46 H 8.490693 7.913972 4.778574 7.370005 4.288527 47 H 13.215808 11.090492 4.696743 11.287954 2.452414 48 H 10.533783 10.054101 6.327484 8.902168 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995684126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2799 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000554 -0.000002828 -0.000002058 2 9 0.000000439 -0.000002143 -0.000000409 3 9 -0.000000206 0.000001313 0.000000385 4 8 -0.000000239 0.000001401 0.000000574 5 7 0.000000024 -0.000000947 0.000002927 6 7 0.000000014 -0.000000215 -0.000001353 7 7 -0.000000067 0.000000444 0.000003465 8 7 0.000000064 -0.000001097 0.000005144 9 7 -0.000000369 0.000002190 -0.000000649 10 6 0.000000042 0.000000089 0.000000148 11 6 0.000000121 -0.000000357 -0.000001464 12 6 0.000000221 -0.000001267 0.000001347 13 6 -0.000000081 0.000000437 0.000000203 14 6 -0.000000093 0.000000987 -0.000002663 15 6 0.000000392 -0.000001057 -0.000001646 16 6 0.000000054 -0.000000757 0.000000070 17 6 -0.000000430 0.000001876 0.000000486 18 6 0.000000103 -0.000001098 -0.000001713 19 6 0.000000129 -0.000000450 0.000000009 20 6 -0.000000446 0.000002187 0.000000650 21 6 0.000000111 -0.000001579 0.000003892 22 6 0.000000616 -0.000002745 -0.000001864 23 6 -0.000000252 0.000001035 0.000000216 24 6 0.000000179 -0.000000428 -0.000001389 25 6 -0.000000306 0.000000328 0.000005066 26 6 0.000000374 -0.000001244 -0.000001674 27 6 -0.000000177 0.000001079 -0.000000993 28 6 0.000000141 -0.000000571 -0.000001513 29 6 -0.000000270 0.000001714 -0.000000655 30 6 -0.000000095 0.000000948 -0.000001066 31 6 -0.000000378 0.000001591 -0.000000744 32 1 0.000000272 -0.000001238 -0.000001871 33 1 0.000000208 -0.000001341 0.000001359 34 1 0.000000383 -0.000002314 0.000000975 35 1 -0.000000290 0.000001920 -0.000002288 36 1 -0.000000191 0.000001472 -0.000002599 37 1 -0.000000011 0.000000673 -0.000003805 38 1 -0.000000335 0.000001497 0.000001725 39 1 -0.000000541 0.000002763 0.000000792 40 1 0.000000262 -0.000001368 -0.000000248 41 1 -0.000000660 0.000003330 0.000000876 42 1 0.000000416 -0.000002779 0.000003472 43 1 0.000000770 -0.000003568 -0.000002131 44 1 -0.000000398 0.000001163 0.000005832 45 1 0.000000515 -0.000002396 -0.000002144 46 1 -0.000000297 0.000001667 -0.000000622 47 1 0.000000283 -0.000001203 -0.000001771 48 1 -0.000000551 0.000002890 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001590 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 0.000000042 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 3.96D-11 DEPred=-2.17D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00244 0.00283 0.00368 0.00531 Eigenvalues --- 0.00670 0.01014 0.01283 0.01533 0.01548 Eigenvalues --- 0.01838 0.01869 0.02046 0.02116 0.02133 Eigenvalues --- 0.02173 0.02182 0.02201 0.02215 0.02221 Eigenvalues --- 0.02232 0.02237 0.02248 0.02267 0.02269 Eigenvalues --- 0.02286 0.02304 0.02313 0.02326 0.02501 Eigenvalues --- 0.02531 0.02621 0.02955 0.03096 0.03929 Eigenvalues --- 0.04931 0.05007 0.05492 0.05595 0.05684 Eigenvalues --- 0.05833 0.05867 0.06603 0.06698 0.07372 Eigenvalues --- 0.07592 0.08267 0.08407 0.09348 0.12541 Eigenvalues --- 0.14237 0.15135 0.15445 0.15973 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16046 0.16085 0.16136 0.16618 0.17068 Eigenvalues --- 0.17979 0.19156 0.20220 0.21872 0.22057 Eigenvalues --- 0.22698 0.22900 0.23195 0.23946 0.24029 Eigenvalues --- 0.24244 0.24593 0.24850 0.24926 0.25025 Eigenvalues --- 0.25129 0.25801 0.26151 0.26745 0.27379 Eigenvalues --- 0.28216 0.28916 0.29508 0.31079 0.31757 Eigenvalues --- 0.32055 0.32703 0.33571 0.34571 0.34688 Eigenvalues --- 0.34737 0.34788 0.34940 0.35102 0.35233 Eigenvalues --- 0.35507 0.35535 0.35548 0.35625 0.35645 Eigenvalues --- 0.35694 0.35734 0.35780 0.36098 0.36220 Eigenvalues --- 0.36251 0.40725 0.42203 0.42734 0.43009 Eigenvalues --- 0.43169 0.43625 0.45130 0.46167 0.46410 Eigenvalues --- 0.46779 0.47135 0.47714 0.47882 0.48142 Eigenvalues --- 0.48622 0.49307 0.49743 0.50424 0.52513 Eigenvalues --- 0.52974 0.53602 0.55314 0.56501 0.61823 Eigenvalues --- 0.63712 0.65776 1.30153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.50720280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63807 0.36193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 -0.00000 -0.00000 0.01306 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 -0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.215645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742099 2.564962 2 9 0 -3.544091 -1.096298 1.742075 3 9 0 -7.012070 -1.095457 -1.396285 4 8 0 -0.865233 0.259247 -1.277719 5 7 0 -2.115858 2.041384 0.697990 6 7 0 1.541439 -1.027595 0.241460 7 7 0 -1.825195 2.732955 -0.428582 8 7 0 -3.466549 3.760641 0.715321 9 7 0 8.631450 0.989113 -1.646296 10 6 0 -1.554563 -0.222018 -0.147398 11 6 0 -0.891112 -1.573632 0.259094 12 6 0 -1.418856 0.803652 1.001161 13 6 0 -3.034124 -0.459192 -0.479890 14 6 0 -0.807402 -2.533737 -0.931431 15 6 0 0.474801 -1.398873 0.874064 16 6 0 -3.958745 -0.882442 0.470415 17 6 0 -3.520402 -0.262431 -1.771216 18 6 0 2.647325 -0.984044 1.066491 19 6 0 -5.295155 -1.103952 0.198080 20 6 0 -4.854922 -0.471522 -2.097399 21 6 0 -3.096809 2.668760 1.361304 22 6 0 2.403781 -1.338323 2.362192 23 6 0 -5.719132 -0.888643 -1.101613 24 6 0 3.943458 -0.568811 0.499216 25 6 0 -2.662878 3.751173 -0.373900 26 6 0 5.124093 -0.627958 1.248143 27 6 0 4.002205 -0.102724 -0.818172 28 6 0 6.330489 -0.227908 0.702074 29 6 0 5.204146 0.298965 -1.375117 30 6 0 6.375547 0.238914 -0.615447 31 6 0 7.623696 0.653857 -1.186123 32 1 0 -1.536253 -2.013692 1.023194 33 1 0 -0.361582 1.030401 1.145481 34 1 0 -1.832997 0.414650 1.929547 35 1 0 -0.149585 -2.126563 -1.698739 36 1 0 -1.795157 -2.698605 -1.365863 37 1 0 -0.410399 -3.497928 -0.606844 38 1 0 -1.056855 1.213242 -1.356963 39 1 0 -2.821398 0.056142 -2.533929 40 1 0 -5.975929 -1.431707 0.973073 41 1 0 -5.224428 -0.316814 -3.103691 42 1 0 -3.499182 2.303534 2.295312 43 1 0 3.089957 -1.379106 3.194274 44 1 0 -2.689056 4.508812 -1.144073 45 1 0 5.108163 -0.995961 2.267386 46 1 0 3.089239 -0.058887 -1.398307 47 1 0 7.239665 -0.278121 1.289767 48 1 0 5.240048 0.660420 -2.396298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623217 4.258279 6.295466 0.000000 5 N 5.099222 3.602084 6.180506 2.939983 0.000000 6 N 2.557090 5.302752 8.709152 3.123449 4.796131 7 N 5.967311 4.725414 6.518962 2.786000 1.353484 8 N 7.173829 4.964886 6.372698 4.795708 2.186438 9 N 9.345741 12.809130 15.783778 9.531817 11.050230 10 C 3.869028 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690748 2.945400 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912644 14 C 3.907781 4.086971 6.386129 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029063 4.310207 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261884 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229177 9.969031 4.402176 5.654814 19 C 6.521441 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138058 4.650954 21 C 5.973867 3.810604 6.091215 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146614 5.883803 23 C 7.483052 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608306 11.130762 5.192946 6.600601 25 C 7.102612 5.362076 6.591705 4.030132 2.090827 26 C 4.703768 8.694867 12.429722 6.560421 7.735951 27 C 4.972216 8.030481 11.074023 4.902464 6.657825 28 C 6.076777 9.967098 13.534387 7.478992 8.745884 29 C 6.288666 9.391235 12.295560 6.070290 7.804886 30 C 6.760814 10.282992 13.476593 7.271032 8.779406 31 C 8.190624 11.677194 14.741435 8.498589 10.016687 32 H 2.769235 2.321597 6.056534 3.303139 4.109178 33 H 3.306490 3.873904 7.430265 2.592343 2.073601 34 H 3.422998 2.290404 6.337537 3.353696 2.059856 35 H 4.374086 4.941995 6.946104 2.526163 5.194451 36 H 4.778491 3.909659 5.457764 3.101841 5.179752 37 H 3.805942 4.594047 7.069451 3.843607 5.940973 38 H 5.231928 4.596124 6.387192 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333645 3.858014 40 H 6.916776 2.572489 2.607779 5.834776 5.199826 41 H 8.356737 5.187732 2.591753 4.761155 5.447667 42 H 5.871839 3.444844 6.125473 4.887060 2.129260 43 H 2.452044 6.797018 11.099759 6.190836 6.710566 44 H 8.040164 6.362247 7.082364 4.626337 3.132084 45 H 4.433534 8.668767 12.662245 7.058667 7.992181 46 H 4.901230 7.412104 10.154355 3.969080 5.991546 47 H 6.775763 10.824204 14.525662 8.518810 9.656920 48 H 7.110881 9.867791 12.417630 6.219857 8.098829 6 7 8 9 10 6 N 0.000000 7 N 5.091652 0.000000 8 N 6.944904 2.249154 0.000000 9 N 7.609139 10.670766 12.634088 0.000000 10 C 3.222637 2.980633 4.501283 10.366697 0.000000 11 C 2.493145 4.460057 5.941001 10.043773 1.559572 12 C 3.562858 2.435465 3.608121 10.394811 1.545835 13 C 4.666820 3.413788 4.407097 11.812863 1.534895 14 C 3.026745 5.387653 7.028659 10.100170 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506861 4.293172 4.675516 12.903341 2.568647 17 C 5.500780 3.694419 4.729785 12.216771 2.550087 18 C 1.380419 6.004562 7.746923 6.860199 4.439603 19 C 6.837158 5.211064 5.222605 14.203274 3.858652 20 C 6.833221 4.715175 5.267843 13.572737 3.841501 21 C 6.035763 2.196546 1.321441 12.223704 3.607118 22 C 2.310345 6.499844 7.948107 7.763298 4.817953 23 C 7.385055 5.360195 5.476424 14.483158 4.324182 24 C 2.458987 6.711172 8.584815 5.385873 5.546766 25 C 6.394652 1.319648 1.353654 11.696573 4.131091 26 C 3.742797 7.899351 9.661409 4.826412 6.834966 27 C 2.834356 6.492414 8.547483 4.827817 5.598378 28 C 4.877158 8.749873 10.577838 3.505767 7.930680 29 C 4.217642 7.498792 9.567345 3.506602 6.889040 30 C 5.070201 8.573642 10.537569 2.591244 7.957272 31 C 6.469863 9.704538 11.673094 1.157465 9.278284 32 H 3.325009 4.972103 6.096208 10.932759 2.140261 33 H 2.945181 2.741994 4.156930 9.416494 2.159467 34 H 4.039373 3.306868 3.916439 11.073452 2.190108 35 H 2.798510 5.294893 7.175591 9.317551 2.829826 36 H 4.063081 5.511918 6.989044 11.063094 2.770564 37 H 3.260650 6.391974 7.985925 10.147367 3.500255 38 H 3.785161 1.939527 4.073110 9.695216 1.941837 39 H 5.283144 3.548272 4.969624 11.525019 2.716206 40 H 7.563688 6.044638 5.772686 15.036522 4.718822 41 H 7.581042 5.292644 5.856673 13.993384 4.713444 42 H 6.381425 3.225870 2.149558 12.822489 4.015818 43 H 3.352698 7.361580 8.691949 7.729666 5.837567 44 H 7.104125 2.100440 2.149791 11.865681 4.966003 45 H 4.102061 8.321329 9.927732 5.627697 7.128961 46 H 2.454162 5.734667 7.876203 5.645876 4.812097 47 H 5.842127 9.705205 11.457077 3.487609 8.911063 48 H 4.846326 7.621350 9.751840 3.488861 7.211310 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571355 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442291 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741255 4.799343 2.435528 4.689844 6.172157 21 C 4.906919 2.534533 3.630152 6.128946 5.435019 22 C 3.915957 4.588357 6.198477 4.752753 2.437039 23 C 5.062658 5.077193 2.789307 5.182701 6.521383 24 C 4.943722 5.557879 7.046795 5.336511 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168890 6.702290 8.340928 6.600391 4.727596 27 C 5.221936 5.789593 7.053469 5.390266 4.121437 28 C 7.359262 7.823422 9.441744 7.676892 5.974097 29 C 6.582510 7.054471 8.321378 6.660313 5.505287 30 C 7.540191 7.980293 9.436506 7.705985 6.302365 31 C 8.919211 9.304537 10.739031 9.017152 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181707 3.547716 1.089622 2.745670 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779306 3.761197 39 H 3.766051 3.875921 2.128356 3.651253 4.959477 40 H 5.136660 5.075877 3.422148 5.617408 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033818 42 H 5.097120 2.872669 3.943435 6.407553 5.614295 43 H 4.949953 5.468416 7.200701 5.791720 3.496113 44 H 6.495968 4.465831 5.024069 7.292690 6.998829 45 H 6.352814 6.887954 8.610023 6.898630 4.855073 46 H 4.569969 5.179222 6.204781 4.639683 3.714097 47 H 8.297601 8.730608 10.426659 8.647359 6.869664 48 H 7.045085 7.476915 8.566685 6.994293 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827457 0.000000 19 C 1.381747 2.781373 7.990713 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761336 4.310915 6.813586 4.518758 4.991489 22 C 6.653450 7.303326 1.365162 8.000746 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807557 1.474510 9.258997 9.174060 25 C 4.884929 4.335535 7.259150 5.552323 5.060303 26 C 9.119626 9.163920 2.508819 10.482839 10.526056 27 C 8.102169 7.584420 2.482817 9.406175 8.956625 28 C 10.312635 10.156694 3.777598 11.669493 11.532989 29 C 9.421268 8.751561 3.760970 10.708803 10.114356 30 C 10.451514 9.975819 4.268980 11.775840 11.350082 31 C 11.800733 11.197002 5.702742 13.111164 12.562357 32 H 2.730158 3.848701 4.308639 3.954464 4.809362 33 H 4.129681 4.489620 3.621843 5.458313 5.741268 34 H 2.886229 4.123278 4.772263 4.158205 5.112106 35 H 4.556619 3.852617 4.095675 5.578579 5.003828 36 H 3.369196 3.012595 5.347122 4.151966 3.854505 37 H 4.537843 4.636413 4.297597 5.499078 5.579845 38 H 4.018976 2.901428 4.941877 5.074518 4.220426 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700255 4.808459 7.077974 4.385757 5.369812 43 H 7.572997 8.342656 2.208949 8.908591 9.588880 44 H 5.769254 4.883564 7.970886 6.332160 5.513939 45 H 9.243962 9.555131 2.738250 10.607673 10.889879 46 H 7.337878 6.623281 2.669538 8.598760 7.985530 47 H 11.244596 11.186998 4.651642 12.609342 12.561423 48 H 9.757883 8.831075 4.627893 10.992467 10.162631 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059412 8.842052 0.000000 24 C 7.796821 2.536421 9.799520 0.000000 25 C 2.090658 7.685064 5.603405 7.941553 0.000000 26 C 8.858012 3.024205 11.097965 1.399388 9.079908 27 C 7.926363 3.767808 9.757171 1.398642 7.711889 28 C 9.884291 4.405457 12.201772 2.419770 9.893001 29 C 9.055925 4.948761 10.991052 2.419813 8.649292 30 C 9.976834 5.208545 12.156850 2.794629 9.699868 31 C 11.201716 6.618673 13.431959 4.228409 10.773425 32 H 4.947222 4.215793 4.824626 5.691175 6.037784 33 H 3.195663 3.839072 6.118456 4.637726 3.873898 34 H 2.645965 4.605474 5.097896 6.031623 4.138473 35 H 6.406646 4.861292 5.736625 4.900061 6.528371 36 H 6.159573 5.777529 4.329362 6.398925 6.583052 37 H 7.008455 4.625871 5.935976 5.362758 7.594564 38 H 3.697150 5.684946 5.120542 5.623544 3.160192 39 H 4.698347 7.295138 3.367642 7.440014 4.283003 40 H 5.025325 8.494582 2.159903 9.968117 6.297055 41 H 5.777248 9.439753 2.140102 9.853658 5.528274 42 H 1.080585 6.936323 5.163068 8.177360 3.149565 43 H 7.617156 1.079287 9.813014 2.940813 8.493924 44 H 3.135119 8.509987 6.189966 8.513101 1.080679 45 H 9.031762 2.727615 11.339841 2.159958 9.481601 46 H 7.302239 4.030901 8.852340 2.142500 6.975157 47 H 10.748577 5.065560 13.191734 3.402125 10.819582 48 H 9.362489 5.889195 11.143583 3.402376 8.723479 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073276 7.518861 8.387847 33 H 5.731782 4.917575 6.823765 6.153515 7.008297 34 H 7.067704 6.470488 8.280223 7.775318 8.595818 35 H 6.224275 4.701987 7.166600 5.886455 7.024696 36 H 7.680926 6.375576 8.741100 7.614181 8.715076 37 H 6.504484 5.571638 7.605648 6.821273 7.746815 38 H 6.955624 5.255107 7.803166 6.327430 7.532580 39 H 8.826261 7.037799 9.711305 8.112408 9.396690 40 H 11.132482 10.224378 12.368124 11.554363 12.564766 41 H 11.230634 9.507901 12.165848 10.588782 11.876852 42 H 9.167937 8.470812 10.274680 9.655996 10.499783 43 H 2.913650 4.308256 4.247042 5.307075 5.284607 44 H 9.651653 8.132985 10.353597 8.948678 10.033868 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327234 3.265167 0.000000 34 H 9.959602 2.608904 1.777350 0.000000 35 H 8.271482 3.056879 4.254522 4.738787 0.000000 36 H 9.999305 2.498746 4.718842 4.533599 1.773681 37 H 9.061985 2.475384 4.855800 4.874970 1.772259 38 H 8.700234 4.038326 2.603664 3.470057 3.477679 39 H 10.548641 4.311489 4.531880 4.585639 3.549694 40 H 13.927006 4.477939 6.132911 4.635489 6.447301 41 H 13.026648 5.789059 6.596796 6.113127 5.568044 42 H 11.771161 4.910175 3.575963 2.545160 6.840907 43 H 6.623866 5.149574 4.681495 5.390044 5.915649 44 H 11.009782 6.969151 4.770591 5.190582 7.126343 45 H 4.580014 6.836085 5.939943 7.091098 6.682239 46 H 4.595033 5.574953 4.423299 5.960475 3.854286 47 H 2.673218 8.949861 7.714402 9.121538 8.182232 48 H 2.673265 8.047489 6.637722 8.294656 6.107537 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163254 4.707227 2.416142 0.000000 40 H 4.955250 6.143331 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770827 2.497654 4.292754 42 H 6.428787 7.184710 4.526899 5.369519 4.672754 43 H 6.811774 5.584837 6.680575 8.355619 9.334173 44 H 7.266024 8.341989 3.683772 4.666421 7.111653 45 H 7.984693 6.706383 7.484914 9.329388 11.167910 46 H 5.552160 4.969998 4.337063 6.019842 9.470234 47 H 9.723123 8.513976 8.835247 10.768351 13.269626 48 H 7.863775 7.240274 6.405999 8.085234 11.896546 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484361 7.601758 0.000000 44 H 5.792656 4.165204 9.321257 0.000000 45 H 11.664996 9.218126 2.253681 10.135936 0.000000 46 H 8.490696 7.913984 4.778575 7.370020 4.288527 47 H 13.215808 11.090487 4.696743 11.287950 2.452414 48 H 10.533786 10.054112 6.327485 8.902184 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996537195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3541 235. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003060 -0.000002092 2 9 0.000000404 -0.000002143 -0.000000392 3 9 -0.000000198 0.000001318 0.000000384 4 8 -0.000000318 0.000001373 0.000000573 5 7 0.000000048 -0.000000972 0.000003010 6 7 -0.000000075 -0.000000356 -0.000001320 7 7 -0.000000094 0.000000471 0.000003406 8 7 0.000000136 -0.000001100 0.000005180 9 7 -0.000000335 0.000002222 -0.000000662 10 6 0.000000114 0.000000089 0.000000153 11 6 0.000000169 -0.000000371 -0.000001449 12 6 0.000000253 -0.000001302 0.000001341 13 6 -0.000000024 0.000000459 0.000000184 14 6 -0.000000082 0.000001013 -0.000002631 15 6 0.000000443 -0.000000826 -0.000001686 16 6 0.000000070 -0.000000769 0.000000138 17 6 -0.000000460 0.000001882 0.000000423 18 6 0.000000101 -0.000001176 -0.000001796 19 6 0.000000052 -0.000000443 -0.000000041 20 6 -0.000000425 0.000002179 0.000000651 21 6 0.000000014 -0.000001478 0.000003805 22 6 0.000000569 -0.000002579 -0.000001791 23 6 -0.000000244 0.000001027 0.000000244 24 6 0.000000191 -0.000000447 -0.000001389 25 6 -0.000000347 0.000000333 0.000005080 26 6 0.000000419 -0.000001292 -0.000001687 27 6 -0.000000169 0.000001141 -0.000000992 28 6 0.000000157 -0.000000572 -0.000001686 29 6 -0.000000164 0.000001781 -0.000000571 30 6 -0.000000057 0.000000964 -0.000001064 31 6 -0.000000546 0.000001521 -0.000000673 32 1 0.000000285 -0.000001259 -0.000001872 33 1 0.000000209 -0.000001338 0.000001354 34 1 0.000000379 -0.000002304 0.000000982 35 1 -0.000000296 0.000001913 -0.000002287 36 1 -0.000000204 0.000001467 -0.000002603 37 1 -0.000000005 0.000000666 -0.000003815 38 1 -0.000000354 0.000001483 0.000001738 39 1 -0.000000524 0.000002769 0.000000787 40 1 0.000000271 -0.000001361 -0.000000242 41 1 -0.000000648 0.000003325 0.000000888 42 1 0.000000434 -0.000002789 0.000003464 43 1 0.000000779 -0.000003549 -0.000002105 44 1 -0.000000399 0.000001164 0.000005841 45 1 0.000000515 -0.000002459 -0.000002146 46 1 -0.000000325 0.000001708 -0.000000607 47 1 0.000000271 -0.000001259 -0.000001784 48 1 -0.000000572 0.000002933 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001594 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 0.000000057 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -2.00D-11 DEPred=-5.22D-12 R= 3.84D+00 Trust test= 3.84D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00254 0.00328 0.00385 0.00519 Eigenvalues --- 0.00795 0.01015 0.01236 0.01529 0.01618 Eigenvalues --- 0.01837 0.01850 0.02046 0.02116 0.02133 Eigenvalues --- 0.02173 0.02182 0.02198 0.02214 0.02221 Eigenvalues --- 0.02232 0.02237 0.02244 0.02267 0.02283 Eigenvalues --- 0.02286 0.02303 0.02313 0.02325 0.02491 Eigenvalues --- 0.02532 0.02597 0.02971 0.03064 0.03924 Eigenvalues --- 0.04919 0.04980 0.05504 0.05584 0.05690 Eigenvalues --- 0.05810 0.05917 0.06584 0.06686 0.07366 Eigenvalues --- 0.07597 0.08207 0.08548 0.09369 0.12393 Eigenvalues --- 0.14525 0.14931 0.15536 0.15972 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16069 0.16103 0.16194 0.16620 0.17185 Eigenvalues --- 0.17821 0.19147 0.20334 0.21950 0.22184 Eigenvalues --- 0.22750 0.22908 0.23386 0.23842 0.24081 Eigenvalues --- 0.24321 0.24593 0.24832 0.24937 0.25035 Eigenvalues --- 0.25133 0.25844 0.26129 0.26766 0.27591 Eigenvalues --- 0.28078 0.28992 0.29511 0.31022 0.31596 Eigenvalues --- 0.32450 0.32820 0.33927 0.34576 0.34694 Eigenvalues --- 0.34746 0.34793 0.34946 0.35074 0.35363 Eigenvalues --- 0.35505 0.35531 0.35575 0.35623 0.35632 Eigenvalues --- 0.35710 0.35768 0.35848 0.36085 0.36202 Eigenvalues --- 0.36546 0.40860 0.42077 0.42492 0.42826 Eigenvalues --- 0.43286 0.44440 0.45947 0.46288 0.46611 Eigenvalues --- 0.46758 0.47135 0.47749 0.48017 0.48140 Eigenvalues --- 0.48706 0.49278 0.50328 0.51216 0.52255 Eigenvalues --- 0.52945 0.53567 0.56097 0.57027 0.61780 Eigenvalues --- 0.63827 0.66620 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.32301468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44023 0.55977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 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-3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.746163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742102 2.564963 2 9 0 -3.544093 -1.096296 1.742076 3 9 0 -7.012069 -1.095455 -1.396287 4 8 0 -0.865232 0.259244 -1.277718 5 7 0 -2.115856 2.041384 0.697988 6 7 0 1.541438 -1.027596 0.241461 7 7 0 -1.825191 2.732955 -0.428584 8 7 0 -3.466546 3.760642 0.715317 9 7 0 8.631447 0.989119 -1.646297 10 6 0 -1.554562 -0.222020 -0.147398 11 6 0 -0.891112 -1.573634 0.259096 12 6 0 -1.418856 0.803651 1.001162 13 6 0 -3.034124 -0.459192 -0.479889 14 6 0 -0.807403 -2.533739 -0.931428 15 6 0 0.474801 -1.398875 0.874066 16 6 0 -3.958746 -0.882441 0.470416 17 6 0 -3.520401 -0.262432 -1.771216 18 6 0 2.647325 -0.984045 1.066492 19 6 0 -5.295156 -1.103951 0.198080 20 6 0 -4.854921 -0.471522 -2.097400 21 6 0 -3.096808 2.668760 1.361301 22 6 0 2.403782 -1.338325 2.362193 23 6 0 -5.719132 -0.888642 -1.101614 24 6 0 3.943457 -0.568811 0.499216 25 6 0 -2.662873 3.751174 -0.373902 26 6 0 5.124093 -0.627963 1.248141 27 6 0 4.002202 -0.102718 -0.818170 28 6 0 6.330489 -0.227911 0.702072 29 6 0 5.204143 0.298973 -1.375115 30 6 0 6.375545 0.238917 -0.615448 31 6 0 7.623694 0.653862 -1.186124 32 1 0 -1.536254 -2.013693 1.023197 33 1 0 -0.361581 1.030400 1.145482 34 1 0 -1.832998 0.414651 1.929547 35 1 0 -0.149586 -2.126566 -1.698737 36 1 0 -1.795158 -2.698608 -1.365859 37 1 0 -0.410401 -3.497931 -0.606840 38 1 0 -1.056853 1.213240 -1.356963 39 1 0 -2.821396 0.056139 -2.533929 40 1 0 -5.975930 -1.431705 0.973072 41 1 0 -5.224426 -0.316815 -3.103692 42 1 0 -3.499182 2.303536 2.295309 43 1 0 3.089958 -1.379107 3.194274 44 1 0 -2.689050 4.508811 -1.144076 45 1 0 5.108165 -0.995971 2.267382 46 1 0 3.089235 -0.058878 -1.398303 47 1 0 7.239666 -0.278127 1.289763 48 1 0 5.240044 0.660432 -2.396295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417731 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623217 4.258279 6.295465 0.000000 5 N 5.099224 3.602085 6.180506 2.939983 0.000000 6 N 2.557090 5.302753 8.709151 3.123447 4.796130 7 N 5.967312 4.725415 6.518963 2.786000 1.353484 8 N 7.173832 4.964886 6.372698 4.795708 2.186438 9 N 9.345741 12.809129 15.783775 9.531814 11.050225 10 C 3.869029 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358857 2.392051 3.842002 12 C 3.690750 2.945401 6.374826 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912644 14 C 3.907780 4.086971 6.386129 2.814963 5.029791 15 C 1.746878 4.122681 7.829418 3.029063 4.310207 16 C 5.222997 1.354544 3.585071 3.732191 3.463638 17 C 6.261885 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229178 9.969031 4.402175 5.654813 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398975 4.104898 2.352476 4.138057 4.650954 21 C 5.973871 3.810604 6.091214 4.213090 1.340094 22 C 1.716314 5.985009 10.141174 5.146614 5.883803 23 C 7.483054 3.586152 1.342122 4.990892 4.980684 24 C 3.981809 7.608307 11.130761 5.192943 6.600599 25 C 7.102614 5.362077 6.591706 4.030133 2.090827 26 C 4.703768 8.694869 12.429722 6.560420 7.735951 27 C 4.972216 8.030480 11.074020 4.902460 6.657818 28 C 6.076777 9.967099 13.534386 7.478990 8.745883 29 C 6.288666 9.391234 12.295557 6.070286 7.804879 30 C 6.760814 10.282992 13.476590 7.271029 8.779402 31 C 8.190624 11.677193 14.741433 8.498586 10.016682 32 H 2.769235 2.321598 6.056535 3.303139 4.109178 33 H 3.306492 3.873905 7.430265 2.592344 2.073601 34 H 3.423001 2.290404 6.337537 3.353696 2.059856 35 H 4.374085 4.941995 6.946103 2.526163 5.194451 36 H 4.778490 3.909659 5.457764 3.101841 5.179753 37 H 3.805941 4.594048 7.069451 3.843607 5.940973 38 H 5.231929 4.596124 6.387192 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858014 40 H 6.916779 2.572489 2.607779 5.834775 5.199826 41 H 8.356738 5.187733 2.591753 4.761155 5.447667 42 H 5.871843 3.444843 6.125471 4.887059 2.129260 43 H 2.452044 6.797021 11.099760 6.190835 6.710567 44 H 8.040166 6.362248 7.082366 4.626337 3.132084 45 H 4.433534 8.668770 12.662245 7.058666 7.992184 46 H 4.901230 7.412102 10.154351 3.969074 5.991537 47 H 6.775763 10.824206 14.525662 8.518808 9.656921 48 H 7.110881 9.867789 12.417626 6.219852 8.098820 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944903 2.249154 0.000000 9 N 7.609139 10.670758 12.634081 0.000000 10 C 3.222636 2.980634 4.501283 10.366694 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559572 12 C 3.562857 2.435466 3.608121 10.394807 1.545835 13 C 4.666819 3.413789 4.407097 11.812860 1.534895 14 C 3.026746 5.387653 7.028659 10.100171 2.552841 15 C 1.294509 4.904985 6.494615 8.864853 2.558650 16 C 5.506861 4.293174 4.675516 12.903340 2.568647 17 C 5.500778 3.694420 4.729785 12.216767 2.550087 18 C 1.380419 6.004560 7.746921 6.860199 4.439602 19 C 6.837158 5.211065 5.222606 14.203272 3.858652 20 C 6.833220 4.715176 5.267844 13.572733 3.841501 21 C 6.035762 2.196547 1.321441 12.223698 3.607118 22 C 2.310345 6.499844 7.948108 7.763298 4.817953 23 C 7.385054 5.360196 5.476424 14.483155 4.324182 24 C 2.458987 6.711168 8.584813 5.385873 5.546764 25 C 6.394650 1.319648 1.353654 11.696564 4.131092 26 C 3.742797 7.899350 9.661409 4.826412 6.834966 27 C 2.834356 6.492406 8.547475 4.827817 5.598375 28 C 4.877158 8.749871 10.577837 3.505767 7.930679 29 C 4.217643 7.498782 9.567335 3.506602 6.889036 30 C 5.070201 8.573635 10.537563 2.591244 7.957270 31 C 6.469863 9.704531 11.673087 1.157465 9.278281 32 H 3.325009 4.972104 6.096208 10.932759 2.140262 33 H 2.945180 2.741994 4.156930 9.416491 2.159467 34 H 4.039373 3.306868 3.916439 11.073450 2.190108 35 H 2.798511 5.294893 7.175590 9.317553 2.829825 36 H 4.063081 5.511920 6.989044 11.063095 2.770564 37 H 3.260650 6.391975 7.985925 10.147369 3.500255 38 H 3.785158 1.939527 4.073109 9.695210 1.941837 39 H 5.283142 3.548273 4.969624 11.525014 2.716205 40 H 7.563689 6.044639 5.772686 15.036521 4.718822 41 H 7.581040 5.292645 5.856673 13.993380 4.713444 42 H 6.381425 3.225870 2.149558 12.822485 4.015817 43 H 3.352698 7.361579 8.691950 7.729665 5.837568 44 H 7.104123 2.100440 2.149791 11.865670 4.966004 45 H 4.102060 8.321331 9.927736 5.627697 7.128962 46 H 2.454163 5.734656 7.876191 5.645876 4.812093 47 H 5.842127 9.705203 11.457077 3.487609 8.911062 48 H 4.846326 7.621338 9.751827 3.488861 7.211306 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823992 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676960 4.442291 5.911482 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843553 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630152 6.128946 5.435020 22 C 3.915957 4.588358 6.198478 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943722 5.557877 7.046794 5.336512 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168890 6.702290 8.340928 6.600390 4.727596 27 C 5.221936 5.789589 7.053467 5.390269 4.121437 28 C 7.359261 7.823421 9.441743 7.676892 5.974096 29 C 6.582510 7.054467 8.321375 6.660316 5.505286 30 C 7.540191 7.980290 9.436504 7.705986 6.302365 31 C 8.919210 9.304534 10.739028 9.017154 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181707 3.547715 1.089622 2.745670 36 H 2.173326 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761196 39 H 3.766051 3.875920 2.128356 3.651253 4.959476 40 H 5.136660 5.075878 3.422148 5.617408 6.451574 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943434 6.407553 5.614296 43 H 4.949953 5.468417 7.200702 5.791720 3.496113 44 H 6.495969 4.465832 5.024070 7.292690 6.998829 45 H 6.352813 6.887957 8.610023 6.898628 4.855073 46 H 4.569969 5.179215 6.204777 4.639687 3.714097 47 H 8.297600 8.730609 10.426659 8.647358 6.869664 48 H 7.045085 7.476909 8.566681 6.994296 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827456 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761336 4.310915 6.813586 4.518757 4.991488 22 C 6.653451 7.303326 1.365162 8.000747 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807555 1.474510 9.258997 9.174058 25 C 4.884930 4.335535 7.259148 5.552324 5.060304 26 C 9.119626 9.163919 2.508819 10.482840 10.526055 27 C 8.102167 7.584416 2.482817 9.406173 8.956622 28 C 10.312635 10.156692 3.777598 11.669493 11.532987 29 C 9.421266 8.751557 3.760970 10.708800 10.114353 30 C 10.451513 9.975816 4.268980 11.775839 11.350078 31 C 11.800731 11.196998 5.702742 13.111163 12.562354 32 H 2.730159 3.848701 4.308639 3.954465 4.809363 33 H 4.129681 4.489620 3.621843 5.458313 5.741268 34 H 2.886229 4.123278 4.772264 4.158205 5.112106 35 H 4.556618 3.852615 4.095675 5.578579 5.003827 36 H 3.369196 3.012595 5.347122 4.151965 3.854505 37 H 4.537843 4.636413 4.297597 5.499078 5.579845 38 H 4.018977 2.901428 4.941875 5.074518 4.220425 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700254 4.808458 7.077975 4.385756 5.369811 43 H 7.572999 8.342656 2.208949 8.908593 9.588881 44 H 5.769256 4.883565 7.970883 6.332161 5.513941 45 H 9.243963 9.555130 2.738250 10.607674 10.889878 46 H 7.337875 6.623276 2.669538 8.598757 7.985526 47 H 11.244597 11.186996 4.651642 12.609342 12.561421 48 H 9.757880 8.831070 4.627893 10.992463 10.162626 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059411 8.842053 0.000000 24 C 7.796819 2.536421 9.799519 0.000000 25 C 2.090657 7.685064 5.603406 7.941549 0.000000 26 C 8.858013 3.024206 11.097965 1.399388 9.079907 27 C 7.926356 3.767808 9.757169 1.398642 7.711880 28 C 9.884291 4.405457 12.201771 2.419770 9.892998 29 C 9.055918 4.948761 10.991049 2.419813 8.649281 30 C 9.976830 5.208545 12.156848 2.794629 9.699861 31 C 11.201711 6.618673 13.431956 4.228408 10.773417 32 H 4.947223 4.215793 4.824627 5.691175 6.037784 33 H 3.195664 3.839073 6.118456 4.637725 3.873898 34 H 2.645965 4.605476 5.097896 6.031623 4.138473 35 H 6.406645 4.861292 5.736624 4.900061 6.528371 36 H 6.159573 5.777529 4.329361 6.398926 6.583053 37 H 7.008455 4.625870 5.935976 5.362759 7.594564 38 H 3.697149 5.684945 5.120542 5.623541 3.160192 39 H 4.698347 7.295137 3.367642 7.440011 4.283004 40 H 5.025324 8.494584 2.159903 9.968118 6.297056 41 H 5.777247 9.439752 2.140102 9.853655 5.528275 42 H 1.080585 6.936325 5.163067 8.177359 3.149564 43 H 7.617158 1.079287 9.813015 2.940813 8.493924 44 H 3.135119 8.509986 6.189967 8.513097 1.080679 45 H 9.031767 2.727615 11.339841 2.159958 9.481603 46 H 7.302229 4.030901 8.852336 2.142500 6.975145 47 H 10.748579 5.065560 13.191734 3.402125 10.819581 48 H 9.362478 5.889195 11.143579 3.402376 8.723466 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806693 6.141413 8.073276 7.518861 8.387847 33 H 5.731782 4.917570 6.823765 6.153510 7.008295 34 H 7.067706 6.470485 8.280224 7.775315 8.595817 35 H 6.224274 4.701990 7.166599 5.886458 7.024697 36 H 7.680925 6.375578 8.741100 7.614184 8.715077 37 H 6.504482 5.571642 7.605648 6.821277 7.746817 38 H 6.955623 5.255101 7.803164 6.327423 7.532576 39 H 8.826258 7.037795 9.711302 8.112403 9.396686 40 H 11.132483 10.224377 12.368125 11.554361 12.564765 41 H 11.230632 9.507897 12.165845 10.588778 11.876848 42 H 9.167940 8.470807 10.274681 9.655990 10.499781 43 H 2.913651 4.308256 4.247042 5.307075 5.284607 44 H 9.651651 8.132975 10.353593 8.948666 10.033860 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327231 3.265166 0.000000 34 H 9.959600 2.608904 1.777350 0.000000 35 H 8.271483 3.056879 4.254522 4.738787 0.000000 36 H 9.999306 2.498746 4.718843 4.533598 1.773681 37 H 9.061988 2.475384 4.855800 4.874970 1.772259 38 H 8.700229 4.038326 2.603664 3.470057 3.477679 39 H 10.548637 4.311489 4.531880 4.585639 3.549693 40 H 13.927005 4.477940 6.132911 4.635489 6.447300 41 H 13.026644 5.789060 6.596796 6.113127 5.568042 42 H 11.771158 4.910175 3.575963 2.545160 6.840906 43 H 6.623866 5.149574 4.681495 5.390046 5.915649 44 H 11.009773 6.969151 4.770591 5.190582 7.126343 45 H 4.580014 6.836085 5.939946 7.091102 6.682237 46 H 4.595033 5.574954 4.423291 5.960469 3.854291 47 H 2.673218 8.949861 7.714403 9.121540 8.182231 48 H 2.673265 8.047489 6.637715 8.294651 6.107541 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163255 4.707226 2.416142 0.000000 40 H 4.955249 6.143332 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770827 2.497654 4.292754 42 H 6.428786 7.184709 4.526898 5.369518 4.672752 43 H 6.811774 5.584837 6.680574 8.355618 9.334176 44 H 7.266025 8.341989 3.683773 4.666422 7.111654 45 H 7.984691 6.706380 7.484914 9.329387 11.167913 46 H 5.552164 4.970005 4.337054 6.019837 9.470232 47 H 9.723122 8.513974 8.835245 10.768348 13.269628 48 H 7.863779 7.240280 6.405991 8.085228 11.896543 41 42 43 44 45 41 H 0.000000 42 H 6.244350 0.000000 43 H 10.484361 7.601761 0.000000 44 H 5.792658 4.165204 9.321256 0.000000 45 H 11.664995 9.218131 2.253682 10.135938 0.000000 46 H 8.490691 7.913976 4.778574 7.370007 4.288527 47 H 13.215806 11.090490 4.696743 11.287948 2.452414 48 H 10.533781 10.054104 6.327484 8.902169 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996921197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2308 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3037 266. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000621 -0.000002949 -0.000002067 2 9 0.000000417 -0.000002149 -0.000000411 3 9 -0.000000264 0.000001304 0.000000366 4 8 -0.000000288 0.000001423 0.000000583 5 7 0.000000095 -0.000000929 0.000002899 6 7 0.000000179 -0.000000242 -0.000001401 7 7 -0.000000184 0.000000387 0.000003635 8 7 -0.000000001 -0.000000948 0.000005128 9 7 -0.000000450 0.000002152 -0.000000608 10 6 -0.000000040 0.000000086 0.000000189 11 6 0.000000089 -0.000000354 -0.000001514 12 6 0.000000176 -0.000001205 0.000001332 13 6 -0.000000110 0.000000410 0.000000216 14 6 -0.000000107 0.000000992 -0.000002632 15 6 0.000000188 -0.000001004 -0.000001561 16 6 0.000000129 -0.000000719 -0.000000059 17 6 -0.000000353 0.000001872 0.000000601 18 6 0.000000285 -0.000001162 -0.000001593 19 6 0.000000128 -0.000000453 -0.000000000 20 6 -0.000000446 0.000002195 0.000000617 21 6 0.000000228 -0.000001708 0.000003809 22 6 0.000000587 -0.000002593 -0.000001973 23 6 -0.000000204 0.000001024 0.000000306 24 6 0.000000127 -0.000000442 -0.000001391 25 6 -0.000000254 0.000000299 0.000004996 26 6 0.000000252 -0.000001235 -0.000001718 27 6 -0.000000193 0.000001028 -0.000000865 28 6 0.000000140 -0.000000610 -0.000001384 29 6 -0.000000422 0.000001713 -0.000000748 30 6 -0.000000199 0.000000899 -0.000000989 31 6 -0.000000047 0.000001712 -0.000000903 32 1 0.000000307 -0.000001243 -0.000001882 33 1 0.000000202 -0.000001341 0.000001359 34 1 0.000000405 -0.000002302 0.000000966 35 1 -0.000000281 0.000001920 -0.000002304 36 1 -0.000000185 0.000001474 -0.000002595 37 1 0.000000000 0.000000653 -0.000003812 38 1 -0.000000332 0.000001492 0.000001710 39 1 -0.000000548 0.000002771 0.000000779 40 1 0.000000261 -0.000001370 -0.000000247 41 1 -0.000000664 0.000003333 0.000000859 42 1 0.000000407 -0.000002784 0.000003504 43 1 0.000000733 -0.000003558 -0.000002164 44 1 -0.000000416 0.000001180 0.000005838 45 1 0.000000530 -0.000002396 -0.000002147 46 1 -0.000000280 0.000001676 -0.000000639 47 1 0.000000309 -0.000001203 -0.000001774 48 1 -0.000000527 0.000002904 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001589 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 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -1.86D-11 DEPred=-4.75D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00237 0.00276 0.00365 0.00534 Eigenvalues --- 0.00673 0.01013 0.01290 0.01535 0.01555 Eigenvalues --- 0.01838 0.01874 0.02047 0.02116 0.02132 Eigenvalues --- 0.02173 0.02182 0.02200 0.02213 0.02221 Eigenvalues --- 0.02231 0.02237 0.02251 0.02267 0.02270 Eigenvalues --- 0.02287 0.02305 0.02313 0.02328 0.02501 Eigenvalues --- 0.02531 0.02629 0.02953 0.03055 0.03934 Eigenvalues --- 0.04935 0.05008 0.05498 0.05596 0.05684 Eigenvalues --- 0.05852 0.05868 0.06636 0.06704 0.07379 Eigenvalues --- 0.07594 0.08236 0.08406 0.09347 0.12550 Eigenvalues --- 0.14286 0.15147 0.15448 0.15972 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16014 Eigenvalues --- 0.16054 0.16086 0.16139 0.16619 0.17079 Eigenvalues --- 0.17960 0.19165 0.20367 0.21808 0.22050 Eigenvalues --- 0.22678 0.22865 0.23176 0.23937 0.24040 Eigenvalues --- 0.24209 0.24587 0.24844 0.24932 0.25035 Eigenvalues --- 0.25120 0.25796 0.26179 0.26741 0.27372 Eigenvalues --- 0.28174 0.28938 0.29513 0.31007 0.31722 Eigenvalues --- 0.32069 0.32680 0.33714 0.34573 0.34690 Eigenvalues --- 0.34733 0.34786 0.34937 0.35089 0.35193 Eigenvalues --- 0.35515 0.35533 0.35593 0.35627 0.35639 Eigenvalues --- 0.35688 0.35732 0.35774 0.36096 0.36223 Eigenvalues --- 0.36285 0.40768 0.42199 0.42699 0.43038 Eigenvalues --- 0.43142 0.43619 0.45271 0.46189 0.46390 Eigenvalues --- 0.46822 0.47137 0.47710 0.47940 0.48138 Eigenvalues --- 0.48540 0.49288 0.49676 0.50312 0.52364 Eigenvalues --- 0.52972 0.53594 0.55481 0.56532 0.61845 Eigenvalues --- 0.63794 0.65877 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.12117368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56498 0.43502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.263628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742099 2.564963 2 9 0 -3.544093 -1.096298 1.742075 3 9 0 -7.012069 -1.095458 -1.396289 4 8 0 -0.865232 0.259247 -1.277718 5 7 0 -2.115859 2.041385 0.697990 6 7 0 1.541439 -1.027596 0.241460 7 7 0 -1.825196 2.732956 -0.428582 8 7 0 -3.466551 3.760641 0.715321 9 7 0 8.631451 0.989111 -1.646298 10 6 0 -1.554563 -0.222018 -0.147397 11 6 0 -0.891112 -1.573632 0.259095 12 6 0 -1.418857 0.803652 1.001163 13 6 0 -3.034124 -0.459192 -0.479889 14 6 0 -0.807402 -2.533737 -0.931429 15 6 0 0.474801 -1.398873 0.874065 16 6 0 -3.958746 -0.882442 0.470415 17 6 0 -3.520401 -0.262431 -1.771217 18 6 0 2.647325 -0.984044 1.066492 19 6 0 -5.295155 -1.103953 0.198078 20 6 0 -4.854921 -0.471522 -2.097401 21 6 0 -3.096810 2.668760 1.361304 22 6 0 2.403782 -1.338321 2.362193 23 6 0 -5.719131 -0.888643 -1.101615 24 6 0 3.943458 -0.568811 0.499216 25 6 0 -2.662879 3.751173 -0.373900 26 6 0 5.124094 -0.627961 1.248142 27 6 0 4.002204 -0.102722 -0.818171 28 6 0 6.330490 -0.227911 0.702072 29 6 0 5.204146 0.298967 -1.375117 30 6 0 6.375548 0.238914 -0.615448 31 6 0 7.623696 0.653856 -1.186125 32 1 0 -1.536253 -2.013692 1.023196 33 1 0 -0.361583 1.030402 1.145483 34 1 0 -1.832999 0.414650 1.929548 35 1 0 -0.149585 -2.126563 -1.698737 36 1 0 -1.795157 -2.698605 -1.365861 37 1 0 -0.410399 -3.497928 -0.606842 38 1 0 -1.056855 1.213243 -1.356962 39 1 0 -2.821396 0.056142 -2.533929 40 1 0 -5.975930 -1.431708 0.973070 41 1 0 -5.224425 -0.316814 -3.103692 42 1 0 -3.499184 2.303534 2.295312 43 1 0 3.089958 -1.379102 3.194275 44 1 0 -2.689058 4.508811 -1.144073 45 1 0 5.108165 -0.995965 2.267384 46 1 0 3.089238 -0.058884 -1.398305 47 1 0 7.239667 -0.278125 1.289765 48 1 0 5.240048 0.660423 -2.396298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417731 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099223 3.602084 6.180506 2.939983 0.000000 6 N 2.557090 5.302754 8.709152 3.123449 4.796133 7 N 5.967312 4.725414 6.518961 2.786000 1.353484 8 N 7.173830 4.964885 6.372698 4.795708 2.186438 9 N 9.345741 12.809132 15.783777 9.531817 11.050232 10 C 3.869029 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076587 6.358857 2.392052 3.842002 12 C 3.690749 2.945401 6.374826 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912644 14 C 3.907781 4.086971 6.386128 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029063 4.310208 16 C 5.222996 1.354544 3.585071 3.732191 3.463637 17 C 6.261885 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229179 9.969031 4.402176 5.654815 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398975 4.104898 2.352475 4.138057 4.650954 21 C 5.973869 3.810604 6.091215 4.213090 1.340094 22 C 1.716314 5.985009 10.141174 5.146613 5.883803 23 C 7.483053 3.586152 1.342122 4.990892 4.980684 24 C 3.981809 7.608308 11.130762 5.192945 6.600603 25 C 7.102613 5.362076 6.591704 4.030133 2.090827 26 C 4.703768 8.694870 12.429722 6.560421 7.735954 27 C 4.972216 8.030483 11.074022 4.902463 6.657825 28 C 6.076777 9.967100 13.534387 7.478991 8.745887 29 C 6.288666 9.391236 12.295559 6.070289 7.804887 30 C 6.760814 10.282994 13.476592 7.271032 8.779408 31 C 8.190624 11.677196 14.741434 8.498589 10.016689 32 H 2.769235 2.321598 6.056535 3.303139 4.109178 33 H 3.306491 3.873905 7.430265 2.592343 2.073601 34 H 3.422999 2.290405 6.337538 3.353696 2.059856 35 H 4.374086 4.941995 6.946102 2.526163 5.194451 36 H 4.778491 3.909658 5.457763 3.101842 5.179752 37 H 3.805942 4.594048 7.069451 3.843607 5.940973 38 H 5.231928 4.596124 6.387191 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858014 40 H 6.916779 2.572489 2.607779 5.834775 5.199826 41 H 8.356738 5.187733 2.591753 4.761155 5.447667 42 H 5.871840 3.444843 6.125473 4.887060 2.129260 43 H 2.452044 6.797021 11.099760 6.190835 6.710566 44 H 8.040165 6.362247 7.082363 4.626337 3.132084 45 H 4.433534 8.668770 12.662245 7.058667 7.992184 46 H 4.901230 7.412104 10.154353 3.969078 5.991545 47 H 6.775763 10.824207 14.525662 8.518810 9.656924 48 H 7.110881 9.867792 12.417628 6.219856 8.098829 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670768 12.634091 0.000000 10 C 3.222638 2.980634 4.501283 10.366697 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559572 12 C 3.562860 2.435466 3.608121 10.394812 1.545835 13 C 4.666820 3.413787 4.407097 11.812862 1.534895 14 C 3.026745 5.387653 7.028659 10.100170 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506862 4.293172 4.675516 12.903342 2.568647 17 C 5.500779 3.694418 4.729786 12.216770 2.550087 18 C 1.380419 6.004563 7.746924 6.860199 4.439603 19 C 6.837158 5.211064 5.222605 14.203274 3.858652 20 C 6.833221 4.715174 5.267844 13.572735 3.841501 21 C 6.035764 2.196547 1.321441 12.223706 3.607118 22 C 2.310345 6.499844 7.948107 7.763298 4.817953 23 C 7.385055 5.360194 5.476424 14.483157 4.324182 24 C 2.458987 6.711173 8.584817 5.385873 5.546766 25 C 6.394654 1.319648 1.353654 11.696575 4.131092 26 C 3.742797 7.899354 9.661412 4.826412 6.834967 27 C 2.834356 6.492414 8.547483 4.827817 5.598377 28 C 4.877158 8.749876 10.577842 3.505767 7.930681 29 C 4.217643 7.498792 9.567345 3.506602 6.889039 30 C 5.070201 8.573643 10.537571 2.591244 7.957272 31 C 6.469863 9.704540 11.673097 1.157465 9.278284 32 H 3.325009 4.972103 6.096208 10.932759 2.140261 33 H 2.945183 2.741994 4.156930 9.416496 2.159467 34 H 4.039374 3.306868 3.916439 11.073454 2.190108 35 H 2.798510 5.294893 7.175591 9.317551 2.829825 36 H 4.063081 5.511919 6.989044 11.063093 2.770564 37 H 3.260649 6.391975 7.985925 10.147366 3.500255 38 H 3.785161 1.939527 4.073110 9.695216 1.941837 39 H 5.283143 3.548272 4.969624 11.525016 2.716205 40 H 7.563689 6.044637 5.772686 15.036523 4.718822 41 H 7.581040 5.292643 5.856673 13.993382 4.713444 42 H 6.381427 3.225870 2.149558 12.822491 4.015818 43 H 3.352698 7.361579 8.691949 7.729665 5.837567 44 H 7.104126 2.100440 2.149791 11.865683 4.966003 45 H 4.102060 8.321333 9.927736 5.627697 7.128962 46 H 2.454163 5.734666 7.876201 5.645876 4.812096 47 H 5.842127 9.705208 11.457081 3.487609 8.911063 48 H 4.846326 7.621349 9.751839 3.488861 7.211309 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823992 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676960 4.442292 5.911483 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843552 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630152 6.128946 5.435020 22 C 3.915957 4.588357 6.198477 4.752753 2.437039 23 C 5.062659 5.077194 2.789307 5.182700 6.521383 24 C 4.943722 5.557880 7.046795 5.336511 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168890 6.702292 8.340929 6.600390 4.727596 27 C 5.221937 5.789594 7.053469 5.390266 4.121437 28 C 7.359261 7.823424 9.441744 7.676891 5.974097 29 C 6.582510 7.054472 8.321378 6.660313 5.505287 30 C 7.540191 7.980295 9.436506 7.705984 6.302365 31 C 8.919211 9.304538 10.739031 9.017152 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181707 3.547715 1.089622 2.745670 36 H 2.173326 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761197 39 H 3.766051 3.875920 2.128356 3.651253 4.959476 40 H 5.136660 5.075878 3.422148 5.617407 6.451574 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097121 2.872669 3.943435 6.407553 5.614296 43 H 4.949953 5.468416 7.200701 5.791720 3.496113 44 H 6.495969 4.465832 5.024069 7.292690 6.998830 45 H 6.352813 6.887957 8.610023 6.898628 4.855073 46 H 4.569970 5.179221 6.204780 4.639685 3.714097 47 H 8.297600 8.730611 10.426660 8.647357 6.869664 48 H 7.045085 7.476915 8.566684 6.994294 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827456 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761336 4.310916 6.813588 4.518758 4.991489 22 C 6.653451 7.303325 1.365162 8.000747 8.563182 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908478 7.807556 1.474510 9.258998 9.174059 25 C 4.884929 4.335534 7.259151 5.552322 5.060302 26 C 9.119627 9.163920 2.508819 10.482841 10.526056 27 C 8.102169 7.584418 2.482817 9.406175 8.956624 28 C 10.312636 10.156693 3.777598 11.669494 11.532988 29 C 9.421268 8.751559 3.760970 10.708802 10.114354 30 C 10.451515 9.975818 4.268980 11.775840 11.350080 31 C 11.800733 11.197001 5.702742 13.111164 12.562356 32 H 2.730159 3.848701 4.308639 3.954465 4.809363 33 H 4.129682 4.489620 3.621845 5.458313 5.741268 34 H 2.886229 4.123278 4.772265 4.158205 5.112106 35 H 4.556618 3.852615 4.095674 5.578578 5.003826 36 H 3.369195 3.012595 5.347121 4.151965 3.854505 37 H 4.537843 4.636413 4.297597 5.499078 5.579845 38 H 4.018976 2.901427 4.941877 5.074518 4.220424 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700255 4.808460 7.077976 4.385758 5.369813 43 H 7.572999 8.342656 2.208949 8.908593 9.588880 44 H 5.769254 4.883564 7.970887 6.332159 5.513939 45 H 9.243963 9.555130 2.738250 10.607674 10.889879 46 H 7.337877 6.623279 2.669538 8.598759 7.985528 47 H 11.244598 11.186997 4.651642 12.609343 12.561422 48 H 9.757883 8.831073 4.627893 10.992466 10.162629 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059412 8.842052 0.000000 24 C 7.796823 2.536421 9.799520 0.000000 25 C 2.090657 7.685064 5.603405 7.941555 0.000000 26 C 8.858015 3.024206 11.097965 1.399388 9.079911 27 C 7.926363 3.767808 9.757170 1.398642 7.711889 28 C 9.884295 4.405457 12.201772 2.419770 9.893004 29 C 9.055926 4.948761 10.991051 2.419813 8.649292 30 C 9.976837 5.208545 12.156850 2.794629 9.699870 31 C 11.201719 6.618673 13.431958 4.228409 10.773427 32 H 4.947222 4.215793 4.824627 5.691175 6.037784 33 H 3.195663 3.839072 6.118456 4.637728 3.873898 34 H 2.645965 4.605475 5.097896 6.031625 4.138473 35 H 6.406646 4.861292 5.736623 4.900061 6.528371 36 H 6.159573 5.777529 4.329361 6.398925 6.583052 37 H 7.008455 4.625871 5.935975 5.362757 7.594564 38 H 3.697150 5.684945 5.120541 5.623544 3.160193 39 H 4.698347 7.295137 3.367642 7.440012 4.283003 40 H 5.025325 8.494584 2.159903 9.968119 6.297054 41 H 5.777248 9.439752 2.140102 9.853656 5.528274 42 H 1.080585 6.936324 5.163069 8.177362 3.149564 43 H 7.617156 1.079287 9.813015 2.940812 8.493923 44 H 3.135119 8.509987 6.189965 8.513103 1.080679 45 H 9.031767 2.727615 11.339841 2.159958 9.481605 46 H 7.302238 4.030901 8.852338 2.142500 6.975155 47 H 10.748582 5.065560 13.191735 3.402125 10.819586 48 H 9.362488 5.889195 11.143581 3.402376 8.723479 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073276 7.518861 8.387847 33 H 5.731784 4.917575 6.823768 6.153516 7.008299 34 H 7.067707 6.470489 8.280225 7.775319 8.595820 35 H 6.224274 4.701987 7.166599 5.886456 7.024696 36 H 7.680925 6.375576 8.741099 7.614182 8.715076 37 H 6.504482 5.571638 7.605646 6.821273 7.746814 38 H 6.955625 5.255106 7.803167 6.327430 7.532581 39 H 8.826259 7.037796 9.711303 8.112406 9.396687 40 H 11.132484 10.224378 12.368126 11.554363 12.564766 41 H 11.230633 9.507898 12.165846 10.588780 11.876850 42 H 9.167941 8.470813 10.274683 9.655997 10.499786 43 H 2.913650 4.308256 4.247042 5.307075 5.284607 44 H 9.651655 8.132985 10.353600 8.948678 10.033870 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327236 3.265166 0.000000 34 H 9.959604 2.608904 1.777350 0.000000 35 H 8.271481 3.056879 4.254523 4.738787 0.000000 36 H 9.999305 2.498746 4.718843 4.533598 1.773681 37 H 9.061985 2.475384 4.855801 4.874970 1.772259 38 H 8.700234 4.038326 2.603664 3.470057 3.477679 39 H 10.548639 4.311489 4.531880 4.585639 3.549693 40 H 13.927007 4.477940 6.132911 4.635490 6.447300 41 H 13.026645 5.789060 6.596796 6.113127 5.568042 42 H 11.771164 4.910175 3.575963 2.545160 6.840907 43 H 6.623866 5.149574 4.681495 5.390045 5.915649 44 H 11.009784 6.969151 4.770591 5.190582 7.126343 45 H 4.580014 6.836085 5.939947 7.091101 6.682238 46 H 4.595033 5.574954 4.423298 5.960474 3.854287 47 H 2.673218 8.949861 7.714406 9.121541 8.182231 48 H 2.673265 8.047489 6.637722 8.294657 6.107538 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163255 4.707226 2.416141 0.000000 40 H 4.955249 6.143331 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428786 7.184710 4.526898 5.369520 4.672754 43 H 6.811775 5.584838 6.680574 8.355618 9.334176 44 H 7.266024 8.341989 3.683773 4.666421 7.111652 45 H 7.984691 6.706380 7.484915 9.329387 11.167912 46 H 5.552161 4.970000 4.337062 6.019839 9.470234 47 H 9.723122 8.513974 8.835248 10.768349 13.269628 48 H 7.863776 7.240275 6.405998 8.085231 11.896546 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484360 7.601758 0.000000 44 H 5.792656 4.165204 9.321256 0.000000 45 H 11.664995 9.218130 2.253682 10.135940 0.000000 46 H 8.490693 7.913983 4.778574 7.370018 4.288527 47 H 13.215806 11.090491 4.696743 11.287953 2.452414 48 H 10.533783 10.054113 6.327484 8.902183 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995592203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000002864 -0.000002044 2 9 0.000000427 -0.000002129 -0.000000391 3 9 -0.000000325 0.000001359 0.000000371 4 8 -0.000000282 0.000001352 0.000000573 5 7 0.000000041 -0.000000930 0.000002831 6 7 0.000000251 0.000000009 -0.000001453 7 7 -0.000000212 0.000000316 0.000003770 8 7 0.000000023 -0.000000836 0.000005037 9 7 -0.000000436 0.000002372 -0.000000623 10 6 -0.000000116 0.000000082 0.000000204 11 6 0.000000051 -0.000000304 -0.000001536 12 6 0.000000129 -0.000001173 0.000001309 13 6 -0.000000147 0.000000350 0.000000247 14 6 -0.000000124 0.000000985 -0.000002621 15 6 0.000000058 -0.000001224 -0.000001511 16 6 0.000000166 -0.000000676 -0.000000182 17 6 -0.000000289 0.000001803 0.000000661 18 6 0.000000384 -0.000001105 -0.000001432 19 6 0.000000118 -0.000000376 0.000000019 20 6 -0.000000458 0.000002173 0.000000586 21 6 0.000000248 -0.000001824 0.000003818 22 6 0.000000602 -0.000002793 -0.000002115 23 6 -0.000000152 0.000001014 0.000000371 24 6 0.000000072 -0.000000486 -0.000001428 25 6 -0.000000127 0.000000341 0.000004964 26 6 0.000000246 -0.000001386 -0.000001802 27 6 -0.000000191 0.000001088 -0.000000768 28 6 0.000000185 -0.000000662 -0.000001492 29 6 -0.000000398 0.000001866 -0.000000680 30 6 -0.000000143 0.000000936 -0.000000981 31 6 -0.000000193 0.000001528 -0.000000826 32 1 0.000000315 -0.000001240 -0.000001872 33 1 0.000000219 -0.000001364 0.000001372 34 1 0.000000403 -0.000002290 0.000000963 35 1 -0.000000271 0.000001908 -0.000002317 36 1 -0.000000181 0.000001480 -0.000002591 37 1 -0.000000000 0.000000648 -0.000003802 38 1 -0.000000298 0.000001521 0.000001703 39 1 -0.000000555 0.000002734 0.000000760 40 1 0.000000256 -0.000001335 -0.000000242 41 1 -0.000000667 0.000003324 0.000000850 42 1 0.000000368 -0.000002783 0.000003520 43 1 0.000000717 -0.000003588 -0.000002194 44 1 -0.000000393 0.000001189 0.000005848 45 1 0.000000554 -0.000002480 -0.000002170 46 1 -0.000000293 0.000001733 -0.000000633 47 1 0.000000305 -0.000001251 -0.000001800 48 1 -0.000000548 0.000002988 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000162 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= 3.23D-11 DEPred=-2.26D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 7.02D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00041 0.00237 0.00309 0.00457 0.00531 Eigenvalues --- 0.00974 0.01131 0.01272 0.01533 0.01631 Eigenvalues --- 0.01830 0.01881 0.02046 0.02115 0.02152 Eigenvalues --- 0.02173 0.02183 0.02200 0.02214 0.02224 Eigenvalues --- 0.02227 0.02237 0.02264 0.02266 0.02277 Eigenvalues --- 0.02303 0.02311 0.02318 0.02385 0.02493 Eigenvalues --- 0.02531 0.02617 0.02980 0.03665 0.03969 Eigenvalues --- 0.04919 0.04993 0.05526 0.05582 0.05665 Eigenvalues --- 0.05724 0.06111 0.06352 0.06660 0.07357 Eigenvalues --- 0.07596 0.08177 0.08702 0.09374 0.12235 Eigenvalues --- 0.14267 0.14926 0.15596 0.15974 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16013 Eigenvalues --- 0.16069 0.16098 0.16212 0.16650 0.16983 Eigenvalues --- 0.17833 0.19190 0.20240 0.21947 0.22047 Eigenvalues --- 0.22712 0.22752 0.23434 0.23843 0.24144 Eigenvalues --- 0.24227 0.24635 0.24834 0.24951 0.25024 Eigenvalues --- 0.25339 0.25816 0.26134 0.26851 0.27605 Eigenvalues --- 0.28080 0.29038 0.29518 0.31008 0.31548 Eigenvalues --- 0.32450 0.33283 0.34194 0.34574 0.34693 Eigenvalues --- 0.34767 0.34793 0.34925 0.35045 0.35317 Eigenvalues --- 0.35508 0.35535 0.35583 0.35620 0.35636 Eigenvalues --- 0.35712 0.35770 0.35952 0.36120 0.36189 Eigenvalues --- 0.36805 0.40777 0.42097 0.42223 0.42829 Eigenvalues --- 0.43295 0.44787 0.45947 0.46130 0.46739 Eigenvalues --- 0.47013 0.47189 0.47770 0.48055 0.48177 Eigenvalues --- 0.49174 0.49221 0.50168 0.51869 0.52698 Eigenvalues --- 0.53460 0.53566 0.56332 0.58496 0.61763 Eigenvalues --- 0.63701 0.68419 1.30186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.06091526D-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: 0.29858 0.70142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 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0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 0.00000 -0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 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-3.06438 D43 1.13275 -0.00000 -0.00000 -0.00000 -0.00001 1.13274 D44 -0.96918 -0.00000 -0.00000 -0.00000 -0.00001 -0.96918 D45 -0.95383 -0.00000 -0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03990 0.00000 -0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 -0.00000 -0.00000 -0.00000 -0.00000 1.14136 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 -0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 -0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 -0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 -0.00000 -0.00000 -0.00000 -0.97770 D56 -3.06678 -0.00000 -0.00000 -0.00000 -0.00000 -3.06679 D57 -1.07383 0.00000 0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 0.00000 0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 0.00000 -0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 0.00000 -0.00000 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0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D88 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D89 -3.03199 0.00000 0.00000 -0.00000 -0.00000 -3.03200 D90 0.11029 0.00000 0.00000 -0.00000 -0.00000 0.11028 D91 0.11481 0.00000 0.00000 -0.00000 -0.00000 0.11481 D92 -3.02609 0.00000 0.00000 -0.00000 0.00000 -3.02609 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D113 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.204079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742117 2.564961 2 9 0 -3.544092 -1.096301 1.742078 3 9 0 -7.012075 -1.095443 -1.396278 4 8 0 -0.865232 0.259233 -1.277721 5 7 0 -2.115845 2.041382 0.697982 6 7 0 1.541435 -1.027602 0.241461 7 7 0 -1.825171 2.732951 -0.428588 8 7 0 -3.466524 3.760648 0.715305 9 7 0 8.631435 0.989150 -1.646291 10 6 0 -1.554562 -0.222027 -0.147398 11 6 0 -0.891115 -1.573642 0.259095 12 6 0 -1.418852 0.803645 1.001159 13 6 0 -3.034125 -0.459196 -0.479887 14 6 0 -0.807408 -2.533748 -0.931428 15 6 0 0.474799 -1.398885 0.874064 16 6 0 -3.958747 -0.882442 0.470419 17 6 0 -3.520404 -0.262432 -1.771213 18 6 0 2.647322 -0.984053 1.066492 19 6 0 -5.295158 -1.103947 0.198085 20 6 0 -4.854925 -0.471517 -2.097395 21 6 0 -3.096795 2.668764 1.361290 22 6 0 2.403780 -1.338338 2.362191 23 6 0 -5.719135 -0.888635 -1.101607 24 6 0 3.943453 -0.568812 0.499217 25 6 0 -2.662847 3.751175 -0.373911 26 6 0 5.124089 -0.627960 1.248141 27 6 0 4.002196 -0.102716 -0.818168 28 6 0 6.330483 -0.227900 0.702073 29 6 0 5.204135 0.298982 -1.375112 30 6 0 6.375537 0.238931 -0.615445 31 6 0 7.623684 0.653885 -1.186119 32 1 0 -1.536256 -2.013700 1.023197 33 1 0 -0.361576 1.030389 1.145481 34 1 0 -1.832998 0.414649 1.929545 35 1 0 -0.149593 -2.126575 -1.698739 36 1 0 -1.795164 -2.698617 -1.365857 37 1 0 -0.410404 -3.497939 -0.606842 38 1 0 -1.056846 1.213230 -1.356964 39 1 0 -2.821399 0.056138 -2.533927 40 1 0 -5.975932 -1.431699 0.973079 41 1 0 -5.224431 -0.316807 -3.103685 42 1 0 -3.499176 2.303542 2.295296 43 1 0 3.089957 -1.379121 3.194273 44 1 0 -2.689015 4.508813 -1.144085 45 1 0 5.108163 -0.995969 2.267382 46 1 0 3.089229 -0.058879 -1.398301 47 1 0 7.239660 -0.278113 1.289765 48 1 0 5.240034 0.660444 -2.396291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623219 4.258279 6.295465 0.000000 5 N 5.099228 3.602093 6.180507 2.939981 0.000000 6 N 2.557090 5.302750 8.709152 3.123445 4.796121 7 N 5.967313 4.725425 6.518971 2.785999 1.353484 8 N 7.173837 4.964900 6.372702 4.795704 2.186438 9 N 9.345741 12.809122 15.783772 9.531806 11.050196 10 C 3.869031 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358859 2.392051 3.842003 12 C 3.690754 2.945404 6.374824 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420077 2.912645 14 C 3.907779 4.086970 6.386133 2.814961 5.029791 15 C 1.746878 4.122679 7.829419 3.029062 4.310206 16 C 5.222997 1.354544 3.585072 3.732190 3.463642 17 C 6.261886 3.610971 3.609189 2.750565 3.657495 18 C 2.535244 6.229175 9.969032 4.402173 5.654804 19 C 6.521443 2.334567 2.343047 4.864206 4.500114 20 C 7.398976 4.104898 2.352476 4.138056 4.650952 21 C 5.973878 3.810615 6.091211 4.213086 1.340094 22 C 1.716314 5.985007 10.141174 5.146614 5.883801 23 C 7.483054 3.586151 1.342123 4.990891 4.980685 24 C 3.981809 7.608303 11.130761 5.192940 6.600584 25 C 7.102616 5.362091 6.591716 4.030130 2.090827 26 C 4.703769 8.694865 12.429721 6.560416 7.735936 27 C 4.972216 8.030475 11.074018 4.902454 6.657799 28 C 6.076778 9.967094 13.534385 7.478984 8.745863 29 C 6.288666 9.391228 12.295554 6.070279 7.804856 30 C 6.760815 10.282986 13.476588 7.271023 8.779379 31 C 8.190625 11.677187 14.741429 8.498578 10.016656 32 H 2.769234 2.321598 6.056538 3.303138 4.109182 33 H 3.306492 3.873905 7.430265 2.592347 2.073600 34 H 3.423008 2.290405 6.337532 3.353696 2.059857 35 H 4.374086 4.941994 6.946105 2.526158 5.194447 36 H 4.778488 3.909658 5.457770 3.101841 5.179755 37 H 3.805937 4.594049 7.069460 3.843603 5.940974 38 H 5.231928 4.596127 6.387195 0.976271 2.455630 39 H 6.478661 4.487161 4.492454 2.333643 3.858010 40 H 6.916778 2.572488 2.607779 5.834775 5.199831 41 H 8.356739 5.187732 2.591753 4.761153 5.447664 42 H 5.871853 3.444851 6.125461 4.887056 2.129260 43 H 2.452044 6.797018 11.099760 6.190836 6.710564 44 H 8.040167 6.362263 7.082382 4.626335 3.132085 45 H 4.433536 8.668767 12.662246 7.058664 7.992172 46 H 4.901229 7.412096 10.154349 3.969068 5.991518 47 H 6.775764 10.824201 14.525660 8.518803 9.656901 48 H 7.110880 9.867782 12.417622 6.219843 8.098794 6 7 8 9 10 6 N 0.000000 7 N 5.091637 0.000000 8 N 6.944892 2.249154 0.000000 9 N 7.609139 10.670720 12.634040 0.000000 10 C 3.222633 2.980636 4.501284 10.366686 0.000000 11 C 2.493145 4.460058 5.941003 10.043772 1.559572 12 C 3.562851 2.435466 3.608122 10.394791 1.545835 13 C 4.666817 3.413796 4.407101 11.812853 1.534895 14 C 3.026748 5.387653 7.028659 10.100178 2.552841 15 C 1.294508 4.904980 6.494614 8.864853 2.558649 16 C 5.506859 4.293183 4.675526 12.903333 2.568647 17 C 5.500778 3.694425 4.729783 12.216762 2.550087 18 C 1.380420 6.004546 7.746911 6.860199 4.439600 19 C 6.837157 5.211076 5.222615 14.203266 3.858652 20 C 6.833220 4.715182 5.267842 13.572729 3.841500 21 C 6.035754 2.196546 1.321441 12.223667 3.607118 22 C 2.310345 6.499836 7.948105 7.763299 4.817952 23 C 7.385054 5.360205 5.476427 14.483150 4.324182 24 C 2.458987 6.711147 8.584794 5.385873 5.546760 25 C 6.394637 1.319648 1.353654 11.696518 4.131094 26 C 3.742797 7.899327 9.661389 4.826413 6.834961 27 C 2.834355 6.492379 8.547450 4.827817 5.598368 28 C 4.877158 8.749842 10.577809 3.505768 7.930674 29 C 4.217642 7.498750 9.567304 3.506602 6.889029 30 C 5.070201 8.573603 10.537531 2.591244 7.957263 31 C 6.469863 9.704495 11.673050 1.157465 9.278274 32 H 3.325009 4.972107 6.096215 10.932759 2.140262 33 H 2.945172 2.741992 4.156930 9.416472 2.159467 34 H 4.039370 3.306868 3.916440 11.073437 2.190108 35 H 2.798516 5.294887 7.175586 9.317562 2.829823 36 H 4.063084 5.511924 6.989048 11.063103 2.770565 37 H 3.260652 6.391974 7.985927 10.147378 3.500255 38 H 3.785150 1.939525 4.073105 9.695191 1.941838 39 H 5.283142 3.548274 4.969617 11.525009 2.716205 40 H 7.563687 6.044650 5.772698 15.036515 4.718822 41 H 7.581041 5.292649 5.856668 13.993375 4.713444 42 H 6.381421 3.225869 2.149558 12.822460 4.015816 43 H 3.352698 7.361572 8.691948 7.729667 5.837567 44 H 7.104108 2.100440 2.149791 11.865616 4.966006 45 H 4.102061 8.321311 9.927719 5.627698 7.128959 46 H 2.454161 5.734630 7.876168 5.645876 4.812086 47 H 5.842126 9.705174 11.457049 3.487609 8.911057 48 H 4.846325 7.621303 9.751792 3.488861 7.211298 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151632 3.094454 1.391813 3.823993 4.481737 17 C 3.571356 3.638556 1.393810 3.636545 4.924496 18 C 3.676961 4.442286 5.911481 4.281168 2.220129 19 C 4.429439 4.394268 2.446961 4.843555 5.816901 20 C 4.741257 4.799341 2.435528 4.689847 6.172158 21 C 4.906921 2.534533 3.630151 6.128946 5.435020 22 C 3.915956 4.588357 6.198477 4.752753 2.437039 23 C 5.062660 5.077192 2.789307 5.182704 6.521384 24 C 4.943722 5.557868 7.046790 5.336515 3.586237 25 C 5.647425 3.482280 4.228037 6.576757 6.158358 26 C 6.168890 6.702281 8.340924 6.600394 4.727596 27 C 5.221935 5.789576 7.053462 5.390272 4.121436 28 C 7.359262 7.823409 9.441738 7.676897 5.974097 29 C 6.582509 7.054452 8.321369 6.660320 5.505285 30 C 7.540191 7.980276 9.436499 7.705991 6.302365 31 C 8.919210 9.304518 10.739022 9.017160 7.717822 32 H 1.092570 2.819877 2.630467 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149143 2.583518 34 H 2.762398 1.088455 2.830490 4.234388 3.119113 35 H 2.165341 4.181705 3.547714 1.089622 2.745672 36 H 2.173326 4.243845 2.708316 1.091592 3.443731 37 H 2.164220 4.701729 4.016714 1.092077 2.717111 38 H 3.225798 2.420651 2.734210 3.779305 3.761193 39 H 3.766053 3.875918 2.128356 3.651256 4.959477 40 H 5.136661 5.075877 3.422148 5.617410 6.451574 41 H 5.627216 5.708555 3.420823 5.398483 7.033818 42 H 5.097122 2.872670 3.943429 6.407553 5.614298 43 H 4.949953 5.468416 7.200701 5.791720 3.496113 44 H 6.495970 4.465832 5.024079 7.292691 6.998825 45 H 6.352815 6.887950 8.610021 6.898632 4.855074 46 H 4.569968 5.179203 6.204772 4.639690 3.714096 47 H 8.297601 8.730597 10.426654 8.647363 6.869664 48 H 7.045084 7.476893 8.566674 6.994300 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827456 0.000000 19 C 1.381747 2.781373 7.990713 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761340 4.310909 6.813579 4.518760 4.991482 22 C 6.653450 7.303326 1.365162 8.000746 8.563182 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908474 7.807553 1.474510 9.258995 9.174057 25 C 4.884942 4.335539 7.259135 5.552337 5.060310 26 C 9.119623 9.163917 2.508819 10.482838 10.526054 27 C 8.102162 7.584413 2.482817 9.406169 8.956619 28 C 10.312630 10.156688 3.777598 11.669490 11.532984 29 C 9.421260 8.751552 3.760970 10.708796 10.114349 30 C 10.451507 9.975812 4.268980 11.775835 11.350075 31 C 11.800725 11.196993 5.702742 13.111158 12.562350 32 H 2.730159 3.848703 4.308640 3.954466 4.809364 33 H 4.129681 4.489620 3.621835 5.458313 5.741267 34 H 2.886226 4.123274 4.772263 4.158201 5.112101 35 H 4.556617 3.852616 4.095679 5.578579 5.003828 36 H 3.369197 3.012601 5.347124 4.151969 3.854512 37 H 4.537847 4.636417 4.297599 5.499084 5.579852 38 H 4.018980 2.901430 4.941867 5.074522 4.220428 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635370 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700253 4.808448 7.077972 4.385752 5.369799 43 H 7.572997 8.342656 2.208949 8.908592 9.588881 44 H 5.769270 4.883573 7.970867 6.332178 5.513951 45 H 9.243961 9.555129 2.738251 10.607673 10.889878 46 H 7.337870 6.623273 2.669538 8.598753 7.985523 47 H 11.244592 11.186993 4.651642 12.609339 12.561419 48 H 9.757873 8.831064 4.627893 10.992458 10.162621 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059409 8.842052 0.000000 24 C 7.796805 2.536421 9.799517 0.000000 25 C 2.090658 7.685057 5.603417 7.941526 0.000000 26 C 8.857998 3.024206 11.097963 1.399388 9.079881 27 C 7.926337 3.767808 9.757166 1.398642 7.711850 28 C 9.884271 4.405458 12.201768 2.419770 9.892966 29 C 9.055894 4.948761 10.991045 2.419813 8.649245 30 C 9.976806 5.208546 12.156845 2.794630 9.699824 31 C 11.201683 6.618674 13.431952 4.228409 10.773374 32 H 4.947228 4.215793 4.824629 5.691175 6.037790 33 H 3.195664 3.839069 6.118455 4.637713 3.873896 34 H 2.645966 4.605478 5.097891 6.031618 4.138474 35 H 6.406642 4.861294 5.736625 4.900067 6.528365 36 H 6.159575 5.777528 4.329367 6.398929 6.583058 37 H 7.008457 4.625869 5.935983 5.362762 7.594564 38 H 3.697145 5.684941 5.120545 5.623529 3.160189 39 H 4.698338 7.295138 3.367642 7.440010 4.283002 40 H 5.025329 8.494582 2.159903 9.968115 6.297070 41 H 5.777238 9.439753 2.140102 9.853655 5.528278 42 H 1.080585 6.936329 5.163057 8.177350 3.149565 43 H 7.617158 1.079287 9.813015 2.940813 8.493917 44 H 3.135119 8.509978 6.189982 8.513070 1.080679 45 H 9.031756 2.727616 11.339841 2.159958 9.481582 46 H 7.302211 4.030900 8.852333 2.142500 6.975117 47 H 10.748559 5.065561 13.191731 3.402125 10.819548 48 H 9.362451 5.889195 11.143574 3.402376 8.723426 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073276 7.518860 8.387847 33 H 5.731770 4.917556 6.823750 6.153494 7.008279 34 H 7.067701 6.470477 8.280216 7.775305 8.595807 35 H 6.224281 4.701995 7.166607 5.886464 7.024705 36 H 7.680929 6.375582 8.741105 7.614189 8.715083 37 H 6.504487 5.571645 7.605654 6.821282 7.746823 38 H 6.955610 5.255085 7.803149 6.327406 7.532558 39 H 8.826257 7.037792 9.711299 8.112399 9.396682 40 H 11.132480 10.224372 12.368121 11.554356 12.564760 41 H 11.230631 9.507895 12.165843 10.588775 11.876845 42 H 9.167930 8.470792 10.274666 9.655971 10.499762 43 H 2.913652 4.308256 4.247044 5.307076 5.284608 44 H 9.651621 8.132941 10.353556 8.948624 10.033817 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327214 3.265166 0.000000 34 H 9.959589 2.608908 1.777350 0.000000 35 H 8.271491 3.056879 4.254521 4.738788 0.000000 36 H 9.999313 2.498744 4.718843 4.533600 1.773681 37 H 9.061995 2.475385 4.855798 4.874974 1.772259 38 H 8.700210 4.038327 2.603664 3.470055 3.477674 39 H 10.548632 4.311491 4.531880 4.585635 3.549693 40 H 13.927000 4.477941 6.132910 4.635486 6.447300 41 H 13.026640 5.789062 6.596795 6.113121 5.568044 42 H 11.771136 4.910181 3.575965 2.545161 6.840903 43 H 6.623868 5.149573 4.681492 5.390049 5.915651 44 H 11.009723 6.969157 4.770589 5.190583 7.126337 45 H 4.580014 6.836086 5.939936 7.091099 6.682244 46 H 4.595034 5.574952 4.423278 5.960461 3.854296 47 H 2.673219 8.949862 7.714388 9.121532 8.182239 48 H 2.673265 8.047488 6.637699 8.294639 6.107547 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814113 0.000000 39 H 3.163261 4.707230 2.416144 0.000000 40 H 4.955252 6.143338 6.051624 4.946092 0.000000 41 H 4.522492 6.287184 4.770829 2.497654 4.292754 42 H 6.428786 7.184713 4.526893 5.369507 4.672751 43 H 6.811773 5.584835 6.680570 8.355619 9.334174 44 H 7.266031 8.341989 3.683770 4.666423 7.111673 45 H 7.984695 6.706384 7.484904 9.329386 11.167911 46 H 5.552167 4.970007 4.337039 6.019834 9.470228 47 H 9.723128 8.513981 8.835230 10.768345 13.269624 48 H 7.863784 7.240285 6.405971 8.085223 11.896537 41 42 43 44 45 41 H 0.000000 42 H 6.244336 0.000000 43 H 10.484361 7.601766 0.000000 44 H 5.792666 4.165204 9.321247 0.000000 45 H 11.664996 9.218126 2.253684 10.135913 0.000000 46 H 8.490689 7.913961 4.778574 7.369976 4.288527 47 H 13.215804 11.090475 4.696744 11.287909 2.452413 48 H 10.533777 10.054082 6.327485 8.902123 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746815 0.0627177 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3000117645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000003016 -0.000002186 2 9 0.000000460 -0.000002114 -0.000000439 3 9 -0.000000073 0.000001297 0.000000423 4 8 -0.000000186 0.000001490 0.000000558 5 7 0.000000088 -0.000000963 0.000002817 6 7 0.000000320 -0.000000346 -0.000001485 7 7 0.000000145 0.000000415 0.000003338 8 7 0.000000040 -0.000001122 0.000005119 9 7 -0.000000301 0.000002123 -0.000000726 10 6 -0.000000003 0.000000219 0.000000069 11 6 0.000000107 -0.000000494 -0.000001438 12 6 0.000000121 -0.000001147 0.000001408 13 6 -0.000000097 0.000000455 0.000000100 14 6 -0.000000075 0.000000879 -0.000002760 15 6 0.000000091 -0.000000911 -0.000001302 16 6 -0.000000167 -0.000000821 0.000000102 17 6 -0.000000402 0.000001884 0.000000550 18 6 0.000000035 -0.000001199 -0.000001682 19 6 0.000000467 -0.000000447 0.000000242 20 6 -0.000000493 0.000002168 0.000000691 21 6 0.000000075 -0.000001523 0.000004026 22 6 0.000000650 -0.000002483 -0.000001836 23 6 -0.000000450 0.000001060 -0.000000056 24 6 0.000000210 -0.000000403 -0.000001336 25 6 -0.000000475 0.000000217 0.000005247 26 6 0.000000379 -0.000001227 -0.000001650 27 6 -0.000000158 0.000001137 -0.000001134 28 6 0.000000164 -0.000000665 -0.000001271 29 6 -0.000000403 0.000001706 -0.000000674 30 6 -0.000000153 0.000000941 -0.000001212 31 6 -0.000000412 0.000001648 -0.000000621 32 1 0.000000310 -0.000001180 -0.000001887 33 1 0.000000185 -0.000001343 0.000001318 34 1 0.000000396 -0.000002307 0.000000960 35 1 -0.000000294 0.000001942 -0.000002264 36 1 -0.000000164 0.000001493 -0.000002581 37 1 -0.000000055 0.000000686 -0.000003775 38 1 -0.000000362 0.000001510 0.000001693 39 1 -0.000000525 0.000002766 0.000000813 40 1 0.000000211 -0.000001385 -0.000000272 41 1 -0.000000688 0.000003319 0.000000844 42 1 0.000000422 -0.000002750 0.000003498 43 1 0.000000768 -0.000003573 -0.000002164 44 1 -0.000000376 0.000001105 0.000005808 45 1 0.000000529 -0.000002397 -0.000002177 46 1 -0.000000247 0.000001683 -0.000000588 47 1 0.000000313 -0.000001229 -0.000001790 48 1 -0.000000540 0.000002901 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005808 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000088 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= -2.82D-11 DEPred=-3.20D-11 R= 8.80D-01 Trust test= 8.80D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00052 0.00221 0.00274 0.00370 0.00535 Eigenvalues --- 0.00715 0.01013 0.01273 0.01523 0.01562 Eigenvalues --- 0.01838 0.01902 0.02064 0.02115 0.02140 Eigenvalues --- 0.02173 0.02185 0.02197 0.02215 0.02221 Eigenvalues --- 0.02233 0.02236 0.02261 0.02268 0.02273 Eigenvalues --- 0.02301 0.02304 0.02314 0.02355 0.02496 Eigenvalues --- 0.02532 0.02658 0.02929 0.03019 0.03952 Eigenvalues --- 0.04930 0.04991 0.05479 0.05596 0.05685 Eigenvalues --- 0.05794 0.05873 0.06560 0.06825 0.07367 Eigenvalues --- 0.07580 0.08228 0.08329 0.09359 0.12554 Eigenvalues --- 0.14324 0.15131 0.15537 0.15973 0.15984 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16015 Eigenvalues --- 0.16054 0.16083 0.16114 0.16613 0.17186 Eigenvalues --- 0.17880 0.19071 0.20197 0.21869 0.22129 Eigenvalues --- 0.22687 0.22902 0.23257 0.23975 0.24049 Eigenvalues --- 0.24263 0.24607 0.24813 0.24941 0.25026 Eigenvalues --- 0.25091 0.25811 0.26213 0.26734 0.27456 Eigenvalues --- 0.28189 0.29001 0.29520 0.31004 0.31272 Eigenvalues --- 0.32164 0.32811 0.33256 0.34571 0.34682 Eigenvalues --- 0.34718 0.34785 0.34910 0.35078 0.35273 Eigenvalues --- 0.35511 0.35529 0.35554 0.35626 0.35634 Eigenvalues --- 0.35703 0.35750 0.35778 0.36098 0.36149 Eigenvalues --- 0.36277 0.40580 0.42153 0.42583 0.42932 Eigenvalues --- 0.43154 0.43835 0.45085 0.46070 0.46372 Eigenvalues --- 0.46811 0.47161 0.47601 0.47864 0.48160 Eigenvalues --- 0.48327 0.49254 0.49791 0.50496 0.52559 Eigenvalues --- 0.52847 0.53511 0.55264 0.56501 0.61748 Eigenvalues --- 0.63498 0.65054 1.30033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.24978802D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83878 0.16122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.642396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742089 2.564966 2 9 0 -3.544094 -1.096292 1.742074 3 9 0 -7.012063 -1.095465 -1.396297 4 8 0 -0.865231 0.259254 -1.277713 5 7 0 -2.115864 2.041387 0.697995 6 7 0 1.541441 -1.027593 0.241461 7 7 0 -1.825203 2.732960 -0.428576 8 7 0 -3.466567 3.760635 0.715323 9 7 0 8.631455 0.989097 -1.646304 10 6 0 -1.554562 -0.222013 -0.147395 11 6 0 -0.891111 -1.573627 0.259097 12 6 0 -1.418859 0.803656 1.001166 13 6 0 -3.034122 -0.459189 -0.479889 14 6 0 -0.807400 -2.533731 -0.931427 15 6 0 0.474802 -1.398867 0.874067 16 6 0 -3.958746 -0.882439 0.470413 17 6 0 -3.520397 -0.262431 -1.771218 18 6 0 2.647327 -0.984041 1.066493 19 6 0 -5.295154 -1.103953 0.198074 20 6 0 -4.854915 -0.471526 -2.097405 21 6 0 -3.096822 2.668755 1.361307 22 6 0 2.403783 -1.338315 2.362195 23 6 0 -5.719127 -0.888648 -1.101620 24 6 0 3.943461 -0.568812 0.499216 25 6 0 -2.662893 3.751173 -0.373896 26 6 0 5.124097 -0.627967 1.248139 27 6 0 4.002206 -0.102721 -0.818171 28 6 0 6.330494 -0.227921 0.702068 29 6 0 5.204148 0.298965 -1.375118 30 6 0 6.375551 0.238906 -0.615452 31 6 0 7.623700 0.653844 -1.186130 32 1 0 -1.536252 -2.013687 1.023198 33 1 0 -0.361585 1.030409 1.145485 34 1 0 -1.832998 0.414653 1.929552 35 1 0 -0.149585 -2.126557 -1.698737 36 1 0 -1.795155 -2.698602 -1.365857 37 1 0 -0.410395 -3.497922 -0.606841 38 1 0 -1.056857 1.213249 -1.356958 39 1 0 -2.821391 0.056141 -2.533930 40 1 0 -5.975929 -1.431708 0.973065 41 1 0 -5.224417 -0.316822 -3.103698 42 1 0 -3.499195 2.303526 2.295313 43 1 0 3.089959 -1.379095 3.194277 44 1 0 -2.689074 4.508811 -1.144069 45 1 0 5.108169 -0.995974 2.267380 46 1 0 3.089239 -0.058878 -1.398304 47 1 0 7.239671 -0.278140 1.289759 48 1 0 5.240049 0.660423 -2.396299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623214 4.258279 6.295465 0.000000 5 N 5.099220 3.602079 6.180507 2.939984 0.000000 6 N 2.557090 5.302756 8.709150 3.123449 4.796138 7 N 5.967310 4.725408 6.518960 2.786001 1.353484 8 N 7.173828 4.964873 6.372691 4.795707 2.186438 9 N 9.345741 12.809136 15.783776 9.531819 11.050246 10 C 3.869027 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076588 6.358855 2.392051 3.842002 12 C 3.690747 2.945399 6.374828 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912642 14 C 3.907782 4.086971 6.386122 2.814965 5.029791 15 C 1.746878 4.122683 7.829416 3.029062 4.310209 16 C 5.222997 1.354544 3.585071 3.732190 3.463634 17 C 6.261883 3.610971 3.609189 2.750566 3.657499 18 C 2.535244 6.229182 9.969031 4.402175 5.654820 19 C 6.521444 2.334567 2.343047 4.864206 4.500107 20 C 7.398973 4.104898 2.352476 4.138057 4.650956 21 C 5.973866 3.810593 6.091211 4.213089 1.340094 22 C 1.716314 5.985012 10.141174 5.146611 5.883805 23 C 7.483053 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608312 11.130761 5.192945 6.600611 25 C 7.102612 5.362067 6.591698 4.030133 2.090827 26 C 4.703768 8.694874 12.429722 6.560422 7.735964 27 C 4.972216 8.030485 11.074019 4.902463 6.657833 28 C 6.076777 9.967105 13.534386 7.478993 8.745899 29 C 6.288666 9.391239 12.295556 6.070290 7.804897 30 C 6.760814 10.282998 13.476590 7.271033 8.779420 31 C 8.190624 11.677200 14.741433 8.498590 10.016702 32 H 2.769236 2.321600 6.056534 3.303139 4.109176 33 H 3.306490 3.873905 7.430267 2.592341 2.073601 34 H 3.422995 2.290405 6.337543 3.353696 2.059856 35 H 4.374089 4.941995 6.946094 2.526164 5.194451 36 H 4.778492 3.909658 5.457756 3.101845 5.179752 37 H 3.805944 4.594050 7.069446 3.843607 5.940973 38 H 5.231927 4.596122 6.387190 0.976271 2.455635 39 H 6.478657 4.487161 4.492454 2.333645 3.858018 40 H 6.916780 2.572489 2.607779 5.834775 5.199822 41 H 8.356736 5.187732 2.591753 4.761154 5.447670 42 H 5.871837 3.444830 6.125469 4.887058 2.129260 43 H 2.452044 6.797024 11.099760 6.190833 6.710567 44 H 8.040164 6.362237 7.082356 4.626337 3.132084 45 H 4.433534 8.668775 12.662245 7.058667 7.992195 46 H 4.901230 7.412106 10.154350 3.969078 5.991551 47 H 6.775763 10.824212 14.525662 8.518811 9.656937 48 H 7.110881 9.867794 12.417625 6.219856 8.098838 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670784 12.634115 0.000000 10 C 3.222639 2.980633 4.501280 10.366700 0.000000 11 C 2.493144 4.460058 5.940999 10.043772 1.559572 12 C 3.562863 2.435465 3.608121 10.394821 1.545835 13 C 4.666820 3.413785 4.407091 11.812864 1.534895 14 C 3.026743 5.387654 7.028655 10.100166 2.552841 15 C 1.294509 4.904987 6.494617 8.864854 2.558650 16 C 5.506863 4.293168 4.675506 12.903344 2.568647 17 C 5.500777 3.694420 4.729782 12.216769 2.550087 18 C 1.380420 6.004569 7.746933 6.860199 4.439604 19 C 6.837158 5.211060 5.222594 14.203275 3.858652 20 C 6.833218 4.715175 5.267839 13.572734 3.841500 21 C 6.035770 2.196546 1.321441 12.223725 3.607116 22 C 2.310345 6.499847 7.948112 7.763299 4.817953 23 C 7.385054 5.360193 5.476416 14.483156 4.324182 24 C 2.458987 6.711183 8.584831 5.385873 5.546767 25 C 6.394660 1.319648 1.353654 11.696597 4.131090 26 C 3.742797 7.899365 9.661430 4.826412 6.834969 27 C 2.834356 6.492424 8.547496 4.827817 5.598379 28 C 4.877158 8.749890 10.577862 3.505767 7.930683 29 C 4.217642 7.498804 9.567361 3.506602 6.889041 30 C 5.070201 8.573657 10.537591 2.591244 7.957275 31 C 6.469863 9.704555 11.673119 1.157465 9.278287 32 H 3.325009 4.972102 6.096203 10.932759 2.140261 33 H 2.945189 2.741993 4.156932 9.416505 2.159466 34 H 4.039376 3.306868 3.916439 11.073460 2.190109 35 H 2.798510 5.294894 7.175588 9.317549 2.829825 36 H 4.063080 5.511920 6.989039 11.063091 2.770565 37 H 3.260645 6.391975 7.985921 10.147358 3.500255 38 H 3.785164 1.939529 4.073110 9.695224 1.941837 39 H 5.283140 3.548276 4.969625 11.525015 2.716206 40 H 7.563690 6.044633 5.772673 15.036525 4.718822 41 H 7.581037 5.292646 5.856672 13.993378 4.713444 42 H 6.381431 3.225870 2.149558 12.822509 4.015815 43 H 3.352698 7.361581 8.691954 7.729666 5.837567 44 H 7.104133 2.100440 2.149791 11.865707 4.966001 45 H 4.102060 8.321344 9.927754 5.627697 7.128964 46 H 2.454163 5.734673 7.876210 5.645876 4.812097 47 H 5.842126 9.705223 11.457103 3.487609 8.911066 48 H 4.846326 7.621361 9.751855 3.488861 7.211311 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907441 3.876692 2.488326 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571353 3.638560 1.393810 3.636537 4.924493 18 C 3.676961 4.442296 5.911483 4.281164 2.220129 19 C 4.429437 4.394268 2.446961 4.843549 5.816901 20 C 4.741252 4.799346 2.435528 4.689837 6.172155 21 C 4.906917 2.534533 3.630147 6.128943 5.435021 22 C 3.915956 4.588358 6.198477 4.752753 2.437039 23 C 5.062657 5.077195 2.789307 5.182695 6.521382 24 C 4.943722 5.557885 7.046795 5.336509 3.586237 25 C 5.647423 3.482279 4.228024 6.576755 6.158364 26 C 6.168889 6.702299 8.340930 6.600387 4.727595 27 C 5.221936 5.789598 7.053469 5.390265 4.121437 28 C 7.359261 7.823431 9.441745 7.676888 5.974096 29 C 6.582510 7.054478 8.321378 6.660311 5.505286 30 C 7.540191 7.980302 9.436507 7.705981 6.302365 31 C 8.919210 9.304546 10.739032 9.017149 7.717822 32 H 1.092570 2.819874 2.630466 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149146 2.583524 34 H 2.762396 1.088455 2.830496 4.234386 3.119110 35 H 2.165341 4.181708 3.547712 1.089622 2.745671 36 H 2.173326 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717111 38 H 3.225800 2.420653 2.734205 3.779307 3.761197 39 H 3.766049 3.875923 2.128357 3.651248 4.959474 40 H 5.136660 5.075878 3.422148 5.617405 6.451575 41 H 5.627210 5.708560 3.420823 5.398471 7.033814 42 H 5.097117 2.872669 3.943430 6.407548 5.614295 43 H 4.949953 5.468416 7.200701 5.791720 3.496113 44 H 6.495968 4.465831 5.024063 7.292689 6.998831 45 H 6.352813 6.887964 8.610025 6.898625 4.855072 46 H 4.569970 5.179224 6.204779 4.639684 3.714097 47 H 8.297600 8.730619 10.426661 8.647353 6.869664 48 H 7.045085 7.476920 8.566684 6.994292 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827455 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158220 2.421363 0.000000 21 C 3.761327 4.310914 6.813595 4.518750 4.991487 22 C 6.653453 7.303324 1.365162 8.000748 8.563180 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908480 7.807554 1.474510 9.258999 9.174057 25 C 4.884920 4.335532 7.259160 5.552314 5.060300 26 C 9.119629 9.163919 2.508819 10.482842 10.526054 27 C 8.102170 7.584416 2.482817 9.406175 8.956621 28 C 10.312639 10.156692 3.777598 11.669496 11.532986 29 C 9.421269 8.751557 3.760970 10.708802 10.114351 30 C 10.451517 9.975817 4.268980 11.775841 11.350078 31 C 11.800735 11.196999 5.702742 13.111166 12.562354 32 H 2.730159 3.848700 4.308640 3.954464 4.809360 33 H 4.129682 4.489620 3.621850 5.458314 5.741269 34 H 2.886233 4.123283 4.772267 4.158209 5.112111 35 H 4.556615 3.852608 4.095675 5.578574 5.003818 36 H 3.369193 3.012591 5.347121 4.151960 3.854498 37 H 4.537843 4.636408 4.297593 5.499076 5.579840 38 H 4.018974 2.901426 4.941880 5.074516 4.220423 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700246 4.808458 7.077982 4.385749 5.369811 43 H 7.573000 8.342654 2.208949 8.908594 9.588879 44 H 5.769245 4.883561 7.970896 6.332150 5.513935 45 H 9.243966 9.555130 2.738250 10.607677 10.889877 46 H 7.337877 6.623276 2.669538 8.598758 7.985525 47 H 11.244601 11.186997 4.651642 12.609345 12.561421 48 H 9.757883 8.831070 4.627893 10.992465 10.162625 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059408 8.842052 0.000000 24 C 7.796834 2.536421 9.799519 0.000000 25 C 2.090657 7.685068 5.603399 7.941567 0.000000 26 C 8.858030 3.024206 11.097965 1.399388 9.079926 27 C 7.926374 3.767808 9.757169 1.398642 7.711901 28 C 9.884312 4.405457 12.201771 2.419770 9.893022 29 C 9.055939 4.948761 10.991049 2.419813 8.649307 30 C 9.976853 5.208545 12.156849 2.794630 9.699888 31 C 11.201736 6.618673 13.431957 4.228409 10.773447 32 H 4.947218 4.215793 4.824626 5.691175 6.037781 33 H 3.195665 3.839075 6.118457 4.637735 3.873898 34 H 2.645965 4.605474 5.097901 6.031628 4.138473 35 H 6.406644 4.861294 5.736616 4.900060 6.528370 36 H 6.159569 5.777529 4.329355 6.398923 6.583050 37 H 7.008452 4.625870 5.935971 5.362751 7.594562 38 H 3.697150 5.684946 5.120540 5.623548 3.160193 39 H 4.698349 7.295134 3.367642 7.440010 4.283005 40 H 5.025315 8.494585 2.159903 9.968120 6.297044 41 H 5.777248 9.439750 2.140102 9.853653 5.528273 42 H 1.080585 6.936327 5.163064 8.177372 3.149564 43 H 7.617160 1.079287 9.813015 2.940813 8.493927 44 H 3.135118 8.509992 6.189958 8.513116 1.080679 45 H 9.031781 2.727616 11.339842 2.159958 9.481621 46 H 7.302245 4.030900 8.852336 2.142500 6.975164 47 H 10.748600 5.065561 13.191735 3.402125 10.819606 48 H 9.362501 5.889195 11.143579 3.402376 8.723494 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731793 4.917581 6.823777 6.153522 7.008308 34 H 7.067712 6.470492 8.280231 7.775323 8.595825 35 H 6.224272 4.701987 7.166597 5.886454 7.024693 36 H 7.680922 6.375575 8.741096 7.614180 8.715073 37 H 6.504474 5.571633 7.605638 6.821267 7.746807 38 H 6.955631 5.255111 7.803174 6.327435 7.532587 39 H 8.826257 7.037794 9.711301 8.112403 9.396685 40 H 11.132486 10.224379 12.368128 11.554364 12.564768 41 H 11.230630 9.507894 12.165843 10.588775 11.876846 42 H 9.167954 8.470822 10.274699 9.656009 10.499801 43 H 2.913651 4.308255 4.247043 5.307075 5.284607 44 H 9.651672 8.132998 10.353621 8.948695 10.033890 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327245 3.265167 0.000000 34 H 9.959610 2.608903 1.777350 0.000000 35 H 8.271479 3.056879 4.254524 4.738787 0.000000 36 H 9.999302 2.498745 4.718845 4.533599 1.773681 37 H 9.061977 2.475385 4.855802 4.874970 1.772259 38 H 8.700241 4.038326 2.603662 3.470058 3.477679 39 H 10.548637 4.311488 4.531880 4.585643 3.549685 40 H 13.927009 4.477940 6.132912 4.635493 6.447296 41 H 13.026642 5.789057 6.596797 6.113132 5.568032 42 H 11.771181 4.910168 3.575965 2.545159 6.840903 43 H 6.623867 5.149574 4.681497 5.390043 5.915651 44 H 11.009807 6.969148 4.770591 5.190581 7.126343 45 H 4.580014 6.836084 5.939956 7.091106 6.682236 46 H 4.595034 5.574954 4.423301 5.960476 3.854288 47 H 2.673218 8.949860 7.714416 9.121547 8.182228 48 H 2.673265 8.047489 6.637728 8.294660 6.107537 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163252 4.707221 2.416142 0.000000 40 H 4.955244 6.143331 6.051618 4.946092 0.000000 41 H 4.522478 6.287170 4.770825 2.497654 4.292754 42 H 6.428780 7.184705 4.526898 5.369520 4.672744 43 H 6.811774 5.584836 6.680574 8.355615 9.334178 44 H 7.266022 8.341988 3.683773 4.666422 7.111641 45 H 7.984688 6.706373 7.484920 9.329386 11.167916 46 H 5.552162 4.969997 4.337064 6.019835 9.470234 47 H 9.723118 8.513965 8.835255 10.768347 13.269631 48 H 7.863775 7.240270 6.406003 8.085228 11.896546 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484358 7.601762 0.000000 44 H 5.792654 4.165204 9.321260 0.000000 45 H 11.664993 9.218144 2.253683 10.135957 0.000000 46 H 8.490688 7.913989 4.778574 7.370028 4.288527 47 H 13.215804 11.090509 4.696744 11.287976 2.452414 48 H 10.533778 10.054123 6.327484 8.902200 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995962221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2830 2485. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000551 -0.000002926 -0.000002256 2 9 0.000000397 -0.000002137 -0.000000436 3 9 -0.000000319 0.000001341 0.000000380 4 8 -0.000000270 0.000001378 0.000000495 5 7 -0.000000115 -0.000000931 0.000002964 6 7 0.000000200 -0.000000187 -0.000001376 7 7 -0.000000210 0.000000364 0.000003607 8 7 0.000000096 -0.000000879 0.000005135 9 7 -0.000000400 0.000002260 -0.000000662 10 6 -0.000000011 0.000000059 0.000000316 11 6 0.000000082 -0.000000276 -0.000001435 12 6 0.000000164 -0.000001105 0.000001194 13 6 -0.000000192 0.000000387 0.000000011 14 6 -0.000000060 0.000000905 -0.000002723 15 6 0.000000226 -0.000001114 -0.000001436 16 6 0.000000124 -0.000000751 0.000000076 17 6 -0.000000350 0.000001881 0.000000634 18 6 0.000000078 -0.000001107 -0.000001651 19 6 0.000000140 -0.000000440 0.000000047 20 6 -0.000000503 0.000002196 0.000000647 21 6 0.000000397 -0.000001986 0.000003854 22 6 0.000000667 -0.000002713 -0.000001830 23 6 -0.000000115 0.000001051 0.000000219 24 6 0.000000192 -0.000000455 -0.000001406 25 6 -0.000000225 0.000000372 0.000004953 26 6 0.000000421 -0.000001234 -0.000001743 27 6 -0.000000188 0.000001082 -0.000001027 28 6 0.000000061 -0.000000573 -0.000001490 29 6 -0.000000201 0.000001700 -0.000000560 30 6 -0.000000088 0.000001004 -0.000001155 31 6 -0.000000416 0.000001513 -0.000000664 32 1 0.000000357 -0.000001256 -0.000001862 33 1 0.000000193 -0.000001362 0.000001389 34 1 0.000000366 -0.000002341 0.000000941 35 1 -0.000000297 0.000001933 -0.000002272 36 1 -0.000000169 0.000001484 -0.000002582 37 1 -0.000000020 0.000000660 -0.000003803 38 1 -0.000000302 0.000001550 0.000001722 39 1 -0.000000517 0.000002757 0.000000816 40 1 0.000000251 -0.000001364 -0.000000242 41 1 -0.000000685 0.000003344 0.000000865 42 1 0.000000354 -0.000002719 0.000003511 43 1 0.000000774 -0.000003554 -0.000002168 44 1 -0.000000394 0.000001223 0.000005818 45 1 0.000000515 -0.000002424 -0.000002127 46 1 -0.000000286 0.000001663 -0.000000627 47 1 0.000000289 -0.000001195 -0.000001772 48 1 -0.000000560 0.000002923 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005818 RMS 0.000001593 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 0.000000082 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 2.73D-12 DEPred=-1.64D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00137 0.00269 0.00296 0.00422 0.00533 Eigenvalues --- 0.00719 0.01014 0.01242 0.01521 0.01555 Eigenvalues --- 0.01836 0.01892 0.02054 0.02116 0.02146 Eigenvalues --- 0.02173 0.02183 0.02203 0.02217 0.02221 Eigenvalues --- 0.02234 0.02236 0.02256 0.02267 0.02272 Eigenvalues --- 0.02303 0.02310 0.02313 0.02363 0.02485 Eigenvalues --- 0.02530 0.02648 0.02957 0.03439 0.03916 Eigenvalues --- 0.04891 0.04976 0.05488 0.05584 0.05685 Eigenvalues --- 0.05791 0.05878 0.06475 0.06685 0.07383 Eigenvalues --- 0.07617 0.08210 0.08352 0.09355 0.12466 Eigenvalues --- 0.14346 0.14534 0.15253 0.15961 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16052 0.16076 0.16124 0.16580 0.17125 Eigenvalues --- 0.17958 0.19077 0.20208 0.21843 0.22070 Eigenvalues --- 0.22684 0.22704 0.23091 0.23875 0.24145 Eigenvalues --- 0.24204 0.24573 0.24778 0.24943 0.25022 Eigenvalues --- 0.25082 0.25803 0.26161 0.26684 0.27319 Eigenvalues --- 0.28077 0.28920 0.29536 0.30536 0.30993 Eigenvalues --- 0.32348 0.32444 0.33894 0.34572 0.34640 Eigenvalues --- 0.34699 0.34802 0.34891 0.35046 0.35189 Eigenvalues --- 0.35505 0.35532 0.35549 0.35604 0.35627 Eigenvalues --- 0.35690 0.35740 0.35782 0.36069 0.36151 Eigenvalues --- 0.36353 0.40613 0.41895 0.42143 0.42839 Eigenvalues --- 0.43217 0.43729 0.45478 0.45735 0.46373 Eigenvalues --- 0.46743 0.47144 0.47650 0.47860 0.48120 Eigenvalues --- 0.48287 0.49169 0.49458 0.50460 0.52005 Eigenvalues --- 0.52900 0.53498 0.55400 0.56531 0.61761 Eigenvalues --- 0.63705 0.65914 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.23863680D-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= 1.36576932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 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-0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.911631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742125 2.564950 2 9 0 -3.544087 -1.096319 1.742071 3 9 0 -7.012080 -1.095436 -1.396274 4 8 0 -0.865237 0.259240 -1.277724 5 7 0 -2.115844 2.041377 0.697992 6 7 0 1.541436 -1.027604 0.241453 7 7 0 -1.825174 2.732950 -0.428577 8 7 0 -3.466512 3.760652 0.715335 9 7 0 8.631441 0.989139 -1.646288 10 6 0 -1.554564 -0.222027 -0.147403 11 6 0 -0.891115 -1.573644 0.259082 12 6 0 -1.418852 0.803638 1.001160 13 6 0 -3.034127 -0.459195 -0.479890 14 6 0 -0.807407 -2.533743 -0.931446 15 6 0 0.474798 -1.398889 0.874053 16 6 0 -3.958746 -0.882450 0.470415 17 6 0 -3.520411 -0.262420 -1.771213 18 6 0 2.647320 -0.984052 1.066487 19 6 0 -5.295158 -1.103953 0.198084 20 6 0 -4.854933 -0.471503 -2.097392 21 6 0 -3.096784 2.668763 1.361312 22 6 0 2.403775 -1.338341 2.362185 23 6 0 -5.719140 -0.888630 -1.101605 24 6 0 3.943452 -0.568811 0.499216 25 6 0 -2.662843 3.751179 -0.373888 26 6 0 5.124076 -0.627895 1.248164 27 6 0 4.002209 -0.102779 -0.818191 28 6 0 6.330472 -0.227839 0.702097 29 6 0 5.204150 0.298916 -1.375134 30 6 0 6.375540 0.238927 -0.615444 31 6 0 7.623688 0.653876 -1.186117 32 1 0 -1.536256 -2.013707 1.023181 33 1 0 -0.361576 1.030380 1.145483 34 1 0 -1.832997 0.414636 1.929544 35 1 0 -0.149591 -2.126565 -1.698754 36 1 0 -1.795162 -2.698610 -1.365878 37 1 0 -0.410403 -3.497935 -0.606865 38 1 0 -1.056852 1.213237 -1.356962 39 1 0 -2.821408 0.056157 -2.533926 40 1 0 -5.975929 -1.431713 0.973077 41 1 0 -5.224442 -0.316784 -3.103680 42 1 0 -3.499160 2.303538 2.295319 43 1 0 3.089949 -1.379128 3.194268 44 1 0 -2.689013 4.508822 -1.144057 45 1 0 5.108141 -0.995850 2.267424 46 1 0 3.089251 -0.058989 -1.398342 47 1 0 7.239639 -0.278001 1.289808 48 1 0 5.240059 0.660327 -2.396331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417719 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623219 4.258279 6.295465 0.000000 5 N 5.099220 3.602099 6.180508 2.939981 0.000000 6 N 2.557090 5.302746 8.709155 3.123450 4.796120 7 N 5.967307 4.725429 6.518970 2.785996 1.353484 8 N 7.173826 4.964914 6.372718 4.795707 2.186438 9 N 9.345742 12.809122 15.783780 9.531814 11.050203 10 C 3.869028 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076582 6.358860 2.392051 3.842002 12 C 3.690747 2.945405 6.374823 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420077 2.912647 14 C 3.907780 4.086967 6.386138 2.814961 5.029791 15 C 1.746878 4.122674 7.829419 3.029064 4.310203 16 C 5.222989 1.354544 3.585072 3.732190 3.463646 17 C 6.261884 3.610971 3.609189 2.750565 3.657494 18 C 2.535244 6.229168 9.969032 4.402177 5.654798 19 C 6.521436 2.334567 2.343047 4.864206 4.500117 20 C 7.398973 4.104898 2.352476 4.138057 4.650951 21 C 5.973866 3.810629 6.091224 4.213089 1.340094 22 C 1.716314 5.984996 10.141171 5.146615 5.883790 23 C 7.483049 3.586151 1.342123 4.990891 4.980686 24 C 3.981810 7.608298 11.130764 5.192945 6.600580 25 C 7.102608 5.362099 6.591723 4.030130 2.090827 26 C 4.703769 8.694850 12.429720 6.560411 7.735900 27 C 4.972217 8.030482 11.074028 4.902475 6.657836 28 C 6.076778 9.967082 13.534385 7.478982 8.745834 29 C 6.288667 9.391235 12.295565 6.070298 7.804891 30 C 6.760816 10.282984 13.476594 7.271030 8.779381 31 C 8.190626 11.677186 14.741437 8.498586 10.016661 32 H 2.769233 2.321592 6.056536 3.303138 4.109182 33 H 3.306484 3.873905 7.430264 2.592347 2.073600 34 H 3.423000 2.290406 6.337529 3.353696 2.059857 35 H 4.374088 4.941992 6.946112 2.526159 5.194448 36 H 4.778489 3.909657 5.457776 3.101839 5.179756 37 H 3.805941 4.594044 7.069463 3.843604 5.940974 38 H 5.231927 4.596128 6.387195 0.976271 2.455629 39 H 6.478661 4.487161 4.492454 2.333644 3.858007 40 H 6.916769 2.572488 2.607779 5.834775 5.199835 41 H 8.356738 5.187732 2.591753 4.761154 5.447662 42 H 5.871839 3.444869 6.125478 4.887059 2.129259 43 H 2.452043 6.797006 11.099755 6.190837 6.710554 44 H 8.040159 6.362271 7.082388 4.626335 3.132084 45 H 4.433535 8.668744 12.662241 7.058652 7.992109 46 H 4.901231 7.412113 10.154364 3.969105 5.991591 47 H 6.775763 10.824183 14.525658 8.518795 9.656854 48 H 7.110882 9.867796 12.417638 6.219870 8.098854 6 7 8 9 10 6 N 0.000000 7 N 5.091637 0.000000 8 N 6.944890 2.249154 0.000000 9 N 7.609139 10.670731 12.634042 0.000000 10 C 3.222635 2.980634 4.501288 10.366691 0.000000 11 C 2.493145 4.460056 5.941006 10.043773 1.559572 12 C 3.562850 2.435465 3.608122 10.394796 1.545835 13 C 4.666819 3.413794 4.407111 11.812859 1.534895 14 C 3.026749 5.387651 7.028665 10.100175 2.552841 15 C 1.294509 4.904978 6.494612 8.864854 2.558649 16 C 5.506858 4.293184 4.675540 12.903336 2.568647 17 C 5.500783 3.694420 4.729792 12.216772 2.550087 18 C 1.380420 6.004543 7.746901 6.860199 4.439599 19 C 6.837157 5.211076 5.222632 14.203271 3.858652 20 C 6.833225 4.715177 5.267854 13.572739 3.841500 21 C 6.035751 2.196546 1.321441 12.223668 3.607122 22 C 2.310345 6.499829 7.948089 7.763301 4.817950 23 C 7.385057 5.360203 5.476443 14.483158 4.324182 24 C 2.458987 6.711146 8.584784 5.385874 5.546761 25 C 6.394636 1.319648 1.353654 11.696526 4.131095 26 C 3.742800 7.899293 9.661338 4.826413 6.834953 27 C 2.834352 6.492423 8.547490 4.827817 5.598384 28 C 4.877160 8.749815 10.577766 3.505767 7.930667 29 C 4.217639 7.498792 9.567343 3.506602 6.889043 30 C 5.070201 8.573610 10.537528 2.591244 7.957267 31 C 6.469863 9.704505 11.673050 1.157465 9.278278 32 H 3.325009 4.972105 6.096219 10.932759 2.140262 33 H 2.945169 2.741994 4.156927 9.416477 2.159467 34 H 4.039369 3.306868 3.916440 11.073441 2.190108 35 H 2.798516 5.294886 7.175592 9.317558 2.829824 36 H 4.063085 5.511921 6.989057 11.063100 2.770565 37 H 3.260652 6.391972 7.985932 10.147373 3.500255 38 H 3.785155 1.939522 4.073106 9.695203 1.941838 39 H 5.283150 3.548267 4.969622 11.525021 2.716205 40 H 7.563686 6.044652 5.772717 15.036517 4.718822 41 H 7.581047 5.292643 5.856678 13.993389 4.713444 42 H 6.381416 3.225869 2.149558 12.822457 4.015821 43 H 3.352698 7.361565 8.691929 7.729670 5.837564 44 H 7.104108 2.100440 2.149791 11.865627 4.966007 45 H 4.102067 8.321252 9.927636 5.627697 7.128943 46 H 2.454155 5.734714 7.876250 5.645876 4.812115 47 H 5.842129 9.705129 11.456981 3.487609 8.911045 48 H 4.846321 7.621374 9.751864 3.488862 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904733 3.076676 0.000000 15 C 1.508127 2.907437 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823993 4.481734 17 C 3.571358 3.638555 1.393810 3.636551 4.924498 18 C 3.676961 4.442281 5.911481 4.281170 2.220129 19 C 4.429438 4.394267 2.446961 4.843557 5.816898 20 C 4.741259 4.799340 2.435528 4.689854 6.172160 21 C 4.906924 2.534533 3.630161 6.128952 5.435017 22 C 3.915956 4.588348 6.198473 4.752755 2.437038 23 C 5.062661 5.077191 2.789307 5.182709 6.521384 24 C 4.943723 5.557865 7.046792 5.336517 3.586237 25 C 5.647426 3.482280 4.228042 6.576759 6.158356 26 C 6.168894 6.702254 8.340918 6.600413 4.727598 27 C 5.221933 5.789605 7.053475 5.390252 4.121435 28 C 7.359265 7.823388 9.441734 7.676912 5.974098 29 C 6.582507 7.054478 8.321382 6.660302 5.505284 30 C 7.540191 7.980279 9.436503 7.705990 6.302365 31 C 8.919211 9.304522 10.739027 9.017157 7.717822 32 H 1.092570 2.819877 2.630466 2.149937 2.108217 33 H 2.801260 1.090904 3.464564 4.149141 2.583514 34 H 2.762398 1.088455 2.830488 4.234387 3.119110 35 H 2.165341 4.181704 3.547718 1.089622 2.745672 36 H 2.173325 4.243845 2.708318 1.091592 3.443731 37 H 2.164220 4.701728 4.016715 1.092077 2.717111 38 H 3.225798 2.420651 2.734210 3.779305 3.761194 39 H 3.766056 3.875916 2.128356 3.651263 4.959481 40 H 5.136659 5.075878 3.422148 5.617411 6.451570 41 H 5.627218 5.708553 3.420823 5.398491 7.033821 42 H 5.097126 2.872669 3.943441 6.407560 5.614294 43 H 4.949952 5.468407 7.200696 5.791722 3.496113 44 H 6.495970 4.465832 5.024083 7.292692 6.998823 45 H 6.352822 6.887903 8.610009 6.898666 4.855079 46 H 4.569962 5.179259 6.204795 4.639649 3.714092 47 H 8.297605 8.730563 10.426646 8.647386 6.869667 48 H 7.045079 7.476936 8.566694 6.994270 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633682 6.827459 0.000000 19 C 1.381747 2.781373 7.990710 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761354 4.310917 6.813568 4.518775 4.991491 22 C 6.653443 7.303325 1.365162 8.000740 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908472 7.807558 1.474510 9.258994 9.174062 25 C 4.884949 4.335541 7.259128 5.552346 5.060313 26 C 9.119614 9.163916 2.508820 10.482831 10.526055 27 C 8.102172 7.584428 2.482817 9.406178 8.956633 28 C 10.312623 10.156690 3.777598 11.669485 11.532987 29 C 9.421270 8.751567 3.760970 10.708805 10.114363 30 C 10.451509 9.975820 4.268980 11.775837 11.350084 31 C 11.800728 11.197003 5.702743 13.111161 12.562359 32 H 2.730156 3.848703 4.308640 3.954463 4.809364 33 H 4.129681 4.489619 3.621827 5.458312 5.741267 34 H 2.886225 4.123271 4.772257 4.158199 5.112098 35 H 4.556619 3.852624 4.095682 5.578583 5.003837 36 H 3.369199 3.012607 5.347126 4.151972 3.854518 37 H 4.537845 4.636422 4.297602 5.499084 5.579857 38 H 4.018980 2.901429 4.941870 5.074522 4.220427 39 H 3.346727 1.082510 6.629630 3.863828 2.145742 40 H 2.150206 3.863669 8.635366 1.082354 3.406818 41 H 3.833552 2.163827 8.933094 3.395037 1.083093 42 H 3.700271 4.808458 7.077958 4.385772 5.369812 43 H 7.572989 8.342655 2.208949 8.908584 9.588879 44 H 5.769276 4.883574 7.970861 6.332185 5.513954 45 H 9.243946 9.555124 2.738253 10.607661 10.889875 46 H 7.337888 6.623296 2.669537 8.598770 7.985543 47 H 11.244581 11.186991 4.651642 12.609330 12.561418 48 H 9.757890 8.831085 4.627893 10.992473 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878574 0.000000 23 C 5.059422 8.842049 0.000000 24 C 7.796796 2.536422 9.799520 0.000000 25 C 2.090657 7.685046 5.603423 7.941522 0.000000 26 C 8.857952 3.024205 11.097961 1.399388 9.079838 27 C 7.926372 3.767810 9.757177 1.398642 7.711894 28 C 9.884231 4.405458 12.201767 2.419770 9.892929 29 C 9.055927 4.948764 10.991057 2.419813 8.649288 30 C 9.976803 5.208547 12.156850 2.794630 9.699827 31 C 11.201682 6.618676 13.431959 4.228409 10.773380 32 H 4.947232 4.215792 4.824627 5.691175 6.037791 33 H 3.195660 3.839058 6.118455 4.637709 3.873896 34 H 2.645966 4.605469 5.097888 6.031614 4.138473 35 H 6.406647 4.861297 5.736631 4.900069 6.528368 36 H 6.159584 5.777531 4.329372 6.398931 6.583061 37 H 7.008462 4.625874 5.935986 5.362764 7.594566 38 H 3.697146 5.684940 5.120545 5.623534 3.160189 39 H 4.698342 7.295140 3.367642 7.440018 4.283001 40 H 5.025346 8.494574 2.159903 9.968112 6.297080 41 H 5.777246 9.439754 2.140102 9.853662 5.528280 42 H 1.080585 6.936310 5.163074 8.177337 3.149564 43 H 7.617140 1.079287 9.813010 2.940814 8.493904 44 H 3.135119 8.509967 6.189988 8.513066 1.080679 45 H 9.031679 2.727613 11.339835 2.159959 9.481508 46 H 7.302284 4.030904 8.852350 2.142500 6.975205 47 H 10.748497 5.065560 13.191727 3.402125 10.819489 48 H 9.362513 5.889198 11.143591 3.402376 8.723503 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141408 8.073279 7.518857 8.387847 33 H 5.731736 4.917589 6.823724 6.153524 7.008280 34 H 7.067674 6.470502 8.280195 7.775328 8.595808 35 H 6.224300 4.701973 7.166622 5.886444 7.024703 36 H 7.680946 6.375564 8.741119 7.614172 8.715082 37 H 6.504516 5.571615 7.605676 6.821254 7.746821 38 H 6.955596 5.255118 7.803139 6.327436 7.532568 39 H 8.826260 7.037809 9.711303 8.112417 9.396693 40 H 11.132471 10.224380 12.368114 11.554364 12.564761 41 H 11.230635 9.507910 12.165849 10.588790 11.876856 42 H 9.167881 8.470823 10.274623 9.656000 10.499755 43 H 2.913648 4.308261 4.247043 5.307081 5.284611 44 H 9.651578 8.132989 10.353519 8.948672 10.033821 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327218 3.265164 0.000000 34 H 9.959592 2.608908 1.777350 0.000000 35 H 8.271488 3.056879 4.254518 4.738787 0.000000 36 H 9.999311 2.498745 4.718841 4.533600 1.773681 37 H 9.061991 2.475385 4.855795 4.874973 1.772259 38 H 8.700221 4.038326 2.603666 3.470055 3.477675 39 H 10.548644 4.311492 4.531880 4.585632 3.549703 40 H 13.927002 4.477937 6.132910 4.635484 6.447303 41 H 13.026652 5.789062 6.596795 6.113118 5.568055 42 H 11.771131 4.910186 3.575959 2.545160 6.840910 43 H 6.623871 5.149572 4.681482 5.390039 5.915653 44 H 11.009731 6.969157 4.770589 5.190582 7.126340 45 H 4.580014 6.836094 5.939879 7.091053 6.682278 46 H 4.595033 5.574945 4.423345 5.960510 3.854247 47 H 2.673218 8.949866 7.714348 9.121499 8.182263 48 H 2.673265 8.047482 6.637748 8.294678 6.107513 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814114 0.000000 39 H 3.163267 4.707237 2.416142 0.000000 40 H 4.955254 6.143336 6.051624 4.946092 0.000000 41 H 4.522500 6.287192 4.770828 2.497654 4.292754 42 H 6.428798 7.184719 4.526895 5.369513 4.672773 43 H 6.811775 5.584839 6.680570 8.355621 9.334163 44 H 7.266034 8.341990 3.683769 4.666421 7.111682 45 H 7.984727 6.706437 7.484876 9.329385 11.167896 46 H 5.552130 4.969946 4.337101 6.019859 9.470242 47 H 9.723150 8.514017 8.835211 10.768346 13.269612 48 H 7.863754 7.240239 6.406019 8.085246 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484361 7.601743 0.000000 44 H 5.792667 4.165204 9.321235 0.000000 45 H 11.664997 9.218045 2.253672 10.135839 0.000000 46 H 8.490708 7.914027 4.778581 7.370068 4.288527 47 H 13.215807 11.090410 4.696741 11.287848 2.452412 48 H 10.533796 10.054137 6.327492 8.902207 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746815 0.0627176 0.0596012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997778180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3336 1372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3058 1658. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000552 -0.000002881 -0.000002214 2 9 0.000000417 -0.000002138 -0.000000395 3 9 -0.000000115 0.000001312 0.000000418 4 8 -0.000000156 0.000001362 0.000000521 5 7 0.000000056 -0.000001026 0.000003093 6 7 0.000000238 -0.000000267 -0.000001409 7 7 0.000000027 0.000000551 0.000003386 8 7 0.000000181 -0.000001267 0.000005054 9 7 -0.000000361 0.000002156 -0.000000713 10 6 -0.000000033 0.000000178 0.000000176 11 6 0.000000187 -0.000000594 -0.000001511 12 6 0.000000145 -0.000001140 0.000001395 13 6 -0.000000073 0.000000462 0.000000004 14 6 -0.000000106 0.000000931 -0.000002759 15 6 0.000000130 -0.000000980 -0.000001281 16 6 -0.000000148 -0.000000816 0.000000132 17 6 -0.000000410 0.000001886 0.000000530 18 6 0.000000049 -0.000001181 -0.000001678 19 6 0.000000364 -0.000000430 0.000000198 20 6 -0.000000501 0.000002150 0.000000689 21 6 0.000000034 -0.000001610 0.000003969 22 6 0.000000683 -0.000002598 -0.000001844 23 6 -0.000000360 0.000001073 -0.000000003 24 6 0.000000242 -0.000000448 -0.000001349 25 6 -0.000000465 0.000000475 0.000005087 26 6 0.000000429 -0.000001205 -0.000001675 27 6 -0.000000150 0.000001158 -0.000001182 28 6 0.000000096 -0.000000693 -0.000001357 29 6 -0.000000360 0.000001718 -0.000000580 30 6 -0.000000120 0.000000960 -0.000001252 31 6 -0.000000403 0.000001638 -0.000000588 32 1 0.000000345 -0.000001229 -0.000001890 33 1 0.000000196 -0.000001329 0.000001322 34 1 0.000000383 -0.000002283 0.000000970 35 1 -0.000000300 0.000001937 -0.000002265 36 1 -0.000000179 0.000001495 -0.000002592 37 1 -0.000000051 0.000000685 -0.000003790 38 1 -0.000000346 0.000001534 0.000001696 39 1 -0.000000512 0.000002753 0.000000806 40 1 0.000000227 -0.000001376 -0.000000261 41 1 -0.000000681 0.000003317 0.000000851 42 1 0.000000422 -0.000002736 0.000003477 43 1 0.000000792 -0.000003588 -0.000002167 44 1 -0.000000386 0.000001132 0.000005804 45 1 0.000000523 -0.000002441 -0.000002151 46 1 -0.000000256 0.000001709 -0.000000582 47 1 0.000000313 -0.000001248 -0.000001776 48 1 -0.000000559 0.000002933 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005804 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000068 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= -1.82D-11 DEPred=-2.91D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00136 0.00260 0.00310 0.00363 0.00536 Eigenvalues --- 0.00735 0.01016 0.01275 0.01533 0.01572 Eigenvalues --- 0.01835 0.01879 0.02062 0.02117 0.02146 Eigenvalues --- 0.02173 0.02185 0.02200 0.02216 0.02222 Eigenvalues --- 0.02233 0.02237 0.02255 0.02270 0.02276 Eigenvalues --- 0.02301 0.02306 0.02313 0.02357 0.02496 Eigenvalues --- 0.02534 0.02644 0.02952 0.03251 0.03910 Eigenvalues --- 0.04934 0.05028 0.05508 0.05594 0.05687 Eigenvalues --- 0.05876 0.05900 0.06656 0.06755 0.07398 Eigenvalues --- 0.07626 0.08205 0.08493 0.09350 0.12530 Eigenvalues --- 0.14492 0.15072 0.15297 0.15970 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16062 0.16073 0.16143 0.16622 0.17200 Eigenvalues --- 0.17883 0.19161 0.20563 0.21671 0.22062 Eigenvalues --- 0.22639 0.22827 0.23146 0.23935 0.24113 Eigenvalues --- 0.24232 0.24582 0.24828 0.24955 0.25043 Eigenvalues --- 0.25105 0.25820 0.26187 0.26736 0.27324 Eigenvalues --- 0.27738 0.29032 0.29522 0.30801 0.31411 Eigenvalues --- 0.32427 0.32638 0.34095 0.34571 0.34678 Eigenvalues --- 0.34701 0.34797 0.34929 0.35023 0.35247 Eigenvalues --- 0.35501 0.35528 0.35545 0.35623 0.35631 Eigenvalues --- 0.35694 0.35742 0.35784 0.36041 0.36208 Eigenvalues --- 0.36432 0.40551 0.42041 0.42476 0.42882 Eigenvalues --- 0.43224 0.43886 0.45449 0.45761 0.46427 Eigenvalues --- 0.46773 0.47139 0.47720 0.47903 0.48112 Eigenvalues --- 0.48475 0.49276 0.49584 0.50527 0.52370 Eigenvalues --- 0.52815 0.53564 0.55526 0.56579 0.61765 Eigenvalues --- 0.63470 0.66554 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.51845293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35743323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81382 -0.00000 0.00000 -0.00001 -0.00001 -2.81383 D6 -0.73247 0.00000 0.00000 -0.00001 -0.00001 -0.73248 D7 1.38825 0.00000 0.00000 -0.00001 -0.00001 1.38825 D8 3.11540 -0.00000 0.00000 -0.00001 -0.00001 3.11539 D9 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00000 -0.00000 -0.97965 D11 1.10999 0.00000 0.00000 -0.00000 -0.00000 1.10998 D12 -3.11383 0.00000 0.00000 -0.00000 -0.00000 -3.11383 D13 2.12970 -0.00000 0.00000 -0.00002 -0.00002 2.12968 D14 -2.06385 -0.00000 0.00000 -0.00002 -0.00002 -2.06387 D15 -0.00448 -0.00000 0.00000 -0.00002 -0.00002 -0.00450 D16 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11646 0.00000 0.00000 0.00001 0.00001 -3.11645 D19 0.03060 0.00000 0.00000 0.00001 0.00001 0.03062 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11998 0.00000 0.00000 0.00001 0.00001 -3.11997 D22 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D24 0.00461 0.00000 0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 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0.00000 0.00001 0.00001 1.14137 D48 -3.09426 -0.00000 0.00000 0.00001 0.00001 -3.09425 D49 0.05213 -0.00000 0.00000 0.00001 0.00001 0.05214 D50 1.13064 0.00000 0.00000 0.00001 0.00001 1.13064 D51 -2.00616 0.00000 0.00000 0.00001 0.00001 -2.00616 D52 -0.98713 -0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00001 0.00001 2.15926 D54 1.12534 0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97770 0.00000 0.00000 0.00000 0.00000 -0.97770 D56 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 -0.00000 0.00000 0.00000 0.00000 -1.07384 D58 3.10631 -0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 -0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 -0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06140 -0.00000 0.00000 0.00000 0.00000 1.06140 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02769 D63 1.94441 0.00000 0.00000 -0.00000 -0.00000 1.94440 D64 -1.22739 -0.00000 0.00000 -0.00001 -0.00001 -1.22740 D65 -2.15641 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.316529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742096 2.564962 2 9 0 -3.544093 -1.096300 1.742073 3 9 0 -7.012067 -1.095455 -1.396292 4 8 0 -0.865231 0.259253 -1.277715 5 7 0 -2.115861 2.041384 0.697997 6 7 0 1.541440 -1.027596 0.241459 7 7 0 -1.825197 2.732960 -0.428572 8 7 0 -3.466560 3.760634 0.715327 9 7 0 8.631453 0.989104 -1.646302 10 6 0 -1.554562 -0.222016 -0.147396 11 6 0 -0.891111 -1.573631 0.259093 12 6 0 -1.418857 0.803652 1.001166 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807401 -2.533732 -0.931433 15 6 0 0.474802 -1.398872 0.874064 16 6 0 -3.958746 -0.882441 0.470413 17 6 0 -3.520400 -0.262427 -1.771217 18 6 0 2.647326 -0.984044 1.066491 19 6 0 -5.295155 -1.103952 0.198076 20 6 0 -4.854919 -0.471518 -2.097402 21 6 0 -3.096818 2.668753 1.361309 22 6 0 2.403782 -1.338321 2.362192 23 6 0 -5.719130 -0.888641 -1.101617 24 6 0 3.943460 -0.568813 0.499215 25 6 0 -2.662884 3.751174 -0.373890 26 6 0 5.124092 -0.627943 1.248147 27 6 0 4.002209 -0.102744 -0.818179 28 6 0 6.330489 -0.227895 0.702077 29 6 0 5.204151 0.298943 -1.375126 30 6 0 6.375549 0.238909 -0.615451 31 6 0 7.623699 0.653850 -1.186127 32 1 0 -1.536252 -2.013692 1.023193 33 1 0 -0.361583 1.030403 1.145486 34 1 0 -1.832998 0.414648 1.929551 35 1 0 -0.149585 -2.126557 -1.698741 36 1 0 -1.795156 -2.698601 -1.365864 37 1 0 -0.410397 -3.497924 -0.606849 38 1 0 -1.056856 1.213248 -1.356957 39 1 0 -2.821394 0.056147 -2.533929 40 1 0 -5.975929 -1.431708 0.973067 41 1 0 -5.224423 -0.316809 -3.103694 42 1 0 -3.499193 2.303522 2.295314 43 1 0 3.089958 -1.379103 3.194274 44 1 0 -2.689063 4.508814 -1.144061 45 1 0 5.108160 -0.995930 2.267395 46 1 0 3.089245 -0.058920 -1.398319 47 1 0 7.239662 -0.278094 1.289775 48 1 0 5.240055 0.660384 -2.396312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623214 4.258279 6.295465 0.000000 5 N 5.099219 3.602083 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709152 3.123449 4.796135 7 N 5.967307 4.725413 6.518962 2.786001 1.353484 8 N 7.173826 4.964879 6.372688 4.795707 2.186438 9 N 9.345741 12.809133 15.783777 9.531818 11.050239 10 C 3.869027 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690745 2.945400 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086970 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029062 4.310208 16 C 5.222995 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229180 9.969032 4.402175 5.654817 19 C 6.521442 2.334567 2.343047 4.864207 4.500108 20 C 7.398974 4.104898 2.352476 4.138057 4.650953 21 C 5.973865 3.810598 6.091206 4.213088 1.340094 22 C 1.716314 5.985009 10.141174 5.146611 5.883802 23 C 7.483053 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608310 11.130762 5.192945 6.600606 25 C 7.102609 5.362073 6.591700 4.030133 2.090827 26 C 4.703768 8.694869 12.429722 6.560418 7.735948 27 C 4.972217 8.030487 11.074023 4.902468 6.657842 28 C 6.076777 9.967100 13.534386 7.478989 8.745883 29 C 6.288667 9.391240 12.295559 6.070294 7.804903 30 C 6.760815 10.282996 13.476592 7.271033 8.779414 31 C 8.190625 11.677197 14.741434 8.498590 10.016696 32 H 2.769236 2.321599 6.056535 3.303139 4.109178 33 H 3.306487 3.873906 7.430265 2.592342 2.073600 34 H 3.422994 2.290406 6.337540 3.353696 2.059856 35 H 4.374089 4.941995 6.946100 2.526163 5.194451 36 H 4.778493 3.909658 5.457762 3.101843 5.179752 37 H 3.805946 4.594048 7.069451 3.843607 5.940973 38 H 5.231926 4.596123 6.387190 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333645 3.858016 40 H 6.916778 2.572489 2.607779 5.834775 5.199823 41 H 8.356736 5.187732 2.591753 4.761155 5.447667 42 H 5.871836 3.444834 6.125462 4.887057 2.129260 43 H 2.452044 6.797021 11.099759 6.190833 6.710565 44 H 8.040161 6.362244 7.082359 4.626338 3.132084 45 H 4.433534 8.668767 12.662244 7.058661 7.992170 46 H 4.901231 7.412111 10.154355 3.969089 5.991573 47 H 6.775763 10.824204 14.525661 8.518805 9.656914 48 H 7.110881 9.867798 12.417629 6.219863 8.098853 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944909 2.249154 0.000000 9 N 7.609139 10.670774 12.634104 0.000000 10 C 3.222639 2.980635 4.501281 10.366699 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562862 2.435465 3.608121 10.394817 1.545835 13 C 4.666820 3.413789 4.407092 11.812863 1.534895 14 C 3.026744 5.387655 7.028655 10.100167 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506862 4.293172 4.675509 12.903343 2.568647 17 C 5.500779 3.694421 4.729780 12.216769 2.550087 18 C 1.380420 6.004564 7.746928 6.860199 4.439603 19 C 6.837159 5.211064 5.222596 14.203275 3.858652 20 C 6.833220 4.715176 5.267836 13.572735 3.841501 21 C 6.035768 2.196547 1.321441 12.223718 3.607116 22 C 2.310345 6.499842 7.948108 7.763299 4.817952 23 C 7.385055 5.360195 5.476414 14.483157 4.324182 24 C 2.458987 6.711176 8.584824 5.385873 5.546767 25 C 6.394657 1.319648 1.353654 11.696586 4.131091 26 C 3.742798 7.899346 9.661408 4.826412 6.834964 27 C 2.834355 6.492432 8.547506 4.827817 5.598383 28 C 4.877159 8.749870 10.577840 3.505767 7.930679 29 C 4.217642 7.498809 9.567368 3.506602 6.889044 30 C 5.070201 8.573649 10.537582 2.591244 7.957274 31 C 6.469863 9.704546 11.673109 1.157465 9.278285 32 H 3.325009 4.972104 6.096205 10.932759 2.140261 33 H 2.945187 2.741992 4.156932 9.416501 2.159467 34 H 4.039376 3.306868 3.916438 11.073457 2.190109 35 H 2.798510 5.294894 7.175588 9.317549 2.829825 36 H 4.063080 5.511921 6.989040 11.063092 2.770564 37 H 3.260646 6.391976 7.985922 10.147361 3.500255 38 H 3.785163 1.939529 4.073109 9.695220 1.941837 39 H 5.283143 3.548276 4.969621 11.525016 2.716206 40 H 7.563690 6.044637 5.772676 15.036524 4.718822 41 H 7.581040 5.292646 5.856666 13.993380 4.713444 42 H 6.381430 3.225870 2.149558 12.822504 4.015814 43 H 3.352698 7.361577 8.691951 7.729667 5.837566 44 H 7.104130 2.100440 2.149791 11.865694 4.966003 45 H 4.102062 8.321316 9.927722 5.627697 7.128958 46 H 2.454161 5.734696 7.876235 5.645876 4.812105 47 H 5.842128 9.705196 11.457073 3.487609 8.911060 48 H 4.846325 7.621375 9.751872 3.488861 7.211317 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823991 4.481738 17 C 3.571354 3.638559 1.393810 3.636540 4.924495 18 C 3.676961 4.442294 5.911483 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843552 5.816901 20 C 4.741254 4.799344 2.435528 4.689841 6.172156 21 C 4.906917 2.534533 3.630147 6.128943 5.435020 22 C 3.915957 4.588356 6.198477 4.752754 2.437039 23 C 5.062658 5.077194 2.789307 5.182699 6.521383 24 C 4.943722 5.557882 7.046795 5.336510 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158363 26 C 6.168891 6.702286 8.340927 6.600395 4.727596 27 C 5.221935 5.789606 7.053472 5.390258 4.121437 28 C 7.359262 7.823420 9.441742 7.676895 5.974097 29 C 6.582509 7.054483 8.321381 6.660306 5.505286 30 C 7.540191 7.980298 9.436507 7.705982 6.302365 31 C 8.919210 9.304543 10.739031 9.017150 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149145 2.583522 34 H 2.762397 1.088455 2.830495 4.234387 3.119110 35 H 2.165341 4.181707 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766051 3.875922 2.128357 3.651251 4.959475 40 H 5.136660 5.075877 3.422148 5.617407 6.451574 41 H 5.627213 5.708558 3.420823 5.398476 7.033816 42 H 5.097117 2.872669 3.943427 6.407548 5.614295 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024067 7.292690 6.998830 45 H 6.352816 6.887945 8.610020 6.898638 4.855075 46 H 4.569967 5.179242 6.204786 4.639670 3.714096 47 H 8.297602 8.730603 10.426657 8.647363 6.869665 48 H 7.045083 7.476932 8.566689 6.994282 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827456 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310911 6.813592 4.518749 4.991483 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807556 1.474510 9.258998 9.174058 25 C 4.884925 4.335533 7.259154 5.552318 5.060300 26 C 9.119626 9.163918 2.508819 10.482840 10.526054 27 C 8.102173 7.584420 2.482817 9.406177 8.956625 28 C 10.312635 10.156691 3.777598 11.669493 11.532986 29 C 9.421272 8.751560 3.760970 10.708805 10.114355 30 C 10.451516 9.975818 4.268980 11.775841 11.350079 31 C 11.800734 11.197000 5.702742 13.111165 12.562355 32 H 2.730159 3.848701 4.308640 3.954465 4.809362 33 H 4.129682 4.489620 3.621847 5.458313 5.741268 34 H 2.886231 4.123280 4.772265 4.158207 5.112108 35 H 4.556617 3.852612 4.095675 5.578577 5.003823 36 H 3.369195 3.012594 5.347121 4.151964 3.854503 37 H 4.537843 4.636412 4.297595 5.499078 5.579844 38 H 4.018975 2.901426 4.941878 5.074517 4.220424 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700245 4.808453 7.077980 4.385746 5.369804 43 H 7.572999 8.342655 2.208949 8.908592 9.588879 44 H 5.769251 4.883563 7.970889 6.332155 5.513937 45 H 9.243961 9.555128 2.738251 10.607672 10.889877 46 H 7.337883 6.623283 2.669538 8.598763 7.985531 47 H 11.244595 11.186994 4.651642 12.609341 12.561420 48 H 9.757887 8.831076 4.627893 10.992469 10.162630 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059404 8.842052 0.000000 24 C 7.796829 2.536421 9.799520 0.000000 25 C 2.090657 7.685064 5.603401 7.941560 0.000000 26 C 8.858011 3.024205 11.097964 1.399388 9.079904 27 C 7.926383 3.767809 9.757172 1.398642 7.711910 28 C 9.884294 4.405457 12.201771 2.419770 9.893000 29 C 9.055946 4.948762 10.991052 2.419813 8.649313 30 C 9.976846 5.208546 12.156850 2.794630 9.699879 31 C 11.201729 6.618674 13.431958 4.228409 10.773437 32 H 4.947219 4.215793 4.824627 5.691175 6.037783 33 H 3.195665 3.839072 6.118456 4.637731 3.873898 34 H 2.645964 4.605473 5.097899 6.031626 4.138473 35 H 6.406643 4.861294 5.736621 4.900061 6.528370 36 H 6.159569 5.777530 4.329360 6.398924 6.583051 37 H 7.008452 4.625872 5.935975 5.362754 7.594563 38 H 3.697149 5.684944 5.120541 5.623546 3.160193 39 H 4.698345 7.295135 3.367642 7.440012 4.283003 40 H 5.025315 8.494584 2.159903 9.968119 6.297049 41 H 5.777242 9.439751 2.140102 9.853655 5.528272 42 H 1.080585 6.936325 5.163058 8.177369 3.149565 43 H 7.617158 1.079287 9.813015 2.940813 8.493923 44 H 3.135119 8.509986 6.189962 8.513108 1.080679 45 H 9.031753 2.727614 11.339840 2.159958 9.481589 46 H 7.302268 4.030902 8.852341 2.142500 6.975189 47 H 10.748574 5.065560 13.191733 3.402125 10.819575 48 H 9.362517 5.889196 11.143584 3.402376 8.723510 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731778 4.917590 6.823764 6.153529 7.008304 34 H 7.067701 6.470499 8.280221 7.775329 8.595823 35 H 6.224280 4.701979 7.166603 5.886448 7.024694 36 H 7.680929 6.375569 8.741103 7.614175 8.715074 37 H 6.504488 5.571625 7.605650 6.821260 7.746809 38 H 6.955621 5.255117 7.803164 6.327439 7.532584 39 H 8.826257 7.037798 9.711301 8.112407 9.396687 40 H 11.132483 10.224381 12.368125 11.554365 12.564767 41 H 11.230631 9.507899 12.165844 10.588779 11.876848 42 H 9.167938 8.470832 10.274683 9.656017 10.499796 43 H 2.913650 4.308257 4.247042 5.307077 5.284608 44 H 9.651649 8.133006 10.353596 8.948700 10.033879 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327241 3.265167 0.000000 34 H 9.959607 2.608904 1.777350 0.000000 35 H 8.271480 3.056879 4.254523 4.738788 0.000000 36 H 9.999303 2.498745 4.718844 4.533599 1.773681 37 H 9.061980 2.475385 4.855801 4.874971 1.772259 38 H 8.700237 4.038326 2.603663 3.470057 3.477679 39 H 10.548639 4.311489 4.531880 4.585641 3.549689 40 H 13.927008 4.477941 6.132911 4.635491 6.447299 41 H 13.026644 5.789059 6.596796 6.113129 5.568038 42 H 11.771175 4.910170 3.575966 2.545159 6.840902 43 H 6.623868 5.149574 4.681494 5.390042 5.915651 44 H 11.009794 6.969150 4.770590 5.190582 7.126343 45 H 4.580014 6.836088 5.939933 7.091089 6.682249 46 H 4.595033 5.574951 4.423323 5.960492 3.854270 47 H 2.673218 8.949862 7.714397 9.121533 8.182238 48 H 2.673265 8.047487 6.637741 8.294671 6.107526 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163254 4.707225 2.416141 0.000000 40 H 4.955248 6.143332 6.051619 4.946092 0.000000 41 H 4.522483 6.287175 4.770825 2.497654 4.292754 42 H 6.428780 7.184705 4.526897 5.369515 4.672741 43 H 6.811775 5.584838 6.680573 8.355617 9.334176 44 H 7.266024 8.341989 3.683773 4.666422 7.111648 45 H 7.984701 6.706394 7.484906 9.329384 11.167911 46 H 5.552148 4.969977 4.337081 6.019843 9.470238 47 H 9.723128 8.513982 8.835242 10.768346 13.269627 48 H 7.863765 7.240256 6.406013 8.085234 11.896549 41 42 43 44 45 41 H 0.000000 42 H 6.244344 0.000000 43 H 10.484359 7.601761 0.000000 44 H 5.792655 4.165204 9.321255 0.000000 45 H 11.664994 9.218118 2.253679 10.135923 0.000000 46 H 8.490694 7.914011 4.778576 7.370054 4.288527 47 H 13.215804 11.090485 4.696742 11.287942 2.452413 48 H 10.533784 10.054140 6.327486 8.902217 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996473786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1526 840. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000548 -0.000003006 -0.000002189 2 9 0.000000388 -0.000002111 -0.000000522 3 9 -0.000000316 0.000001312 0.000000366 4 8 -0.000000322 0.000001403 0.000000531 5 7 0.000000112 -0.000000948 0.000002710 6 7 0.000000162 -0.000000232 -0.000001300 7 7 -0.000000360 0.000000362 0.000003694 8 7 0.000000003 -0.000000653 0.000005053 9 7 -0.000000579 0.000002140 -0.000000553 10 6 -0.000000014 0.000000060 0.000000322 11 6 0.000000083 -0.000000229 -0.000001415 12 6 0.000000152 -0.000001148 0.000001219 13 6 -0.000000132 0.000000425 0.000000031 14 6 -0.000000047 0.000000914 -0.000002705 15 6 0.000000362 -0.000001034 -0.000001558 16 6 0.000000180 -0.000000777 0.000000226 17 6 -0.000000344 0.000001907 0.000000625 18 6 0.000000049 -0.000001140 -0.000001788 19 6 0.000000101 -0.000000448 -0.000000009 20 6 -0.000000526 0.000002181 0.000000641 21 6 0.000000391 -0.000001944 0.000003883 22 6 0.000000670 -0.000002613 -0.000001835 23 6 -0.000000105 0.000001047 0.000000225 24 6 0.000000210 -0.000000426 -0.000001346 25 6 -0.000000159 0.000000161 0.000005010 26 6 0.000000271 -0.000001233 -0.000001750 27 6 -0.000000275 0.000001009 -0.000000872 28 6 0.000000038 -0.000000640 -0.000001197 29 6 -0.000000438 0.000001679 -0.000000775 30 6 -0.000000254 0.000000915 -0.000001029 31 6 0.000000232 0.000001773 -0.000001016 32 1 0.000000331 -0.000001246 -0.000001867 33 1 0.000000184 -0.000001354 0.000001388 34 1 0.000000374 -0.000002368 0.000000958 35 1 -0.000000295 0.000001926 -0.000002277 36 1 -0.000000182 0.000001480 -0.000002588 37 1 -0.000000015 0.000000656 -0.000003808 38 1 -0.000000297 0.000001555 0.000001724 39 1 -0.000000522 0.000002772 0.000000804 40 1 0.000000256 -0.000001378 -0.000000244 41 1 -0.000000673 0.000003342 0.000000866 42 1 0.000000336 -0.000002758 0.000003592 43 1 0.000000754 -0.000003549 -0.000002158 44 1 -0.000000414 0.000001212 0.000005841 45 1 0.000000523 -0.000002345 -0.000002139 46 1 -0.000000265 0.000001613 -0.000000652 47 1 0.000000336 -0.000001139 -0.000001761 48 1 -0.000000511 0.000002873 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000113 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= 1.73D-11 DEPred=-1.32D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00279 0.00355 0.00444 0.00537 Eigenvalues --- 0.00694 0.01020 0.01303 0.01526 0.01571 Eigenvalues --- 0.01837 0.01925 0.02059 0.02117 0.02145 Eigenvalues --- 0.02173 0.02185 0.02200 0.02216 0.02223 Eigenvalues --- 0.02235 0.02237 0.02262 0.02270 0.02279 Eigenvalues --- 0.02302 0.02309 0.02313 0.02360 0.02500 Eigenvalues --- 0.02532 0.02794 0.02956 0.03562 0.03917 Eigenvalues --- 0.04954 0.05029 0.05516 0.05601 0.05681 Eigenvalues --- 0.05848 0.05986 0.06660 0.06714 0.07430 Eigenvalues --- 0.07661 0.08242 0.08494 0.09355 0.12648 Eigenvalues --- 0.14121 0.15178 0.15369 0.15973 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16051 0.16075 0.16145 0.16635 0.17091 Eigenvalues --- 0.18180 0.19169 0.20338 0.21883 0.22157 Eigenvalues --- 0.22694 0.22803 0.23256 0.24084 0.24184 Eigenvalues --- 0.24457 0.24631 0.24845 0.24982 0.25076 Eigenvalues --- 0.25093 0.25813 0.26269 0.26693 0.27386 Eigenvalues --- 0.27931 0.29012 0.29531 0.30696 0.31695 Eigenvalues --- 0.32157 0.32593 0.34163 0.34570 0.34697 Eigenvalues --- 0.34769 0.34811 0.34946 0.35055 0.35167 Eigenvalues --- 0.35510 0.35520 0.35582 0.35627 0.35660 Eigenvalues --- 0.35681 0.35732 0.35775 0.36061 0.36211 Eigenvalues --- 0.36460 0.40481 0.42132 0.42423 0.42949 Eigenvalues --- 0.43292 0.43548 0.45327 0.46061 0.46469 Eigenvalues --- 0.46872 0.47161 0.47752 0.47978 0.48135 Eigenvalues --- 0.48762 0.49215 0.49370 0.50489 0.52376 Eigenvalues --- 0.53003 0.53650 0.55866 0.56609 0.61755 Eigenvalues --- 0.63343 0.67470 1.30463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.62938143D-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: 0.11519 0.88481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 0.00000 -0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 -0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 0.00000 2.07790 A40 2.04407 0.00000 -0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 -0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 -0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 -0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 -0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 -0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 -0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 0.00000 -0.00000 2.08649 A65 2.07457 0.00000 -0.00000 0.00000 -0.00000 2.07457 A66 1.99941 0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 -0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A73 2.07467 0.00000 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3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.219590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742109 2.564954 2 9 0 -3.544090 -1.096308 1.742071 3 9 0 -7.012072 -1.095445 -1.396286 4 8 0 -0.865233 0.259252 -1.277719 5 7 0 -2.115857 2.041381 0.697999 6 7 0 1.541439 -1.027598 0.241455 7 7 0 -1.825194 2.732957 -0.428569 8 7 0 -3.466547 3.760639 0.715339 9 7 0 8.631452 0.989111 -1.646297 10 6 0 -1.554563 -0.222018 -0.147400 11 6 0 -0.891112 -1.573634 0.259086 12 6 0 -1.418856 0.803646 1.001165 13 6 0 -3.034125 -0.459190 -0.479891 14 6 0 -0.807402 -2.533733 -0.931442 15 6 0 0.474801 -1.398878 0.874058 16 6 0 -3.958745 -0.882444 0.470413 17 6 0 -3.520404 -0.262421 -1.771216 18 6 0 2.647325 -0.984047 1.066488 19 6 0 -5.295155 -1.103952 0.198078 20 6 0 -4.854925 -0.471509 -2.097399 21 6 0 -3.096808 2.668754 1.361317 22 6 0 2.403780 -1.338330 2.362187 23 6 0 -5.719134 -0.888634 -1.101613 24 6 0 3.943458 -0.568812 0.499214 25 6 0 -2.662876 3.751176 -0.373882 26 6 0 5.124084 -0.627907 1.248160 27 6 0 4.002215 -0.102776 -0.818191 28 6 0 6.330481 -0.227858 0.702091 29 6 0 5.204157 0.298912 -1.375136 30 6 0 6.375548 0.238912 -0.615448 31 6 0 7.623698 0.653855 -1.186123 32 1 0 -1.536253 -2.013698 1.023185 33 1 0 -0.361582 1.030395 1.145486 34 1 0 -1.832998 0.414640 1.929549 35 1 0 -0.149584 -2.126557 -1.698748 36 1 0 -1.795157 -2.698598 -1.365876 37 1 0 -0.410402 -3.497927 -0.606860 38 1 0 -1.056855 1.213248 -1.356958 39 1 0 -2.821400 0.056154 -2.533928 40 1 0 -5.975929 -1.431710 0.973069 41 1 0 -5.224431 -0.316795 -3.103689 42 1 0 -3.499181 2.303524 2.295323 43 1 0 3.089956 -1.379117 3.194269 44 1 0 -2.689053 4.508818 -1.144051 45 1 0 5.108148 -0.995867 2.267418 46 1 0 3.089256 -0.058978 -1.398340 47 1 0 7.239649 -0.278029 1.289799 48 1 0 5.240066 0.660327 -2.396332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623216 4.258279 6.295466 0.000000 5 N 5.099220 3.602086 6.180504 2.939984 0.000000 6 N 2.557090 5.302752 8.709154 3.123451 4.796132 7 N 5.967309 4.725416 6.518961 2.786000 1.353484 8 N 7.173826 4.964888 6.372696 4.795708 2.186438 9 N 9.345742 12.809130 15.783780 9.531819 11.050233 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358858 2.392052 3.842002 12 C 3.690746 2.945401 6.374824 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912644 14 C 3.907782 4.086970 6.386132 2.814963 5.029791 15 C 1.746878 4.122679 7.829419 3.029064 4.310207 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261884 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229175 9.969032 4.402177 5.654812 19 C 6.521439 2.334567 2.343047 4.864207 4.500108 20 C 7.398974 4.104898 2.352476 4.138058 4.650952 21 C 5.973865 3.810606 6.091212 4.213090 1.340094 22 C 1.716314 5.985004 10.141173 5.146614 5.883799 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608306 11.130764 5.192947 6.600600 25 C 7.102610 5.362079 6.591704 4.030133 2.090827 26 C 4.703768 8.694859 12.429721 6.560414 7.735924 27 C 4.972218 8.030489 11.074028 4.902477 6.657856 28 C 6.076777 9.967091 13.534386 7.478986 8.745861 29 C 6.288667 9.391242 12.295565 6.070301 7.804914 30 C 6.760815 10.282992 13.476595 7.271034 8.779408 31 C 8.190625 11.677194 14.741437 8.498591 10.016690 32 H 2.769234 2.321597 6.056536 3.303139 4.109179 33 H 3.306487 3.873904 7.430264 2.592344 2.073600 34 H 3.422996 2.290404 6.337535 3.353696 2.059856 35 H 4.374086 4.941996 6.946109 2.526164 5.194452 36 H 4.778492 3.909659 5.457767 3.101839 5.179751 37 H 3.805945 4.594045 7.069453 3.843607 5.940973 38 H 5.231927 4.596125 6.387192 0.976271 2.455634 39 H 6.478659 4.487161 4.492454 2.333644 3.858013 40 H 6.916775 2.572489 2.607779 5.834776 5.199825 41 H 8.356737 5.187733 2.591753 4.761155 5.447665 42 H 5.871836 3.444846 6.125469 4.887060 2.129260 43 H 2.452044 6.797016 11.099758 6.190836 6.710563 44 H 8.040162 6.362250 7.082364 4.626338 3.132084 45 H 4.433534 8.668754 12.662242 7.058654 7.992133 46 H 4.901232 7.412119 10.154363 3.969106 5.991606 47 H 6.775762 10.824193 14.525659 8.518799 9.656883 48 H 7.110882 9.867803 12.417637 6.219874 8.098876 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944904 2.249154 0.000000 9 N 7.609139 10.670768 12.634091 0.000000 10 C 3.222638 2.980634 4.501284 10.366698 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562859 2.435465 3.608121 10.394813 1.545835 13 C 4.666821 3.413789 4.407098 11.812864 1.534895 14 C 3.026746 5.387654 7.028659 10.100169 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293174 4.675518 12.903342 2.568647 17 C 5.500782 3.694419 4.729785 12.216773 2.550087 18 C 1.380419 6.004560 7.746920 6.860199 4.439602 19 C 6.837159 5.211064 5.222606 14.203275 3.858652 20 C 6.833224 4.715174 5.267842 13.572739 3.841501 21 C 6.035763 2.196547 1.321441 12.223707 3.607119 22 C 2.310345 6.499840 7.948102 7.763300 4.817952 23 C 7.385057 5.360194 5.476422 14.483159 4.324182 24 C 2.458987 6.711171 8.584814 5.385873 5.546766 25 C 6.394653 1.319648 1.353654 11.696575 4.131092 26 C 3.742799 7.899322 9.661375 4.826413 6.834958 27 C 2.834353 6.492448 8.547519 4.827817 5.598389 28 C 4.877160 8.749848 10.577808 3.505768 7.930674 29 C 4.217640 7.498822 9.567378 3.506602 6.889049 30 C 5.070201 8.573643 10.537570 2.591244 7.957273 31 C 6.469863 9.704540 11.673096 1.157465 9.278285 32 H 3.325009 4.972104 6.096209 10.932759 2.140261 33 H 2.945182 2.741994 4.156929 9.416497 2.159467 34 H 4.039373 3.306868 3.916439 11.073454 2.190108 35 H 2.798510 5.294894 7.175593 9.317549 2.829826 36 H 4.063081 5.511918 6.989044 11.063092 2.770562 37 H 3.260652 6.391975 7.985925 10.147367 3.500255 38 H 3.785161 1.939527 4.073110 9.695217 1.941838 39 H 5.283146 3.548272 4.969623 11.525021 2.716205 40 H 7.563689 6.044638 5.772687 15.036523 4.718822 41 H 7.581044 5.292643 5.856671 13.993387 4.713444 42 H 6.381426 3.225870 2.149558 12.822492 4.015818 43 H 3.352698 7.361577 8.691945 7.729668 5.837566 44 H 7.104125 2.100440 2.149791 11.865683 4.966004 45 H 4.102065 8.321280 9.927672 5.627697 7.128948 46 H 2.454157 5.734734 7.876272 5.645876 4.812119 47 H 5.842129 9.705164 11.457027 3.487610 8.911052 48 H 4.846323 7.621403 9.751899 3.488861 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823992 4.481737 17 C 3.571356 3.638558 1.393810 3.636545 4.924497 18 C 3.676961 4.442290 5.911483 4.281167 2.220129 19 C 4.429438 4.394266 2.446961 4.843554 5.816900 20 C 4.741257 4.799342 2.435528 4.689846 6.172158 21 C 4.906920 2.534533 3.630152 6.128947 5.435019 22 C 3.915957 4.588354 6.198476 4.752755 2.437039 23 C 5.062660 5.077192 2.789307 5.182703 6.521384 24 C 4.943723 5.557878 7.046796 5.336513 3.586238 25 C 5.647424 3.482279 4.228031 6.576758 6.158362 26 C 6.168893 6.702269 8.340923 6.600406 4.727598 27 C 5.221934 5.789617 7.053478 5.390250 4.121436 28 C 7.359264 7.823405 9.441739 7.676905 5.974098 29 C 6.582508 7.054492 8.321386 6.660299 5.505285 30 C 7.540191 7.980295 9.436508 7.705985 6.302365 31 C 8.919211 9.304539 10.739032 9.017152 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583520 34 H 2.762396 1.088455 2.830492 4.234386 3.119110 35 H 2.165341 4.181707 3.547718 1.089622 2.745670 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717114 38 H 3.225799 2.420653 2.734208 3.779306 3.761196 39 H 3.766052 3.875920 2.128356 3.651255 4.959478 40 H 5.136660 5.075877 3.422148 5.617409 6.451573 41 H 5.627216 5.708556 3.420823 5.398482 7.033819 42 H 5.097121 2.872669 3.943435 6.407554 5.614295 43 H 4.949953 5.468413 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024071 7.292691 6.998829 45 H 6.352820 6.887918 8.610013 6.898657 4.855077 46 H 4.569964 5.179268 6.204797 4.639650 3.714094 47 H 8.297604 8.730581 10.426651 8.647378 6.869666 48 H 7.045081 7.476949 8.566697 6.994269 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827458 0.000000 19 C 1.381747 2.781373 7.990713 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761336 4.310914 6.813584 4.518757 4.991487 22 C 6.653448 7.303325 1.365162 8.000744 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908478 7.807558 1.474511 9.258998 9.174062 25 C 4.884931 4.335535 7.259148 5.552324 5.060302 26 C 9.119620 9.163917 2.508820 10.482835 10.526055 27 C 8.102177 7.584427 2.482817 9.406181 8.956632 28 C 10.312630 10.156691 3.777598 11.669490 11.532988 29 C 9.421275 8.751567 3.760971 10.708809 10.114362 30 C 10.451515 9.975821 4.268980 11.775841 11.350084 31 C 11.800734 11.197004 5.702742 13.111166 12.562360 32 H 2.730158 3.848702 4.308639 3.954465 4.809363 33 H 4.129681 4.489620 3.621842 5.458312 5.741267 34 H 2.886228 4.123277 4.772262 4.158203 5.112104 35 H 4.556621 3.852620 4.095675 5.578582 5.003833 36 H 3.369197 3.012596 5.347123 4.151968 3.854507 37 H 4.537842 4.636414 4.297601 5.499078 5.579847 38 H 4.018977 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700255 4.808458 7.077972 4.385756 5.369810 43 H 7.572996 8.342656 2.208949 8.908589 9.588880 44 H 5.769256 4.883565 7.970883 6.332161 5.513939 45 H 9.243952 9.555125 2.738252 10.607665 10.889875 46 H 7.337892 6.623294 2.669538 8.598771 7.985541 47 H 11.244588 11.186993 4.651642 12.609335 12.561420 48 H 9.757894 8.831086 4.627893 10.992476 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059410 8.842051 0.000000 24 C 7.796820 2.536422 9.799521 0.000000 25 C 2.090658 7.685060 5.603405 7.941552 0.000000 26 C 8.857981 3.024204 11.097963 1.399388 9.079875 27 C 7.926396 3.767810 9.757178 1.398642 7.711925 28 C 9.884265 4.405456 12.201770 2.419770 9.892972 29 C 9.055955 4.948763 10.991058 2.419813 8.649325 30 C 9.976836 5.208546 12.156852 2.794630 9.699869 31 C 11.201719 6.618674 13.431961 4.228409 10.773427 32 H 4.947223 4.215793 4.824627 5.691175 6.037785 33 H 3.195663 3.839069 6.118455 4.637726 3.873897 34 H 2.645965 4.605471 5.097894 6.031623 4.138473 35 H 6.406647 4.861293 5.736629 4.900061 6.528373 36 H 6.159573 5.777531 4.329364 6.398926 6.583052 37 H 7.008455 4.625875 5.935977 5.362762 7.594565 38 H 3.697150 5.684943 5.120542 5.623543 3.160193 39 H 4.698346 7.295138 3.367642 7.440016 4.283003 40 H 5.025324 8.494580 2.159903 9.968118 6.297056 41 H 5.777245 9.439753 2.140102 9.853660 5.528273 42 H 1.080585 6.936319 5.163065 8.177359 3.149565 43 H 7.617152 1.079287 9.813013 2.940813 8.493920 44 H 3.135119 8.509982 6.189966 8.513099 1.080679 45 H 9.031708 2.727612 11.339836 2.159959 9.481544 46 H 7.302301 4.030904 8.852350 2.142500 6.975228 47 H 10.748534 5.065559 13.191730 3.402125 10.819535 48 H 9.362540 5.889198 11.143592 3.402376 8.723539 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518858 8.387847 33 H 5.731757 4.917604 6.823745 6.153539 7.008299 34 H 7.067686 6.470510 8.280207 7.775337 8.595820 35 H 6.224290 4.701968 7.166612 5.886439 7.024695 36 H 7.680940 6.375560 8.741112 7.614167 8.715075 37 H 6.504509 5.571615 7.605669 6.821254 7.746817 38 H 6.955608 5.255128 7.803153 6.327448 7.532581 39 H 8.826258 7.037807 9.711302 8.112415 9.396692 40 H 11.132477 10.224384 12.368121 11.554369 12.564767 41 H 11.230634 9.507907 12.165848 10.588788 11.876855 42 H 9.167908 8.470843 10.274655 9.656025 10.499785 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651618 8.133022 10.353566 8.948713 10.033869 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327237 3.265166 0.000000 34 H 9.959605 2.608904 1.777350 0.000000 35 H 8.271480 3.056879 4.254522 4.738787 0.000000 36 H 9.999304 2.498747 4.718842 4.533598 1.773681 37 H 9.061987 2.475383 4.855801 4.874970 1.772259 38 H 8.700235 4.038326 2.603664 3.470057 3.477680 39 H 10.548644 4.311490 4.531880 4.585638 3.549698 40 H 13.927008 4.477940 6.132910 4.635487 6.447303 41 H 13.026651 5.789061 6.596795 6.113125 5.568049 42 H 11.771164 4.910176 3.575963 2.545160 6.840908 43 H 6.623869 5.149573 4.681493 5.390042 5.915649 44 H 11.009784 6.969152 4.770590 5.190582 7.126345 45 H 4.580013 6.836092 5.939900 7.091064 6.682266 46 H 4.595033 5.574948 4.423355 5.960515 3.854245 47 H 2.673218 8.949865 7.714371 9.121513 8.182251 48 H 2.673265 8.047484 6.637762 8.294687 6.107509 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814116 0.000000 39 H 3.163254 4.707228 2.416142 0.000000 40 H 4.955252 6.143331 6.051621 4.946092 0.000000 41 H 4.522488 6.287180 4.770827 2.497655 4.292754 42 H 6.428787 7.184710 4.526899 5.369518 4.672752 43 H 6.811775 5.584840 6.680573 8.355619 9.334171 44 H 7.266023 8.341990 3.683773 4.666421 7.111654 45 H 7.984719 6.706428 7.484887 9.329383 11.167903 46 H 5.552129 4.969951 4.337108 6.019856 9.470245 47 H 9.723142 8.514009 8.835225 10.768346 13.269620 48 H 7.863751 7.240240 6.406031 8.085245 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484361 7.601754 0.000000 44 H 5.792656 4.165204 9.321253 0.000000 45 H 11.664995 9.218073 2.253671 10.135878 0.000000 46 H 8.490705 7.914042 4.778580 7.370094 4.288527 47 H 13.215806 11.090445 4.696739 11.287899 2.452413 48 H 10.533794 10.054161 6.327490 8.902248 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995011955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1314 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000666 -0.000002881 -0.000001992 2 9 0.000000425 -0.000002156 -0.000000326 3 9 -0.000000265 0.000001305 0.000000356 4 8 -0.000000313 0.000001431 0.000000639 5 7 0.000000058 -0.000000917 0.000002980 6 7 0.000000124 -0.000000239 -0.000001477 7 7 -0.000000150 0.000000342 0.000003614 8 7 -0.000000027 -0.000001008 0.000005186 9 7 -0.000000395 0.000002184 -0.000000605 10 6 -0.000000041 0.000000073 0.000000140 11 6 0.000000109 -0.000000332 -0.000001553 12 6 0.000000212 -0.000001253 0.000001309 13 6 -0.000000093 0.000000409 0.000000328 14 6 -0.000000099 0.000001062 -0.000002577 15 6 0.000000167 -0.000001050 -0.000001629 16 6 0.000000147 -0.000000671 -0.000000222 17 6 -0.000000355 0.000001869 0.000000589 18 6 0.000000358 -0.000001110 -0.000001528 19 6 0.000000061 -0.000000454 -0.000000047 20 6 -0.000000399 0.000002199 0.000000595 21 6 0.000000206 -0.000001600 0.000003701 22 6 0.000000511 -0.000002664 -0.000002007 23 6 -0.000000210 0.000000989 0.000000400 24 6 0.000000082 -0.000000439 -0.000001444 25 6 -0.000000280 0.000000349 0.000005003 26 6 0.000000224 -0.000001280 -0.000001737 27 6 -0.000000164 0.000001036 -0.000000757 28 6 0.000000211 -0.000000578 -0.000001573 29 6 -0.000000326 0.000001767 -0.000000720 30 6 -0.000000178 0.000000905 -0.000000918 31 6 -0.000000203 0.000001632 -0.000000886 32 1 0.000000288 -0.000001272 -0.000001870 33 1 0.000000239 -0.000001351 0.000001369 34 1 0.000000421 -0.000002293 0.000000967 35 1 -0.000000280 0.000001904 -0.000002314 36 1 -0.000000186 0.000001464 -0.000002597 37 1 0.000000025 0.000000645 -0.000003822 38 1 -0.000000348 0.000001444 0.000001727 39 1 -0.000000560 0.000002779 0.000000766 40 1 0.000000269 -0.000001360 -0.000000256 41 1 -0.000000649 0.000003329 0.000000871 42 1 0.000000437 -0.000002800 0.000003451 43 1 0.000000717 -0.000003558 -0.000002145 44 1 -0.000000413 0.000001181 0.000005851 45 1 0.000000533 -0.000002430 -0.000002145 46 1 -0.000000314 0.000001710 -0.000000640 47 1 0.000000288 -0.000001234 -0.000001798 48 1 -0.000000528 0.000002925 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001591 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 0.000000030 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= 4.09D-12 DEPred=-4.22D-11 R=-9.70D-02 Trust test=-9.70D-02 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00146 0.00274 0.00318 0.00355 0.00528 Eigenvalues --- 0.00730 0.01011 0.01241 0.01529 0.01574 Eigenvalues --- 0.01837 0.01897 0.02056 0.02118 0.02145 Eigenvalues --- 0.02173 0.02184 0.02201 0.02216 0.02222 Eigenvalues --- 0.02233 0.02237 0.02259 0.02269 0.02280 Eigenvalues --- 0.02301 0.02306 0.02313 0.02358 0.02496 Eigenvalues --- 0.02533 0.02722 0.02952 0.03277 0.03904 Eigenvalues --- 0.04918 0.05030 0.05509 0.05590 0.05688 Eigenvalues --- 0.05877 0.05921 0.06687 0.06786 0.07397 Eigenvalues --- 0.07634 0.08083 0.08572 0.09362 0.12509 Eigenvalues --- 0.14468 0.14980 0.15430 0.15971 0.15996 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16009 Eigenvalues --- 0.16072 0.16081 0.16135 0.16651 0.17176 Eigenvalues --- 0.17910 0.19177 0.20366 0.21928 0.22203 Eigenvalues --- 0.22760 0.22855 0.23183 0.23955 0.24144 Eigenvalues --- 0.24192 0.24608 0.24827 0.24976 0.25051 Eigenvalues --- 0.25142 0.25845 0.26175 0.26803 0.27523 Eigenvalues --- 0.27827 0.28970 0.29535 0.30364 0.31855 Eigenvalues --- 0.32195 0.32526 0.34103 0.34570 0.34691 Eigenvalues --- 0.34799 0.34810 0.34943 0.35081 0.35222 Eigenvalues --- 0.35504 0.35532 0.35551 0.35615 0.35629 Eigenvalues --- 0.35706 0.35764 0.35793 0.36002 0.36189 Eigenvalues --- 0.36530 0.40463 0.42139 0.42340 0.42826 Eigenvalues --- 0.43258 0.44220 0.45542 0.46166 0.46469 Eigenvalues --- 0.46789 0.47176 0.47771 0.47908 0.48137 Eigenvalues --- 0.48856 0.49274 0.49774 0.50619 0.52381 Eigenvalues --- 0.52892 0.53545 0.55547 0.56591 0.61518 Eigenvalues --- 0.63433 0.66920 1.29907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.44736622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84770 0.15230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 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0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.097093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742096 2.564957 2 9 0 -3.544091 -1.096309 1.742069 3 9 0 -7.012069 -1.095452 -1.396293 4 8 0 -0.865233 0.259258 -1.277715 5 7 0 -2.115863 2.041382 0.698003 6 7 0 1.541441 -1.027596 0.241455 7 7 0 -1.825201 2.732961 -0.428564 8 7 0 -3.466559 3.760635 0.715343 9 7 0 8.631458 0.989093 -1.646303 10 6 0 -1.554563 -0.222015 -0.147397 11 6 0 -0.891110 -1.573630 0.259087 12 6 0 -1.418859 0.803649 1.001168 13 6 0 -3.034124 -0.459189 -0.479891 14 6 0 -0.807399 -2.533728 -0.931442 15 6 0 0.474802 -1.398872 0.874059 16 6 0 -3.958746 -0.882445 0.470411 17 6 0 -3.520402 -0.262420 -1.771217 18 6 0 2.647326 -0.984042 1.066489 19 6 0 -5.295155 -1.103956 0.198073 20 6 0 -4.854921 -0.471511 -2.097402 21 6 0 -3.096817 2.668750 1.361320 22 6 0 2.403780 -1.338319 2.362190 23 6 0 -5.719131 -0.888639 -1.101618 24 6 0 3.943460 -0.568812 0.499214 25 6 0 -2.662886 3.751176 -0.373877 26 6 0 5.124086 -0.627910 1.248158 27 6 0 4.002217 -0.102776 -0.818192 28 6 0 6.330484 -0.227865 0.702088 29 6 0 5.204160 0.298907 -1.375138 30 6 0 6.375552 0.238904 -0.615452 31 6 0 7.623703 0.653841 -1.186129 32 1 0 -1.536251 -2.013695 1.023186 33 1 0 -0.361586 1.030400 1.145490 34 1 0 -1.833000 0.414641 1.929552 35 1 0 -0.149583 -2.126550 -1.698748 36 1 0 -1.795154 -2.698596 -1.365874 37 1 0 -0.410395 -3.497921 -0.606860 38 1 0 -1.056858 1.213253 -1.356954 39 1 0 -2.821397 0.056158 -2.533927 40 1 0 -5.975928 -1.431716 0.973064 41 1 0 -5.224426 -0.316797 -3.103692 42 1 0 -3.499191 2.303518 2.295325 43 1 0 3.089955 -1.379103 3.194272 44 1 0 -2.689066 4.508819 -1.144045 45 1 0 5.108150 -0.995869 2.267417 46 1 0 3.089258 -0.058976 -1.398340 47 1 0 7.239653 -0.278040 1.289795 48 1 0 5.240070 0.660321 -2.396334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099214 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302755 8.709153 3.123452 4.796137 7 N 5.967303 4.725414 6.518960 2.786001 1.353484 8 N 7.173820 4.964884 6.372693 4.795708 2.186438 9 N 9.345742 12.809136 15.783781 9.531823 11.050248 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690741 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086970 6.386129 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029062 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229178 9.969033 4.402176 5.654816 19 C 6.521440 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973859 3.810603 6.091210 4.213090 1.340094 22 C 1.716314 5.985006 10.141173 5.146611 5.883798 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608309 11.130764 5.192948 6.600608 25 C 7.102604 5.362076 6.591701 4.030133 2.090827 26 C 4.703768 8.694863 12.429721 6.560415 7.735933 27 C 4.972217 8.030493 11.074028 4.902479 6.657865 28 C 6.076777 9.967096 13.534387 7.478988 8.745873 29 C 6.288667 9.391246 12.295565 6.070304 7.804926 30 C 6.760815 10.282997 13.476595 7.271037 8.779421 31 C 8.190625 11.677200 14.741438 8.498595 10.016704 32 H 2.769235 2.321598 6.056536 3.303139 4.109178 33 H 3.306482 3.873905 7.430265 2.592343 2.073600 34 H 3.422990 2.290405 6.337537 3.353696 2.059856 35 H 4.374090 4.941995 6.946104 2.526164 5.194452 36 H 4.778494 3.909657 5.457765 3.101842 5.179752 37 H 3.805949 4.594046 7.069452 3.843607 5.940973 38 H 5.231923 4.596124 6.387191 0.976271 2.455634 39 H 6.478657 4.487161 4.492454 2.333645 3.858013 40 H 6.916775 2.572489 2.607779 5.834775 5.199824 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871830 3.444841 6.125467 4.887059 2.129260 43 H 2.452044 6.797017 11.099758 6.190833 6.710560 44 H 8.040156 6.362247 7.082361 4.626338 3.132084 45 H 4.433534 8.668758 12.662242 7.058655 7.992141 46 H 4.901232 7.412122 10.154363 3.969108 5.991614 47 H 6.775763 10.824198 14.525660 8.518801 9.656895 48 H 7.110882 9.867807 12.417637 6.219878 8.098889 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670786 12.634114 0.000000 10 C 3.222640 2.980634 4.501283 10.366703 0.000000 11 C 2.493145 4.460058 5.941001 10.043773 1.559572 12 C 3.562864 2.435466 3.608121 10.394824 1.545835 13 C 4.666822 3.413788 4.407096 11.812867 1.534895 14 C 3.026743 5.387654 7.028658 10.100164 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506863 4.293172 4.675514 12.903346 2.568647 17 C 5.500781 3.694419 4.729783 12.216775 2.550087 18 C 1.380420 6.004564 7.746925 6.860199 4.439603 19 C 6.837160 5.211063 5.222602 14.203278 3.858652 20 C 6.833223 4.715174 5.267840 13.572740 3.841501 21 C 6.035769 2.196546 1.321441 12.223726 3.607118 22 C 2.310345 6.499839 7.948102 7.763300 4.817951 23 C 7.385057 5.360194 5.476419 14.483161 4.324182 24 C 2.458987 6.711179 8.584824 5.385873 5.546768 25 C 6.394659 1.319648 1.353654 11.696597 4.131092 26 C 3.742799 7.899332 9.661388 4.826413 6.834961 27 C 2.834354 6.492458 8.547531 4.827817 5.598392 28 C 4.877159 8.749861 10.577824 3.505768 7.930677 29 C 4.217640 7.498835 9.567394 3.506602 6.889053 30 C 5.070201 8.573657 10.537588 2.591244 7.957277 31 C 6.469863 9.704556 11.673117 1.157465 9.278289 32 H 3.325009 4.972103 6.096207 10.932758 2.140261 33 H 2.945189 2.741993 4.156930 9.416509 2.159467 34 H 4.039378 3.306868 3.916438 11.073464 2.190109 35 H 2.798509 5.294894 7.175591 9.317546 2.829826 36 H 4.063080 5.511920 6.989043 11.063088 2.770564 37 H 3.260646 6.391975 7.985924 10.147356 3.500255 38 H 3.785165 1.939528 4.073110 9.695227 1.941837 39 H 5.283146 3.548272 4.969622 11.525022 2.716206 40 H 7.563690 6.044637 5.772682 15.036527 4.718822 41 H 7.581043 5.292643 5.856669 13.993386 4.713444 42 H 6.381431 3.225870 2.149558 12.822510 4.015817 43 H 3.352698 7.361574 8.691943 7.729669 5.837565 44 H 7.104132 2.100440 2.149791 11.865706 4.966004 45 H 4.102065 8.321288 9.927683 5.627697 7.128950 46 H 2.454157 5.734743 7.876282 5.645876 4.812121 47 H 5.842129 9.705177 11.457044 3.487609 8.911055 48 H 4.846323 7.621417 9.751916 3.488861 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823991 4.481738 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442293 5.911484 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741256 4.799343 2.435528 4.689844 6.172158 21 C 4.906919 2.534533 3.630150 6.128946 5.435020 22 C 3.915956 4.588353 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182701 6.521384 24 C 4.943723 5.557884 7.046797 5.336510 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168893 6.702276 8.340924 6.600403 4.727597 27 C 5.221934 5.789624 7.053480 5.390247 4.121436 28 C 7.359264 7.823413 9.441741 7.676901 5.974098 29 C 6.582508 7.054500 8.321388 6.660295 5.505285 30 C 7.540191 7.980304 9.436510 7.705980 6.302365 31 C 8.919211 9.304549 10.739035 9.017147 7.717823 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181708 3.547716 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766052 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075877 3.422148 5.617407 6.451574 41 H 5.627215 5.708557 3.420823 5.398480 7.033818 42 H 5.097119 2.872669 3.943432 6.407551 5.614295 43 H 4.949953 5.468411 7.200699 5.791722 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998830 45 H 6.352820 6.887924 8.610015 6.898654 4.855077 46 H 4.569964 5.179274 6.204799 4.639648 3.714094 47 H 8.297604 8.730589 10.426654 8.647374 6.869666 48 H 7.045081 7.476958 8.566699 6.994265 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827458 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310913 6.813589 4.518754 4.991485 22 C 6.653449 7.303324 1.365162 8.000745 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807558 1.474510 9.258999 9.174061 25 C 4.884928 4.335533 7.259153 5.552321 5.060300 26 C 9.119622 9.163917 2.508820 10.482837 10.526055 27 C 8.102179 7.584427 2.482817 9.406183 8.956631 28 C 10.312633 10.156692 3.777598 11.669492 11.532988 29 C 9.421278 8.751568 3.760971 10.708810 10.114362 30 C 10.451518 9.975822 4.268980 11.775844 11.350084 31 C 11.800737 11.197005 5.702742 13.111168 12.562360 32 H 2.730159 3.848702 4.308639 3.954465 4.809363 33 H 4.129681 4.489619 3.621846 5.458313 5.741267 34 H 2.886229 4.123278 4.772265 4.158205 5.112106 35 H 4.556618 3.852616 4.095676 5.578579 5.003828 36 H 3.369195 3.012596 5.347122 4.151965 3.854506 37 H 4.537843 4.636414 4.297597 5.499078 5.579846 38 H 4.018976 2.901427 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700252 4.808456 7.077977 4.385753 5.369808 43 H 7.572996 8.342654 2.208949 8.908590 9.588879 44 H 5.769254 4.883563 7.970888 6.332158 5.513937 45 H 9.243954 9.555125 2.738252 10.607667 10.889875 46 H 7.337893 6.623294 2.669538 8.598772 7.985540 47 H 11.244591 11.186993 4.651642 12.609338 12.561420 48 H 9.757897 8.831086 4.627893 10.992478 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059408 8.842051 0.000000 24 C 7.796829 2.536422 9.799522 0.000000 25 C 2.090657 7.685059 5.603403 7.941561 0.000000 26 C 8.857992 3.024204 11.097963 1.399388 9.079886 27 C 7.926406 3.767810 9.757178 1.398642 7.711937 28 C 9.884279 4.405457 12.201771 2.419770 9.892987 29 C 9.055969 4.948763 10.991058 2.419813 8.649341 30 C 9.976851 5.208546 12.156853 2.794630 9.699886 31 C 11.201736 6.618675 13.431962 4.228409 10.773446 32 H 4.947221 4.215793 4.824628 5.691174 6.037784 33 H 3.195664 3.839067 6.118456 4.637733 3.873898 34 H 2.645965 4.605470 5.097896 6.031628 4.138473 35 H 6.406646 4.861295 5.736624 4.900060 6.528372 36 H 6.159572 5.777531 4.329362 6.398924 6.583053 37 H 7.008454 4.625875 5.935976 5.362755 7.594564 38 H 3.697150 5.684942 5.120541 5.623548 3.160193 39 H 4.698345 7.295136 3.367642 7.440015 4.283002 40 H 5.025321 8.494581 2.159903 9.968120 6.297052 41 H 5.777244 9.439752 2.140102 9.853659 5.528271 42 H 1.080585 6.936318 5.163063 8.177368 3.149564 43 H 7.617151 1.079287 9.813013 2.940813 8.493918 44 H 3.135119 8.509982 6.189964 8.513109 1.080679 45 H 9.031718 2.727612 11.339837 2.159959 9.481554 46 H 7.302310 4.030903 8.852350 2.142500 6.975238 47 H 10.748549 5.065559 13.191731 3.402125 10.819551 48 H 9.362555 5.889198 11.143592 3.402376 8.723556 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073278 7.518858 8.387846 33 H 5.731765 4.917612 6.823755 6.153549 7.008310 34 H 7.067691 6.470516 8.280215 7.775345 8.595828 35 H 6.224288 4.701966 7.166609 5.886436 7.024692 36 H 7.680937 6.375559 8.741108 7.614165 8.715072 37 H 6.504501 5.571608 7.605660 6.821245 7.746807 38 H 6.955613 5.255134 7.803159 6.327456 7.532589 39 H 8.826258 7.037806 9.711303 8.112415 9.396692 40 H 11.132480 10.224386 12.368124 11.554371 12.564769 41 H 11.230632 9.507905 12.165847 10.588786 11.876853 42 H 9.167919 8.470853 10.274668 9.656038 10.499800 43 H 2.913647 4.308260 4.247041 5.307079 5.284609 44 H 9.651630 8.133035 10.353582 8.948730 10.033887 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327249 3.265166 0.000000 34 H 9.959614 2.608903 1.777350 0.000000 35 H 8.271476 3.056879 4.254523 4.738788 0.000000 36 H 9.999300 2.498746 4.718843 4.533598 1.773681 37 H 9.061976 2.475384 4.855801 4.874970 1.772259 38 H 8.700244 4.038326 2.603663 3.470057 3.477680 39 H 10.548644 4.311490 4.531880 4.585639 3.549694 40 H 13.927011 4.477940 6.132911 4.635489 6.447300 41 H 13.026650 5.789061 6.596795 6.113127 5.568044 42 H 11.771181 4.910173 3.575964 2.545159 6.840906 43 H 6.623869 5.149573 4.681490 5.390039 5.915652 44 H 11.009805 6.969151 4.770590 5.190582 7.126345 45 H 4.580014 6.836091 5.939907 7.091069 6.682264 46 H 4.595034 5.574948 4.423362 5.960520 3.854244 47 H 2.673218 8.949864 7.714381 9.121520 8.182249 48 H 2.673265 8.047484 6.637772 8.294695 6.107506 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163256 4.707228 2.416141 0.000000 40 H 4.955249 6.143331 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770826 2.497654 4.292754 42 H 6.428784 7.184708 4.526898 5.369517 4.672749 43 H 6.811776 5.584841 6.680571 8.355617 9.334173 44 H 7.266025 8.341990 3.683773 4.666420 7.111651 45 H 7.984716 6.706420 7.484891 9.329383 11.167905 46 H 5.552128 4.969945 4.337113 6.019855 9.470247 47 H 9.723138 8.513999 8.835232 10.768346 13.269623 48 H 7.863749 7.240231 6.406039 8.085245 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484359 7.601753 0.000000 44 H 5.792654 4.165204 9.321250 0.000000 45 H 11.664994 9.218082 2.253673 10.135888 0.000000 46 H 8.490703 7.914050 4.778580 7.370104 4.288527 47 H 13.215805 11.090460 4.696740 11.287916 2.452413 48 H 10.533793 10.054175 6.327490 8.902266 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994101671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2308 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3058 1658. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000665 -0.000002959 -0.000002126 2 9 0.000000438 -0.000002157 -0.000000311 3 9 -0.000000269 0.000001322 0.000000375 4 8 -0.000000303 0.000001373 0.000000554 5 7 -0.000000140 -0.000000978 0.000003205 6 7 0.000000238 -0.000000094 -0.000001487 7 7 -0.000000049 0.000000334 0.000003351 8 7 0.000000200 -0.000001124 0.000005198 9 7 -0.000000456 0.000002224 -0.000000604 10 6 0.000000000 0.000000076 0.000000148 11 6 0.000000083 -0.000000314 -0.000001525 12 6 0.000000211 -0.000001258 0.000001282 13 6 -0.000000133 0.000000394 0.000000237 14 6 -0.000000103 0.000001005 -0.000002644 15 6 0.000000081 -0.000001078 -0.000001437 16 6 0.000000040 -0.000000696 -0.000000206 17 6 -0.000000332 0.000001844 0.000000610 18 6 0.000000302 -0.000001171 -0.000001530 19 6 0.000000162 -0.000000428 0.000000041 20 6 -0.000000459 0.000002188 0.000000612 21 6 0.000000200 -0.000001575 0.000003761 22 6 0.000000551 -0.000002671 -0.000001962 23 6 -0.000000193 0.000001035 0.000000314 24 6 0.000000124 -0.000000446 -0.000001456 25 6 -0.000000440 0.000000492 0.000005072 26 6 0.000000261 -0.000001265 -0.000001741 27 6 -0.000000173 0.000001028 -0.000000836 28 6 0.000000143 -0.000000605 -0.000001407 29 6 -0.000000383 0.000001742 -0.000000711 30 6 -0.000000214 0.000000931 -0.000001006 31 6 -0.000000093 0.000001642 -0.000000876 32 1 0.000000314 -0.000001259 -0.000001871 33 1 0.000000233 -0.000001334 0.000001370 34 1 0.000000397 -0.000002296 0.000000971 35 1 -0.000000280 0.000001915 -0.000002297 36 1 -0.000000181 0.000001481 -0.000002597 37 1 -0.000000005 0.000000653 -0.000003806 38 1 -0.000000317 0.000001479 0.000001729 39 1 -0.000000534 0.000002752 0.000000774 40 1 0.000000261 -0.000001352 -0.000000256 41 1 -0.000000666 0.000003329 0.000000860 42 1 0.000000447 -0.000002754 0.000003435 43 1 0.000000732 -0.000003567 -0.000002173 44 1 -0.000000389 0.000001154 0.000005824 45 1 0.000000534 -0.000002416 -0.000002144 46 1 -0.000000286 0.000001678 -0.000000645 47 1 0.000000310 -0.000001198 -0.000001780 48 1 -0.000000526 0.000002920 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005824 RMS 0.000001592 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 0.000000060 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -3.64D-12 DEPred=-2.10D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00278 0.00322 0.00406 0.00545 Eigenvalues --- 0.00769 0.01019 0.01280 0.01540 0.01564 Eigenvalues --- 0.01843 0.01893 0.02055 0.02117 0.02148 Eigenvalues --- 0.02173 0.02185 0.02204 0.02220 0.02223 Eigenvalues --- 0.02234 0.02238 0.02259 0.02270 0.02277 Eigenvalues --- 0.02302 0.02309 0.02313 0.02360 0.02500 Eigenvalues --- 0.02533 0.02707 0.02949 0.03570 0.03924 Eigenvalues --- 0.04953 0.05019 0.05506 0.05593 0.05687 Eigenvalues --- 0.05870 0.05907 0.06587 0.06724 0.07412 Eigenvalues --- 0.07627 0.08240 0.08402 0.09347 0.12522 Eigenvalues --- 0.14401 0.15035 0.15358 0.15979 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16067 0.16077 0.16155 0.16624 0.17125 Eigenvalues --- 0.18046 0.19143 0.20499 0.21891 0.22122 Eigenvalues --- 0.22750 0.22802 0.23190 0.23996 0.24174 Eigenvalues --- 0.24247 0.24608 0.24828 0.24980 0.25059 Eigenvalues --- 0.25102 0.25790 0.26222 0.26717 0.27351 Eigenvalues --- 0.28127 0.28999 0.29540 0.30703 0.31745 Eigenvalues --- 0.32278 0.32542 0.34052 0.34571 0.34688 Eigenvalues --- 0.34768 0.34815 0.34953 0.35082 0.35205 Eigenvalues --- 0.35511 0.35540 0.35562 0.35626 0.35639 Eigenvalues --- 0.35701 0.35742 0.35782 0.36057 0.36186 Eigenvalues --- 0.36448 0.40369 0.42115 0.42515 0.42896 Eigenvalues --- 0.43237 0.43861 0.45321 0.46209 0.46450 Eigenvalues --- 0.46794 0.47173 0.47750 0.47885 0.48165 Eigenvalues --- 0.48705 0.49298 0.49539 0.50487 0.52655 Eigenvalues --- 0.52928 0.53473 0.55459 0.56550 0.61777 Eigenvalues --- 0.63416 0.66788 1.30110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.18204068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20409598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 -0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38825 -0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 0.00000 0.00000 0.00001 0.00001 3.11539 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00001 0.00001 -0.97965 D11 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0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 0.00000 0.00000 0.00001 0.00001 -0.91214 D31 1.25637 0.00000 0.00000 0.00001 0.00001 1.25638 D32 -2.97869 0.00000 0.00000 0.00001 0.00001 -2.97868 D33 -2.98154 0.00000 0.00000 0.00001 0.00001 -2.98153 D34 -0.81302 0.00000 0.00000 0.00001 0.00001 -0.81301 D35 1.23510 0.00000 0.00000 0.00001 0.00001 1.23512 D36 1.18126 0.00000 0.00000 0.00001 0.00001 1.18127 D37 -2.93341 0.00000 0.00000 0.00001 0.00001 -2.93340 D38 -0.88528 0.00000 0.00000 0.00001 0.00001 -0.88527 D39 1.16857 0.00000 0.00000 -0.00000 -0.00000 1.16856 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 -0.00000 -0.00000 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03990 0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 0.00000 0.00000 -0.00000 -0.00000 1.14136 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00000 0.00000 1.12535 D55 -0.97769 -0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06678 -0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07383 0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06141 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02768 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94440 0.00000 0.00000 0.00001 0.00001 1.94441 D64 -1.22740 0.00000 0.00000 0.00001 0.00001 -1.22739 D65 -2.15641 0.00000 0.00000 0.00001 0.00001 -2.15641 D66 0.95497 0.00000 0.00000 0.00001 0.00001 0.95498 D67 -0.09380 0.00000 0.00000 0.00001 0.00001 -0.09379 D68 3.01759 0.00000 0.00000 0.00001 0.00001 3.01760 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00723 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03204 -0.00000 0.00000 -0.00004 -0.00004 -3.03208 D90 0.11024 -0.00000 0.00000 -0.00004 -0.00004 0.11020 D91 0.11477 -0.00000 0.00000 -0.00004 -0.00004 0.11473 D92 -3.02614 0.00000 0.00000 -0.00004 -0.00004 -3.02618 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000029 0.000004 NO Predicted change in Energy=-1.709992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748001 -1.742134 2.564939 2 9 0 -3.544081 -1.096308 1.742075 3 9 0 -7.012086 -1.095430 -1.396256 4 8 0 -0.865241 0.259241 -1.277734 5 7 0 -2.115841 2.041376 0.697992 6 7 0 1.541436 -1.027603 0.241448 7 7 0 -1.825186 2.732949 -0.428581 8 7 0 -3.466513 3.760648 0.715348 9 7 0 8.631448 0.989140 -1.646273 10 6 0 -1.554564 -0.222026 -0.147410 11 6 0 -0.891114 -1.573645 0.259070 12 6 0 -1.418844 0.803638 1.001153 13 6 0 -3.034129 -0.459192 -0.479890 14 6 0 -0.807404 -2.533737 -0.931464 15 6 0 0.474797 -1.398892 0.874044 16 6 0 -3.958745 -0.882442 0.470420 17 6 0 -3.520416 -0.262422 -1.771212 18 6 0 2.647319 -0.984056 1.066484 19 6 0 -5.295158 -1.103944 0.198095 20 6 0 -4.854940 -0.471504 -2.097385 21 6 0 -3.096776 2.668760 1.361322 22 6 0 2.403772 -1.338351 2.362180 23 6 0 -5.719144 -0.888625 -1.101593 24 6 0 3.943453 -0.568813 0.499217 25 6 0 -2.662857 3.751176 -0.373884 26 6 0 5.124071 -0.627873 1.248177 27 6 0 4.002217 -0.102803 -0.818197 28 6 0 6.330468 -0.227816 0.702113 29 6 0 5.204159 0.298892 -1.375138 30 6 0 6.375544 0.238926 -0.615436 31 6 0 7.623693 0.653877 -1.186106 32 1 0 -1.536256 -2.013712 1.023165 33 1 0 -0.361568 1.030382 1.145468 34 1 0 -1.832981 0.414635 1.929540 35 1 0 -0.149585 -2.126557 -1.698767 36 1 0 -1.795158 -2.698599 -1.365899 37 1 0 -0.410404 -3.497932 -0.606886 38 1 0 -1.056860 1.213238 -1.356971 39 1 0 -2.821416 0.056151 -2.533929 40 1 0 -5.975927 -1.431699 0.973091 41 1 0 -5.224453 -0.316789 -3.103672 42 1 0 -3.499141 2.303535 2.295334 43 1 0 3.089945 -1.379145 3.194263 44 1 0 -2.689038 4.508817 -1.144054 45 1 0 5.108130 -0.995808 2.267444 46 1 0 3.089264 -0.059032 -1.398358 47 1 0 7.239631 -0.277960 1.289833 48 1 0 5.240075 0.660285 -2.396341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417710 0.000000 3 F 8.736603 4.677198 0.000000 4 O 4.623223 4.258279 6.295465 0.000000 5 N 5.099219 3.602088 6.180505 2.939983 0.000000 6 N 2.557090 5.302743 8.709157 3.123456 4.796118 7 N 5.967313 4.725416 6.518957 2.785998 1.353485 8 N 7.173822 4.964897 6.372711 4.795710 2.186438 9 N 9.345743 12.809117 15.783792 9.531824 11.050203 10 C 3.869027 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076587 6.358859 2.392051 3.842003 12 C 3.690745 2.945402 6.374824 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420077 2.912645 14 C 3.907781 4.086981 6.386144 2.814956 5.029791 15 C 1.746878 4.122671 7.829417 3.029069 4.310203 16 C 5.222981 1.354544 3.585071 3.732191 3.463639 17 C 6.261880 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229162 9.969032 4.402185 5.654797 19 C 6.521426 2.334567 2.343047 4.864206 4.500110 20 C 7.398967 4.104898 2.352476 4.138057 4.650953 21 C 5.973859 3.810615 6.091224 4.213092 1.340093 22 C 1.716314 5.984987 10.141165 5.146622 5.883789 23 C 7.483041 3.586151 1.342123 4.990891 4.980683 24 C 3.981810 7.608292 11.130767 5.192954 6.600579 25 C 7.102612 5.362083 6.591709 4.030134 2.090827 26 C 4.703768 8.694839 12.429720 6.560416 7.735885 27 C 4.972218 8.030483 11.074039 4.902490 6.657851 28 C 6.076778 9.967071 13.534388 7.478988 8.745821 29 C 6.288668 9.391235 12.295577 6.070312 7.804904 30 C 6.760816 10.282979 13.476602 7.271040 8.779381 31 C 8.190626 11.677181 14.741447 8.498597 10.016662 32 H 2.769233 2.321599 6.056530 3.303137 4.109185 33 H 3.306492 3.873905 7.430264 2.592345 2.073601 34 H 3.422989 2.290404 6.337534 3.353696 2.059856 35 H 4.374086 4.942005 6.946126 2.526156 5.194448 36 H 4.778491 3.909677 5.457784 3.101828 5.179754 37 H 3.805943 4.594056 7.069465 3.843601 5.940974 38 H 5.231934 4.596124 6.387191 0.976271 2.455632 39 H 6.478659 4.487161 4.492454 2.333644 3.858014 40 H 6.916758 2.572489 2.607779 5.834775 5.199826 41 H 8.356732 5.187732 2.591753 4.761154 5.447666 42 H 5.871826 3.444858 6.125486 4.887062 2.129259 43 H 2.452043 6.796995 11.099747 6.190846 6.710555 44 H 8.040166 6.362253 7.082368 4.626338 3.132084 45 H 4.433535 8.668729 12.662237 7.058654 7.992085 46 H 4.901232 7.412120 10.154378 3.969126 5.991621 47 H 6.775763 10.824169 14.525658 8.518799 9.656834 48 H 7.110883 9.867801 12.417654 6.219887 8.098877 6 7 8 9 10 6 N 0.000000 7 N 5.091644 0.000000 8 N 6.944890 2.249154 0.000000 9 N 7.609139 10.670747 12.634048 0.000000 10 C 3.222636 2.980633 4.501288 10.366694 0.000000 11 C 2.493146 4.460056 5.941005 10.043773 1.559572 12 C 3.562844 2.435466 3.608121 10.394789 1.545835 13 C 4.666821 3.413787 4.407108 11.812865 1.534895 14 C 3.026749 5.387648 7.028665 10.100175 2.552841 15 C 1.294509 4.904984 6.494611 8.864854 2.558650 16 C 5.506859 4.293172 4.675528 12.903339 2.568647 17 C 5.500787 3.694416 4.729796 12.216784 2.550086 18 C 1.380420 6.004553 7.746900 6.860200 4.439600 19 C 6.837158 5.211062 5.222618 14.203275 3.858652 20 C 6.833229 4.715171 5.267855 13.572754 3.841500 21 C 6.035747 2.196546 1.321441 12.223665 3.607123 22 C 2.310345 6.499840 7.948087 7.763302 4.817950 23 C 7.385059 5.360191 5.476436 14.483168 4.324182 24 C 2.458987 6.711158 8.584786 5.385874 5.546763 25 C 6.394642 1.319648 1.353654 11.696544 4.131094 26 C 3.742801 7.899292 9.661323 4.826413 6.834950 27 C 2.834351 6.492451 8.547512 4.827818 5.598392 28 C 4.877161 8.749817 10.577753 3.505768 7.930665 29 C 4.217639 7.498820 9.567364 3.506603 6.889050 30 C 5.070201 8.573624 10.537533 2.591245 7.957269 31 C 6.469863 9.704520 11.673056 1.157465 9.278281 32 H 3.325009 4.972106 6.096218 10.932759 2.140262 33 H 2.945162 2.741996 4.156927 9.416467 2.159467 34 H 4.039357 3.306868 3.916439 11.073426 2.190108 35 H 2.798514 5.294885 7.175594 9.317556 2.829826 36 H 4.063084 5.511913 6.989055 11.063098 2.770562 37 H 3.260655 6.391970 7.985931 10.147375 3.500255 38 H 3.785163 1.939524 4.073111 9.695216 1.941837 39 H 5.283155 3.548269 4.969633 11.525038 2.716205 40 H 7.563686 6.044636 5.772699 15.036519 4.718822 41 H 7.581052 5.292639 5.856684 13.993407 4.713444 42 H 6.381407 3.225869 2.149558 12.822444 4.015823 43 H 3.352698 7.361578 8.691929 7.729671 5.837565 44 H 7.104117 2.100440 2.149791 11.865654 4.966005 45 H 4.102069 8.321240 9.927607 5.627697 7.128937 46 H 2.454152 5.734758 7.876289 5.645877 4.812128 47 H 5.842131 9.705123 11.456959 3.487609 8.911041 48 H 4.846320 7.621412 9.751899 3.488862 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904733 3.076680 0.000000 15 C 1.508127 2.907434 3.876692 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.824003 4.481732 17 C 3.571355 3.638557 1.393810 3.636549 4.924498 18 C 3.676961 4.442275 5.911481 4.281170 2.220129 19 C 4.429439 4.394267 2.446961 4.843567 5.816896 20 C 4.741256 4.799342 2.435528 4.689854 6.172159 21 C 4.906924 2.534533 3.630161 6.128953 5.435013 22 C 3.915956 4.588344 6.198471 4.752756 2.437038 23 C 5.062660 5.077192 2.789307 5.182714 6.521382 24 C 4.943723 5.557859 7.046795 5.336517 3.586238 25 C 5.647426 3.482280 4.228035 6.576757 6.158360 26 C 6.168895 6.702237 8.340917 6.600420 4.727599 27 C 5.221932 5.789610 7.053484 5.390243 4.121434 28 C 7.359266 7.823373 9.441734 7.676917 5.974099 29 C 6.582506 7.054481 8.321391 6.660294 5.505284 30 C 7.540192 7.980272 9.436508 7.705989 6.302365 31 C 8.919211 9.304516 10.739033 9.017157 7.717823 32 H 1.092570 2.819882 2.630462 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149139 2.583515 34 H 2.762397 1.088455 2.830492 4.234389 3.119101 35 H 2.165341 4.181702 3.547726 1.089622 2.745671 36 H 2.173325 4.243845 2.708321 1.091592 3.443731 37 H 2.164220 4.701729 4.016716 1.092077 2.717113 38 H 3.225798 2.420652 2.734207 3.779300 3.761201 39 H 3.766051 3.875920 2.128356 3.651254 4.959481 40 H 5.136662 5.075877 3.422148 5.617423 6.451568 41 H 5.627215 5.708556 3.420823 5.398488 7.033821 42 H 5.097126 2.872669 3.943446 6.407563 5.614286 43 H 4.949952 5.468405 7.200694 5.791721 3.496113 44 H 6.495970 4.465832 5.024074 7.292689 6.998829 45 H 6.352825 6.887879 8.610004 6.898679 4.855081 46 H 4.569960 5.179275 6.204809 4.639631 3.714091 47 H 8.297607 8.730542 10.426644 8.647396 6.869668 48 H 7.045078 7.476946 8.566706 6.994258 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633679 6.827462 0.000000 19 C 1.381747 2.781373 7.990708 0.000000 20 C 2.750574 1.389625 8.158227 2.421363 0.000000 21 C 3.761347 4.310924 6.813562 4.518769 4.991498 22 C 6.653437 7.303325 1.365162 8.000733 8.563180 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908471 7.807565 1.474510 9.258994 9.174069 25 C 4.884935 4.335539 7.259136 5.552329 5.060307 26 C 9.119608 9.163920 2.508820 10.482826 10.526058 27 C 8.102178 7.584440 2.482817 9.406185 8.956646 28 C 10.312619 10.156695 3.777598 11.669482 11.532993 29 C 9.421276 8.751581 3.760971 10.708812 10.114378 30 C 10.451510 9.975831 4.268981 11.775840 11.350095 31 C 11.800730 11.197015 5.702743 13.111165 12.562373 32 H 2.730155 3.848695 4.308639 3.954461 4.809356 33 H 4.129681 4.489620 3.621823 5.458312 5.741267 34 H 2.886227 4.123276 4.772242 4.158203 5.112104 35 H 4.556632 3.852630 4.095680 5.578597 5.003845 36 H 3.369214 3.012599 5.347126 4.151987 3.854515 37 H 4.537852 4.636417 4.297605 5.499090 5.579853 38 H 4.018976 2.901427 4.941880 5.074518 4.220424 39 H 3.346728 1.082510 6.629636 3.863828 2.145742 40 H 2.150206 3.863669 8.635362 1.082354 3.406818 41 H 3.833552 2.163827 8.933098 3.395037 1.083093 42 H 3.700270 4.808470 7.077944 4.385773 5.369824 43 H 7.572982 8.342655 2.208949 8.908575 9.588877 44 H 5.769260 4.883569 7.970875 6.332165 5.513943 45 H 9.243936 9.555124 2.738253 10.607652 10.889875 46 H 7.337899 6.623312 2.669537 8.598781 7.985559 47 H 11.244574 11.186995 4.651643 12.609324 12.561423 48 H 9.757899 8.831103 4.627893 10.992485 10.162659 21 22 23 24 25 21 C 0.000000 22 C 6.878567 0.000000 23 C 5.059422 8.842044 0.000000 24 C 7.796790 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603410 7.941533 0.000000 26 C 8.857930 3.024204 11.097960 1.399388 9.079835 27 C 7.926385 3.767812 9.757187 1.398642 7.711925 28 C 9.884212 4.405457 12.201770 2.419770 9.892929 29 C 9.055938 4.948765 10.991068 2.419813 8.649319 30 C 9.976798 5.208548 12.156858 2.794630 9.699842 31 C 11.201679 6.618676 13.431968 4.228410 10.773397 32 H 4.947233 4.215791 4.824621 5.691175 6.037790 33 H 3.195660 3.839060 6.118455 4.637701 3.873898 34 H 2.645965 4.605455 5.097893 6.031599 4.138474 35 H 6.406649 4.861295 5.736644 4.900067 6.528369 36 H 6.159585 5.777531 4.329380 6.398930 6.583054 37 H 7.008462 4.625876 5.935987 5.362767 7.594565 38 H 3.697150 5.684951 5.120541 5.623546 3.160193 39 H 4.698354 7.295143 3.367642 7.440028 4.283007 40 H 5.025335 8.494565 2.159903 9.968110 6.297060 41 H 5.777256 9.439753 2.140102 9.853671 5.528278 42 H 1.080585 6.936294 5.163082 8.177323 3.149564 43 H 7.617134 1.079287 9.813004 2.940814 8.493915 44 H 3.135119 8.509980 6.189970 8.513084 1.080679 45 H 9.031644 2.727611 11.339830 2.159959 9.481493 46 H 7.302313 4.030905 8.852364 2.142500 6.975251 47 H 10.748468 5.065559 13.191727 3.402125 10.819480 48 H 9.362536 5.889200 11.143607 3.402376 8.723547 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806698 6.141407 8.073280 7.518856 8.387847 33 H 5.731718 4.917592 6.823706 6.153523 7.008270 34 H 7.067648 6.470498 8.280171 7.775322 8.595793 35 H 6.224305 4.701961 7.166626 5.886434 7.024701 36 H 7.680953 6.375555 8.741124 7.614163 8.715080 37 H 6.504530 5.571605 7.605688 6.821246 7.746823 38 H 6.955602 5.255141 7.803146 6.327458 7.532582 39 H 8.826267 7.037825 9.711313 8.112434 9.396707 40 H 11.132464 10.224384 12.368109 11.554369 12.564761 41 H 11.230642 9.507925 12.165859 10.588808 11.876871 42 H 9.167850 8.470827 10.274595 9.656002 10.499742 43 H 2.913646 4.308263 4.247041 5.307083 5.284612 44 H 9.651582 8.133027 10.353527 8.948711 10.033845 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327207 3.265174 0.000000 34 H 9.959577 2.608913 1.777350 0.000000 35 H 8.271486 3.056879 4.254512 4.738786 0.000000 36 H 9.999309 2.498746 4.718839 4.533605 1.773681 37 H 9.061994 2.475383 4.855796 4.874973 1.772259 38 H 8.700235 4.038326 2.603665 3.470056 3.477672 39 H 10.548660 4.311483 4.531881 4.585638 3.549703 40 H 13.927003 4.477937 6.132910 4.635487 6.447319 41 H 13.026669 5.789053 6.596796 6.113124 5.568062 42 H 11.771118 4.910188 3.575958 2.545159 6.840912 43 H 6.623872 5.149571 4.681487 5.390025 5.915651 44 H 11.009757 6.969156 4.770591 5.190582 7.126340 45 H 4.580014 6.836097 5.939854 7.091019 6.682289 46 H 4.595034 5.574943 4.423360 5.960517 3.854225 47 H 2.673218 8.949868 7.714325 9.121469 8.182270 48 H 2.673265 8.047481 6.637754 8.294680 6.107497 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980908 4.814111 0.000000 39 H 3.163249 4.707227 2.416141 0.000000 40 H 4.955274 6.143346 6.051620 4.946092 0.000000 41 H 4.522492 6.287184 4.770825 2.497654 4.292754 42 H 6.428805 7.184720 4.526899 5.369528 4.672769 43 H 6.811775 5.584840 6.680582 8.355624 9.334152 44 H 7.266023 8.341988 3.683773 4.666425 7.111658 45 H 7.984740 6.706460 7.484876 9.329389 11.167885 46 H 5.552112 4.969924 4.337134 6.019878 9.470252 47 H 9.723159 8.514035 8.835214 10.768354 13.269604 48 H 7.863741 7.240223 6.406047 8.085267 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244363 0.000000 43 H 10.484360 7.601727 0.000000 44 H 5.792660 4.165204 9.321252 0.000000 45 H 11.665000 9.218001 2.253666 10.135829 0.000000 46 H 8.490726 7.914048 4.778584 7.370121 4.288527 47 H 13.215815 11.090372 4.696738 11.287847 2.452412 48 H 10.533818 10.054152 6.327494 8.902261 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2998419838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000555 -0.000003037 -0.000002117 2 9 0.000000429 -0.000002127 -0.000000503 3 9 -0.000000146 0.000001316 0.000000390 4 8 -0.000000189 0.000001459 0.000000563 5 7 0.000000293 -0.000000894 0.000002507 6 7 -0.000000070 -0.000000510 -0.000001302 7 7 -0.000000151 0.000000528 0.000003712 8 7 -0.000000120 -0.000000872 0.000005050 9 7 -0.000000353 0.000002144 -0.000000701 10 6 -0.000000011 0.000000231 0.000000231 11 6 0.000000198 -0.000000505 -0.000001374 12 6 0.000000118 -0.000001124 0.000001379 13 6 -0.000000033 0.000000416 0.000000128 14 6 -0.000000094 0.000000901 -0.000002713 15 6 0.000000432 -0.000000760 -0.000001628 16 6 0.000000097 -0.000000798 0.000000273 17 6 -0.000000497 0.000001888 0.000000395 18 6 0.000000040 -0.000001133 -0.000001744 19 6 0.000000160 -0.000000463 0.000000057 20 6 -0.000000435 0.000002179 0.000000663 21 6 0.000000076 -0.000001742 0.000004025 22 6 0.000000645 -0.000002524 -0.000001816 23 6 -0.000000345 0.000001034 0.000000092 24 6 0.000000245 -0.000000441 -0.000001282 25 6 -0.000000070 -0.000000016 0.000005042 26 6 0.000000459 -0.000001242 -0.000001676 27 6 -0.000000179 0.000001177 -0.000001164 28 6 0.000000123 -0.000000642 -0.000001488 29 6 -0.000000271 0.000001751 -0.000000607 30 6 -0.000000086 0.000000921 -0.000001142 31 6 -0.000000489 0.000001628 -0.000000596 32 1 0.000000300 -0.000001200 -0.000001858 33 1 0.000000143 -0.000001369 0.000001302 34 1 0.000000390 -0.000002299 0.000000957 35 1 -0.000000303 0.000001926 -0.000002268 36 1 -0.000000192 0.000001479 -0.000002597 37 1 -0.000000041 0.000000674 -0.000003797 38 1 -0.000000351 0.000001578 0.000001665 39 1 -0.000000537 0.000002779 0.000000815 40 1 0.000000246 -0.000001379 -0.000000232 41 1 -0.000000674 0.000003322 0.000000863 42 1 0.000000331 -0.000002798 0.000003621 43 1 0.000000802 -0.000003570 -0.000002120 44 1 -0.000000416 0.000001177 0.000005835 45 1 0.000000524 -0.000002441 -0.000002162 46 1 -0.000000280 0.000001703 -0.000000596 47 1 0.000000290 -0.000001254 -0.000001780 48 1 -0.000000566 0.000002927 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001593 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 0.000000076 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 0.00D+00 DEPred=-1.71D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00141 0.00256 0.00311 0.00373 0.00560 Eigenvalues --- 0.00736 0.01016 0.01267 0.01533 0.01583 Eigenvalues --- 0.01836 0.01892 0.02064 0.02118 0.02147 Eigenvalues --- 0.02173 0.02186 0.02201 0.02216 0.02222 Eigenvalues --- 0.02234 0.02239 0.02260 0.02270 0.02285 Eigenvalues --- 0.02303 0.02307 0.02316 0.02363 0.02495 Eigenvalues --- 0.02533 0.02705 0.02953 0.03405 0.03921 Eigenvalues --- 0.04939 0.05054 0.05509 0.05596 0.05688 Eigenvalues --- 0.05885 0.05904 0.06701 0.06783 0.07400 Eigenvalues --- 0.07625 0.08229 0.08558 0.09356 0.12558 Eigenvalues --- 0.14460 0.15049 0.15287 0.15975 0.15997 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16010 Eigenvalues --- 0.16062 0.16079 0.16152 0.16625 0.17232 Eigenvalues --- 0.17932 0.19159 0.20582 0.21849 0.22066 Eigenvalues --- 0.22728 0.22839 0.23207 0.24038 0.24114 Eigenvalues --- 0.24229 0.24612 0.24847 0.24979 0.25070 Eigenvalues --- 0.25127 0.25834 0.26195 0.26775 0.27484 Eigenvalues --- 0.28108 0.28999 0.29541 0.30957 0.31698 Eigenvalues --- 0.32359 0.32641 0.34026 0.34573 0.34688 Eigenvalues --- 0.34772 0.34796 0.34968 0.35078 0.35294 Eigenvalues --- 0.35511 0.35541 0.35561 0.35626 0.35639 Eigenvalues --- 0.35699 0.35743 0.35779 0.36132 0.36233 Eigenvalues --- 0.36415 0.40419 0.42090 0.42459 0.42928 Eigenvalues --- 0.43200 0.43762 0.45503 0.46198 0.46480 Eigenvalues --- 0.46774 0.47177 0.47768 0.47973 0.48164 Eigenvalues --- 0.48779 0.49279 0.49678 0.50521 0.52291 Eigenvalues --- 0.52864 0.53593 0.55533 0.56586 0.61824 Eigenvalues --- 0.63305 0.66563 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.41356062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41209042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 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0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 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3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000043 0.000004 NO Predicted change in Energy=-2.623497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742094 2.564964 2 9 0 -3.544094 -1.096300 1.742072 3 9 0 -7.012066 -1.095452 -1.396296 4 8 0 -0.865230 0.259253 -1.277712 5 7 0 -2.115861 2.041384 0.697998 6 7 0 1.541440 -1.027598 0.241459 7 7 0 -1.825195 2.732960 -0.428570 8 7 0 -3.466563 3.760632 0.715325 9 7 0 8.631452 0.989106 -1.646304 10 6 0 -1.554562 -0.222016 -0.147394 11 6 0 -0.891111 -1.573631 0.259095 12 6 0 -1.418857 0.803652 1.001168 13 6 0 -3.034122 -0.459189 -0.479889 14 6 0 -0.807402 -2.533733 -0.931431 15 6 0 0.474802 -1.398873 0.874065 16 6 0 -3.958746 -0.882441 0.470412 17 6 0 -3.520397 -0.262426 -1.771217 18 6 0 2.647326 -0.984044 1.066491 19 6 0 -5.295155 -1.103951 0.198074 20 6 0 -4.854916 -0.471516 -2.097403 21 6 0 -3.096821 2.668750 1.361307 22 6 0 2.403782 -1.338318 2.362193 23 6 0 -5.719129 -0.888639 -1.101620 24 6 0 3.943460 -0.568813 0.499214 25 6 0 -2.662884 3.751173 -0.373890 26 6 0 5.124092 -0.627944 1.248145 27 6 0 4.002208 -0.102744 -0.818180 28 6 0 6.330489 -0.227895 0.702075 29 6 0 5.204150 0.298943 -1.375127 30 6 0 6.375549 0.238909 -0.615453 31 6 0 7.623698 0.653851 -1.186130 32 1 0 -1.536252 -2.013693 1.023196 33 1 0 -0.361583 1.030403 1.145488 34 1 0 -1.832998 0.414649 1.929554 35 1 0 -0.149588 -2.126557 -1.698740 36 1 0 -1.795158 -2.698603 -1.365861 37 1 0 -0.410396 -3.497924 -0.606847 38 1 0 -1.056855 1.213248 -1.356955 39 1 0 -2.821391 0.056149 -2.533928 40 1 0 -5.975930 -1.431708 0.973064 41 1 0 -5.224419 -0.316806 -3.103695 42 1 0 -3.499198 2.303519 2.295311 43 1 0 3.089958 -1.379099 3.194275 44 1 0 -2.689061 4.508814 -1.144060 45 1 0 5.108161 -0.995932 2.267394 46 1 0 3.089244 -0.058920 -1.398319 47 1 0 7.239663 -0.278095 1.289772 48 1 0 5.240054 0.660384 -2.396313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623212 4.258278 6.295465 0.000000 5 N 5.099217 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302756 8.709151 3.123448 4.796137 7 N 5.967305 4.725414 6.518962 2.786001 1.353484 8 N 7.173826 4.964878 6.372683 4.795705 2.186438 9 N 9.345741 12.809135 15.783774 9.531815 11.050238 10 C 3.869026 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690744 2.945401 6.374827 2.407523 1.452483 13 C 5.022101 2.367086 4.131424 2.420077 2.912643 14 C 3.907784 4.086969 6.386126 2.814964 5.029791 15 C 1.746878 4.122683 7.829418 3.029060 4.310208 16 C 5.222997 1.354544 3.585072 3.732190 3.463636 17 C 6.261883 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229182 9.969032 4.402173 5.654817 19 C 6.521444 2.334567 2.343047 4.864206 4.500108 20 C 7.398974 4.104898 2.352476 4.138057 4.650953 21 C 5.973865 3.810596 6.091202 4.213087 1.340094 22 C 1.716314 5.985011 10.141174 5.146608 5.883800 23 C 7.483054 3.586151 1.342122 4.990892 4.980682 24 C 3.981809 7.608311 11.130761 5.192942 6.600606 25 C 7.102608 5.362073 6.591697 4.030132 2.090827 26 C 4.703768 8.694871 12.429721 6.560415 7.735948 27 C 4.972217 8.030488 11.074020 4.902465 6.657841 28 C 6.076777 9.967101 13.534385 7.478986 8.745883 29 C 6.288667 9.391241 12.295556 6.070291 7.804902 30 C 6.760815 10.282997 13.476589 7.271030 8.779413 31 C 8.190625 11.677199 14.741431 8.498587 10.016695 32 H 2.769236 2.321599 6.056537 3.303139 4.109178 33 H 3.306485 3.873907 7.430265 2.592341 2.073600 34 H 3.422993 2.290408 6.337541 3.353696 2.059856 35 H 4.374091 4.941993 6.946096 2.526163 5.194451 36 H 4.778493 3.909655 5.457760 3.101846 5.179753 37 H 3.805947 4.594049 7.069451 3.843607 5.940973 38 H 5.231924 4.596123 6.387189 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333645 3.858015 40 H 6.916781 2.572489 2.607779 5.834775 5.199823 41 H 8.356737 5.187732 2.591753 4.761154 5.447666 42 H 5.871837 3.444830 6.125455 4.887055 2.129260 43 H 2.452044 6.797022 11.099760 6.190830 6.710562 44 H 8.040160 6.362244 7.082358 4.626337 3.132084 45 H 4.433534 8.668770 12.662244 7.058659 7.992170 46 H 4.901231 7.412111 10.154352 3.969086 5.991572 47 H 6.775763 10.824207 14.525660 8.518803 9.656914 48 H 7.110881 9.867798 12.417626 6.219860 8.098852 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609140 10.670771 12.634105 0.000000 10 C 3.222639 2.980635 4.501279 10.366698 0.000000 11 C 2.493144 4.460059 5.940998 10.043773 1.559572 12 C 3.562864 2.435466 3.608121 10.394817 1.545835 13 C 4.666819 3.413789 4.407089 11.812862 1.534895 14 C 3.026743 5.387655 7.028654 10.100168 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558649 16 C 5.506863 4.293173 4.675505 12.903343 2.568647 17 C 5.500777 3.694421 4.729776 12.216766 2.550087 18 C 1.380420 6.004563 7.746929 6.860199 4.439602 19 C 6.837159 5.211065 5.222592 14.203274 3.858652 20 C 6.833219 4.715176 5.267831 13.572731 3.841500 21 C 6.035770 2.196546 1.321441 12.223719 3.607114 22 C 2.310345 6.499839 7.948108 7.763299 4.817950 23 C 7.385054 5.360196 5.476409 14.483154 4.324182 24 C 2.458987 6.711175 8.584826 5.385873 5.546766 25 C 6.394658 1.319648 1.353654 11.696584 4.131091 26 C 3.742798 7.899344 9.661410 4.826413 6.834964 27 C 2.834355 6.492430 8.547506 4.827817 5.598382 28 C 4.877159 8.749868 10.577842 3.505768 7.930678 29 C 4.217642 7.498806 9.567368 3.506602 6.889043 30 C 5.070201 8.573646 10.537584 2.591245 7.957273 31 C 6.469864 9.704543 11.673110 1.157465 9.278285 32 H 3.325009 4.972104 6.096204 10.932759 2.140262 33 H 2.945189 2.741992 4.156933 9.416501 2.159466 34 H 4.039378 3.306868 3.916439 11.073457 2.190110 35 H 2.798510 5.294894 7.175586 9.317551 2.829824 36 H 4.063080 5.511923 6.989038 11.063093 2.770565 37 H 3.260644 6.391976 7.985921 10.147361 3.500255 38 H 3.785162 1.939529 4.073108 9.695217 1.941837 39 H 5.283141 3.548276 4.969616 11.525012 2.716206 40 H 7.563690 6.044637 5.772672 15.036523 4.718822 41 H 7.581038 5.292646 5.856661 13.993375 4.713444 42 H 6.381433 3.225869 2.149558 12.822507 4.015812 43 H 3.352698 7.361573 8.691950 7.729667 5.837564 44 H 7.104130 2.100440 2.149791 11.865690 4.966003 45 H 4.102062 8.321315 9.927725 5.627697 7.128957 46 H 2.454161 5.734694 7.876235 5.645876 4.812104 47 H 5.842127 9.705194 11.457075 3.487609 8.911059 48 H 4.846325 7.621373 9.751872 3.488861 7.211315 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907441 3.876692 2.488327 0.000000 16 C 3.151632 3.094454 1.391813 3.823990 4.481739 17 C 3.571354 3.638559 1.393810 3.636540 4.924494 18 C 3.676961 4.442294 5.911482 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741254 4.799344 2.435528 4.689840 6.172156 21 C 4.906917 2.534533 3.630143 6.128941 5.435021 22 C 3.915956 4.588355 6.198476 4.752755 2.437039 23 C 5.062659 5.077194 2.789307 5.182698 6.521383 24 C 4.943722 5.557883 7.046794 5.336510 3.586237 25 C 5.647423 3.482279 4.228026 6.576755 6.158363 26 C 6.168891 6.702287 8.340926 6.600394 4.727596 27 C 5.221935 5.789606 7.053470 5.390259 4.121436 28 C 7.359262 7.823421 9.441741 7.676895 5.974097 29 C 6.582509 7.054483 8.321378 6.660306 5.505286 30 C 7.540191 7.980298 9.436505 7.705983 6.302365 31 C 8.919211 9.304543 10.739030 9.017151 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583523 34 H 2.762397 1.088455 2.830496 4.234387 3.119111 35 H 2.165341 4.181708 3.547711 1.089622 2.745672 36 H 2.173325 4.243845 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225800 2.420653 2.734205 3.779307 3.761196 39 H 3.766051 3.875922 2.128357 3.651251 4.959475 40 H 5.136660 5.075878 3.422148 5.617405 6.451575 41 H 5.627213 5.708558 3.420823 5.398475 7.033815 42 H 5.097115 2.872668 3.943423 6.407545 5.614296 43 H 4.949953 5.468412 7.200699 5.791722 3.496113 44 H 6.495969 4.465832 5.024067 7.292690 6.998830 45 H 6.352816 6.887946 8.610020 6.898638 4.855074 46 H 4.569967 5.179242 6.204784 4.639670 3.714096 47 H 8.297601 8.730603 10.426656 8.647364 6.869665 48 H 7.045083 7.476931 8.566686 6.994283 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827454 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158220 2.421363 0.000000 21 C 3.761325 4.310906 6.813594 4.518746 4.991478 22 C 6.653452 7.303323 1.365162 8.000748 8.563180 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807553 1.474510 9.258998 9.174056 25 C 4.884924 4.335531 7.259154 5.552317 5.060297 26 C 9.119626 9.163915 2.508819 10.482840 10.526052 27 C 8.102172 7.584417 2.482817 9.406176 8.956621 28 C 10.312635 10.156688 3.777598 11.669493 11.532984 29 C 9.421270 8.751557 3.760970 10.708803 10.114351 30 C 10.451515 9.975814 4.268980 11.775840 11.350076 31 C 11.800734 11.196997 5.702742 13.111165 12.562351 32 H 2.730160 3.848702 4.308640 3.954467 4.809364 33 H 4.129682 4.489619 3.621847 5.458314 5.741267 34 H 2.886233 4.123281 4.772266 4.158209 5.112110 35 H 4.556614 3.852609 4.095677 5.578574 5.003819 36 H 3.369192 3.012595 5.347122 4.151961 3.854503 37 H 4.537843 4.636412 4.297595 5.499079 5.579844 38 H 4.018974 2.901425 4.941876 5.074516 4.220422 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833551 2.163827 8.933086 3.395037 1.083093 42 H 3.700240 4.808447 7.077982 4.385740 5.369798 43 H 7.572999 8.342653 2.208949 8.908594 9.588878 44 H 5.769251 4.883562 7.970889 6.332155 5.513935 45 H 9.243962 9.555126 2.738251 10.607674 10.889875 46 H 7.337882 6.623279 2.669538 8.598762 7.985527 47 H 11.244596 11.186992 4.651642 12.609341 12.561417 48 H 9.757886 8.831071 4.627893 10.992467 10.162626 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059400 8.842052 0.000000 24 C 7.796831 2.536421 9.799519 0.000000 25 C 2.090657 7.685062 5.603399 7.941559 0.000000 26 C 8.858014 3.024205 11.097963 1.399388 9.079904 27 C 7.926384 3.767808 9.757170 1.398642 7.711908 28 C 9.884296 4.405457 12.201769 2.419770 9.892999 29 C 9.055947 4.948762 10.991049 2.419813 8.649311 30 C 9.976848 5.208546 12.156848 2.794630 9.699877 31 C 11.201731 6.618674 13.431955 4.228409 10.773435 32 H 4.947218 4.215793 4.824629 5.691175 6.037783 33 H 3.195667 3.839070 6.118456 4.637732 3.873898 34 H 2.645965 4.605472 5.097900 6.031627 4.138473 35 H 6.406641 4.861296 5.736617 4.900062 6.528369 36 H 6.159566 5.777530 4.329358 6.398925 6.583052 37 H 7.008451 4.625872 5.935976 5.362753 7.594563 38 H 3.697148 5.684941 5.120539 5.623544 3.160192 39 H 4.698341 7.295134 3.367642 7.440009 4.283001 40 H 5.025312 8.494585 2.159903 9.968120 6.297048 41 H 5.777237 9.439750 2.140102 9.853652 5.528269 42 H 1.080585 6.936327 5.163051 8.177372 3.149565 43 H 7.617157 1.079287 9.813015 2.940813 8.493920 44 H 3.135119 8.509984 6.189960 8.513107 1.080679 45 H 9.031757 2.727615 11.339840 2.159958 9.481589 46 H 7.302268 4.030901 8.852338 2.142500 6.975188 47 H 10.748577 5.065560 13.191732 3.402125 10.819575 48 H 9.362517 5.889196 11.143580 3.402376 8.723508 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731779 4.917590 6.823764 6.153529 7.008304 34 H 7.067702 6.470500 8.280222 7.775329 8.595823 35 H 6.224281 4.701980 7.166605 5.886449 7.024696 36 H 7.680929 6.375570 8.741103 7.614176 8.715075 37 H 6.504487 5.571624 7.605649 6.821260 7.746809 38 H 6.955619 5.255115 7.803162 6.327437 7.532581 39 H 8.826254 7.037795 9.711298 8.112403 9.396683 40 H 11.132484 10.224380 12.368126 11.554365 12.564767 41 H 11.230628 9.507894 12.165841 10.588774 11.876844 42 H 9.167942 8.470834 10.274688 9.656019 10.499799 43 H 2.913650 4.308257 4.247043 5.307077 5.284608 44 H 9.651647 8.133004 10.353594 8.948697 10.033876 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327241 3.265167 0.000000 34 H 9.959608 2.608905 1.777350 0.000000 35 H 8.271481 3.056879 4.254524 4.738788 0.000000 36 H 9.999304 2.498744 4.718845 4.533600 1.773681 37 H 9.061980 2.475385 4.855801 4.874972 1.772258 38 H 8.700235 4.038327 2.603662 3.470057 3.477679 39 H 10.548635 4.311491 4.531879 4.585642 3.549687 40 H 13.927008 4.477942 6.132912 4.635493 6.447296 41 H 13.026639 5.789061 6.596795 6.113130 5.568034 42 H 11.771179 4.910168 3.575967 2.545159 6.840900 43 H 6.623868 5.149574 4.681491 5.390041 5.915653 44 H 11.009792 6.969151 4.770590 5.190582 7.126342 45 H 4.580014 6.836088 5.939934 7.091090 6.682249 46 H 4.595034 5.574951 4.423323 5.960492 3.854272 47 H 2.673218 8.949862 7.714397 9.121534 8.182239 48 H 2.673265 8.047487 6.637741 8.294671 6.107527 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163257 4.707226 2.416140 0.000000 40 H 4.955245 6.143333 6.051618 4.946092 0.000000 41 H 4.522484 6.287176 4.770824 2.497653 4.292754 42 H 6.428775 7.184703 4.526895 5.369510 4.672735 43 H 6.811775 5.584839 6.680569 8.355614 9.334178 44 H 7.266025 8.341989 3.683773 4.666420 7.111647 45 H 7.984700 6.706393 7.484905 9.329382 11.167913 46 H 5.552149 4.969976 4.337079 6.019839 9.470237 47 H 9.723128 8.513981 8.835240 10.768343 13.269628 48 H 7.863767 7.240256 6.406011 8.085229 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244338 0.000000 43 H 10.484358 7.601762 0.000000 44 H 5.792652 4.165204 9.321252 0.000000 45 H 11.664991 9.218123 2.253680 10.135923 0.000000 46 H 8.490689 7.914012 4.778576 7.370051 4.288527 47 H 13.215800 11.090490 4.696743 11.287940 2.452413 48 H 10.533778 10.054141 6.327486 8.902214 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997931440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3274 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2830 2485. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000490 -0.000002905 -0.000002279 2 9 0.000000391 -0.000002090 -0.000000495 3 9 -0.000000243 0.000001295 0.000000383 4 8 -0.000000284 0.000001367 0.000000477 5 7 -0.000000184 -0.000000992 0.000003026 6 7 0.000000330 -0.000000127 -0.000001336 7 7 0.000000034 0.000000373 0.000003365 8 7 0.000000133 -0.000001072 0.000005116 9 7 -0.000000353 0.000002196 -0.000000686 10 6 0.000000060 0.000000104 0.000000165 11 6 0.000000068 -0.000000291 -0.000001395 12 6 0.000000201 -0.000001137 0.000001237 13 6 -0.000000253 0.000000443 -0.000000014 14 6 -0.000000046 0.000000840 -0.000002790 15 6 0.000000210 -0.000001134 -0.000001359 16 6 0.000000006 -0.000000811 0.000000210 17 6 -0.000000375 0.000001907 0.000000626 18 6 0.000000003 -0.000001198 -0.000001760 19 6 0.000000316 -0.000000430 0.000000128 20 6 -0.000000523 0.000002167 0.000000684 21 6 0.000000307 -0.000001717 0.000003909 22 6 0.000000713 -0.000002642 -0.000001784 23 6 -0.000000190 0.000001085 0.000000081 24 6 0.000000221 -0.000000409 -0.000001357 25 6 -0.000000449 0.000000380 0.000005177 26 6 0.000000414 -0.000001251 -0.000001715 27 6 -0.000000208 0.000001137 -0.000001083 28 6 0.000000039 -0.000000656 -0.000001331 29 6 -0.000000264 0.000001688 -0.000000561 30 6 -0.000000085 0.000001015 -0.000001285 31 6 -0.000000427 0.000001560 -0.000000650 32 1 0.000000335 -0.000001210 -0.000001878 33 1 0.000000215 -0.000001326 0.000001400 34 1 0.000000335 -0.000002393 0.000000971 35 1 -0.000000298 0.000001957 -0.000002262 36 1 -0.000000163 0.000001490 -0.000002573 37 1 -0.000000041 0.000000683 -0.000003787 38 1 -0.000000277 0.000001551 0.000001750 39 1 -0.000000491 0.000002743 0.000000834 40 1 0.000000237 -0.000001382 -0.000000254 41 1 -0.000000693 0.000003326 0.000000857 42 1 0.000000381 -0.000002702 0.000003450 43 1 0.000000775 -0.000003553 -0.000002187 44 1 -0.000000383 0.000001157 0.000005805 45 1 0.000000520 -0.000002390 -0.000002144 46 1 -0.000000267 0.000001659 -0.000000603 47 1 0.000000319 -0.000001204 -0.000001768 48 1 -0.000000558 0.000002901 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005805 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000058 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -1.05D-11 DEPred=-2.62D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00133 0.00277 0.00289 0.00370 0.00540 Eigenvalues --- 0.00718 0.01017 0.01285 0.01534 0.01566 Eigenvalues --- 0.01839 0.01908 0.02061 0.02118 0.02147 Eigenvalues --- 0.02173 0.02185 0.02203 0.02218 0.02222 Eigenvalues --- 0.02234 0.02238 0.02260 0.02270 0.02283 Eigenvalues --- 0.02303 0.02309 0.02315 0.02365 0.02504 Eigenvalues --- 0.02533 0.02716 0.02961 0.03429 0.03927 Eigenvalues --- 0.04937 0.05069 0.05510 0.05598 0.05688 Eigenvalues --- 0.05874 0.05910 0.06698 0.06771 0.07416 Eigenvalues --- 0.07631 0.08257 0.08470 0.09369 0.12573 Eigenvalues --- 0.14492 0.15094 0.15476 0.15978 0.15997 Eigenvalues --- 0.15999 0.16000 0.16005 0.16007 0.16011 Eigenvalues --- 0.16057 0.16081 0.16148 0.16641 0.17212 Eigenvalues --- 0.17999 0.19225 0.20516 0.21920 0.22169 Eigenvalues --- 0.22764 0.22914 0.23222 0.24051 0.24187 Eigenvalues --- 0.24224 0.24615 0.24841 0.24983 0.25066 Eigenvalues --- 0.25114 0.25826 0.26242 0.26796 0.27468 Eigenvalues --- 0.28226 0.29060 0.29554 0.30974 0.31832 Eigenvalues --- 0.32414 0.32645 0.34017 0.34574 0.34693 Eigenvalues --- 0.34775 0.34806 0.34965 0.35086 0.35248 Eigenvalues --- 0.35513 0.35541 0.35578 0.35627 0.35641 Eigenvalues --- 0.35696 0.35746 0.35785 0.36092 0.36207 Eigenvalues --- 0.36390 0.40466 0.42141 0.42681 0.42946 Eigenvalues --- 0.43237 0.43814 0.45436 0.46213 0.46455 Eigenvalues --- 0.46813 0.47173 0.47766 0.47971 0.48149 Eigenvalues --- 0.48793 0.49297 0.49684 0.50538 0.52528 Eigenvalues --- 0.53034 0.53583 0.55594 0.56581 0.61854 Eigenvalues --- 0.63624 0.66586 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.07564781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50429 0.49571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.464258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742099 2.564957 2 9 0 -3.544093 -1.096308 1.742069 3 9 0 -7.012067 -1.095450 -1.396296 4 8 0 -0.865232 0.259259 -1.277713 5 7 0 -2.115863 2.041382 0.698005 6 7 0 1.541441 -1.027596 0.241455 7 7 0 -1.825200 2.732961 -0.428561 8 7 0 -3.466561 3.760633 0.715343 9 7 0 8.631456 0.989096 -1.646305 10 6 0 -1.554563 -0.222015 -0.147396 11 6 0 -0.891111 -1.573631 0.259089 12 6 0 -1.418859 0.803649 1.001170 13 6 0 -3.034123 -0.459188 -0.479891 14 6 0 -0.807401 -2.533729 -0.931440 15 6 0 0.474802 -1.398873 0.874059 16 6 0 -3.958746 -0.882444 0.470410 17 6 0 -3.520400 -0.262419 -1.771217 18 6 0 2.647326 -0.984044 1.066488 19 6 0 -5.295155 -1.103954 0.198072 20 6 0 -4.854919 -0.471509 -2.097403 21 6 0 -3.096819 2.668749 1.361321 22 6 0 2.403781 -1.338322 2.362189 23 6 0 -5.719130 -0.888637 -1.101620 24 6 0 3.943460 -0.568813 0.499213 25 6 0 -2.662886 3.751176 -0.373875 26 6 0 5.124086 -0.627906 1.248159 27 6 0 4.002217 -0.102781 -0.818194 28 6 0 6.330483 -0.227860 0.702088 29 6 0 5.204159 0.298903 -1.375141 30 6 0 6.375551 0.238905 -0.615453 31 6 0 7.623701 0.653843 -1.186130 32 1 0 -1.536251 -2.013695 1.023187 33 1 0 -0.361585 1.030400 1.145492 34 1 0 -1.833000 0.414641 1.929554 35 1 0 -0.149585 -2.126551 -1.698747 36 1 0 -1.795156 -2.698596 -1.365873 37 1 0 -0.410397 -3.497922 -0.606859 38 1 0 -1.056857 1.213254 -1.356952 39 1 0 -2.821394 0.056158 -2.533927 40 1 0 -5.975929 -1.431714 0.973061 41 1 0 -5.224423 -0.316796 -3.103694 42 1 0 -3.499193 2.303515 2.295325 43 1 0 3.089956 -1.379107 3.194271 44 1 0 -2.689065 4.508819 -1.144043 45 1 0 5.108149 -0.995861 2.267419 46 1 0 3.089258 -0.058985 -1.398343 47 1 0 7.239652 -0.278030 1.289797 48 1 0 5.240069 0.660313 -2.396338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099216 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302755 8.709152 3.123450 4.796137 7 N 5.967305 4.725413 6.518960 2.786001 1.353484 8 N 7.173823 4.964882 6.372690 4.795707 2.186438 9 N 9.345742 12.809136 15.783778 9.531820 11.050247 10 C 3.869025 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690743 2.945401 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086969 6.386127 2.814965 5.029791 15 C 1.746878 4.122681 7.829418 3.029062 4.310208 16 C 5.222995 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229180 9.969032 4.402175 5.654817 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398974 4.104898 2.352476 4.138058 4.650952 21 C 5.973862 3.810600 6.091208 4.213089 1.340094 22 C 1.716314 5.985008 10.141174 5.146610 5.883799 23 C 7.483053 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130763 5.192946 6.600608 25 C 7.102606 5.362074 6.591700 4.030133 2.090827 26 C 4.703768 8.694864 12.429720 6.560412 7.735931 27 C 4.972218 8.030494 11.074026 4.902478 6.657867 28 C 6.076777 9.967096 13.534385 7.478984 8.745870 29 C 6.288668 9.391247 12.295563 6.070302 7.804927 30 C 6.760815 10.282998 13.476593 7.271034 8.779420 31 C 8.190625 11.677200 14.741435 8.498592 10.016703 32 H 2.769235 2.321598 6.056537 3.303139 4.109177 33 H 3.306484 3.873905 7.430265 2.592342 2.073600 34 H 3.422992 2.290405 6.337539 3.353696 2.059856 35 H 4.374089 4.941994 6.946101 2.526165 5.194452 36 H 4.778493 3.909656 5.457762 3.101844 5.179752 37 H 3.805947 4.594046 7.069451 3.843608 5.940973 38 H 5.231924 4.596123 6.387190 0.976271 2.455634 39 H 6.478657 4.487161 4.492454 2.333645 3.858014 40 H 6.916778 2.572489 2.607779 5.834775 5.199823 41 H 8.356736 5.187732 2.591753 4.761155 5.447666 42 H 5.871833 3.444837 6.125465 4.887058 2.129260 43 H 2.452043 6.797020 11.099759 6.190832 6.710562 44 H 8.040158 6.362245 7.082359 4.626338 3.132084 45 H 4.433534 8.668759 12.662242 7.058651 7.992137 46 H 4.901232 7.412123 10.154361 3.969108 5.991619 47 H 6.775763 10.824198 14.525659 8.518798 9.656891 48 H 7.110882 9.867808 12.417634 6.219877 8.098892 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670783 12.634113 0.000000 10 C 3.222640 2.980634 4.501282 10.366701 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562864 2.435465 3.608121 10.394823 1.545835 13 C 4.666821 3.413788 4.407094 11.812865 1.534895 14 C 3.026744 5.387655 7.028657 10.100165 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506863 4.293172 4.675511 12.903345 2.568647 17 C 5.500780 3.694419 4.729781 12.216771 2.550087 18 C 1.380420 6.004564 7.746927 6.860199 4.439603 19 C 6.837160 5.211063 5.222599 14.203277 3.858652 20 C 6.833221 4.715174 5.267838 13.572736 3.841501 21 C 6.035770 2.196546 1.321441 12.223726 3.607117 22 C 2.310345 6.499840 7.948104 7.763300 4.817951 23 C 7.385056 5.360194 5.476417 14.483158 4.324182 24 C 2.458987 6.711178 8.584825 5.385873 5.546767 25 C 6.394659 1.319648 1.353654 11.696595 4.131091 26 C 3.742799 7.899328 9.661386 4.826413 6.834959 27 C 2.834353 6.492460 8.547535 4.827817 5.598392 28 C 4.877160 8.749857 10.577822 3.505768 7.930675 29 C 4.217640 7.498836 9.567397 3.506602 6.889052 30 C 5.070201 8.573655 10.537588 2.591244 7.957276 31 C 6.469863 9.704554 11.673117 1.157465 9.278288 32 H 3.325009 4.972103 6.096206 10.932758 2.140261 33 H 2.945189 2.741993 4.156931 9.416508 2.159467 34 H 4.039378 3.306868 3.916438 11.073463 2.190109 35 H 2.798510 5.294895 7.175591 9.317547 2.829826 36 H 4.063080 5.511921 6.989041 11.063089 2.770564 37 H 3.260647 6.391976 7.985923 10.147358 3.500255 38 H 3.785164 1.939528 4.073110 9.695224 1.941837 39 H 5.283144 3.548273 4.969621 11.525018 2.716206 40 H 7.563690 6.044636 5.772679 15.036526 4.718822 41 H 7.581041 5.292643 5.856667 13.993381 4.713444 42 H 6.381432 3.225870 2.149558 12.822511 4.015815 43 H 3.352698 7.361575 8.691946 7.729669 5.837565 44 H 7.104131 2.100440 2.149791 11.865703 4.966003 45 H 4.102066 8.321283 9.927680 5.627697 7.128948 46 H 2.454157 5.734748 7.876288 5.645876 4.812122 47 H 5.842129 9.705171 11.457041 3.487609 8.911053 48 H 4.846323 7.621420 9.751920 3.488861 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442294 5.911483 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741255 4.799343 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435020 22 C 3.915956 4.588354 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557884 7.046796 5.336511 3.586237 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168893 6.702274 8.340923 6.600405 4.727598 27 C 5.221934 5.789626 7.053479 5.390246 4.121436 28 C 7.359264 7.823411 9.441740 7.676903 5.974098 29 C 6.582507 7.054502 8.321387 6.660295 5.505285 30 C 7.540191 7.980303 9.436508 7.705981 6.302365 31 C 8.919211 9.304548 10.739033 9.017148 7.717823 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762396 1.088455 2.830494 4.234386 3.119111 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225800 2.420653 2.734206 3.779308 3.761196 39 H 3.766052 3.875921 2.128356 3.651253 4.959476 40 H 5.136660 5.075877 3.422148 5.617406 6.451575 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943430 6.407550 5.614295 43 H 4.949953 5.468412 7.200700 5.791722 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352820 6.887921 8.610014 6.898657 4.855077 46 H 4.569963 5.179278 6.204798 4.639645 3.714094 47 H 8.297604 8.730586 10.426652 8.647377 6.869666 48 H 7.045081 7.476960 8.566698 6.994264 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827456 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761331 4.310912 6.813591 4.518752 4.991484 22 C 6.653450 7.303324 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807556 1.474510 9.258999 9.174059 25 C 4.884926 4.335533 7.259153 5.552319 5.060299 26 C 9.119622 9.163915 2.508820 10.482837 10.526052 27 C 8.102179 7.584425 2.482817 9.406182 8.956629 28 C 10.312632 10.156689 3.777598 11.669491 11.532985 29 C 9.421277 8.751565 3.760971 10.708809 10.114359 30 C 10.451517 9.975819 4.268980 11.775843 11.350081 31 C 11.800737 11.197002 5.702743 13.111167 12.562357 32 H 2.730160 3.848702 4.308640 3.954466 4.809364 33 H 4.129682 4.489619 3.621847 5.458313 5.741267 34 H 2.886230 4.123280 4.772266 4.158206 5.112107 35 H 4.556617 3.852614 4.095676 5.578577 5.003825 36 H 3.369193 3.012595 5.347122 4.151963 3.854504 37 H 4.537842 4.636413 4.297597 5.499077 5.579845 38 H 4.018975 2.901426 4.941877 5.074517 4.220423 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808455 7.077979 4.385750 5.369806 43 H 7.572998 8.342654 2.208949 8.908592 9.588879 44 H 5.769252 4.883562 7.970889 6.332156 5.513936 45 H 9.243954 9.555123 2.738252 10.607668 10.889874 46 H 7.337894 6.623292 2.669538 8.598772 7.985538 47 H 11.244590 11.186991 4.651642 12.609337 12.561417 48 H 9.757897 8.831083 4.627893 10.992477 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796830 2.536422 9.799521 0.000000 25 C 2.090657 7.685061 5.603401 7.941561 0.000000 26 C 8.857991 3.024204 11.097962 1.399388 9.079883 27 C 7.926410 3.767810 9.757176 1.398642 7.711939 28 C 9.884278 4.405457 12.201769 2.419770 9.892983 29 C 9.055972 4.948763 10.991056 2.419813 8.649343 30 C 9.976852 5.208546 12.156851 2.794630 9.699885 31 C 11.201736 6.618675 13.431959 4.228409 10.773445 32 H 4.947220 4.215793 4.824628 5.691175 6.037783 33 H 3.195664 3.839069 6.118456 4.637733 3.873898 34 H 2.645965 4.605471 5.097897 6.031628 4.138473 35 H 6.406645 4.861295 5.736622 4.900061 6.528372 36 H 6.159570 5.777531 4.329359 6.398925 6.583052 37 H 7.008453 4.625874 5.935975 5.362756 7.594564 38 H 3.697150 5.684942 5.120540 5.623547 3.160193 39 H 4.698345 7.295135 3.367642 7.440013 4.283002 40 H 5.025318 8.494583 2.159903 9.968120 6.297050 41 H 5.777243 9.439751 2.140102 9.853656 5.528271 42 H 1.080585 6.936321 5.163061 8.177369 3.149565 43 H 7.617154 1.079287 9.813014 2.940813 8.493920 44 H 3.135119 8.509983 6.189962 8.513109 1.080679 45 H 9.031715 2.727612 11.339837 2.159959 9.481550 46 H 7.302316 4.030904 8.852348 2.142500 6.975244 47 H 10.748546 5.065559 13.191730 3.402125 10.819545 48 H 9.362559 5.889198 11.143590 3.402376 8.723560 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518858 8.387846 33 H 5.731763 4.917614 6.823753 6.153551 7.008309 34 H 7.067690 6.470518 8.280213 7.775346 8.595828 35 H 6.224290 4.701965 7.166611 5.886435 7.024693 36 H 7.680939 6.375558 8.741110 7.614164 8.715073 37 H 6.504504 5.571607 7.605663 6.821244 7.746808 38 H 6.955611 5.255134 7.803156 6.327455 7.532587 39 H 8.826255 7.037803 9.711299 8.112412 9.396688 40 H 11.132480 10.224386 12.368124 11.554370 12.564769 41 H 11.230630 9.507902 12.165844 10.588782 11.876849 42 H 9.167918 8.470857 10.274668 9.656041 10.499801 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651627 8.133037 10.353578 8.948731 10.033885 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327248 3.265166 0.000000 34 H 9.959613 2.608903 1.777350 0.000000 35 H 8.271478 3.056879 4.254524 4.738788 0.000000 36 H 9.999301 2.498746 4.718843 4.533598 1.773681 37 H 9.061978 2.475384 4.855802 4.874970 1.772259 38 H 8.700242 4.038326 2.603663 3.470057 3.477681 39 H 10.548640 4.311491 4.531879 4.585640 3.549692 40 H 13.927010 4.477941 6.132911 4.635491 6.447298 41 H 13.026645 5.789061 6.596795 6.113128 5.568040 42 H 11.771182 4.910171 3.575965 2.545159 6.840905 43 H 6.623870 5.149573 4.681492 5.390041 5.915651 44 H 11.009803 6.969150 4.770590 5.190582 7.126345 45 H 4.580014 6.836092 5.939903 7.091066 6.682268 46 H 4.595033 5.574947 4.423367 5.960524 3.854241 47 H 2.673218 8.949865 7.714377 9.121518 8.182251 48 H 2.673265 8.047484 6.637775 8.294697 6.107505 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163256 4.707227 2.416141 0.000000 40 H 4.955246 6.143331 6.051619 4.946092 0.000000 41 H 4.522485 6.287177 4.770825 2.497654 4.292754 42 H 6.428781 7.184706 4.526898 5.369516 4.672745 43 H 6.811775 5.584840 6.680571 8.355616 9.334175 44 H 7.266025 8.341990 3.683773 4.666420 7.111649 45 H 7.984719 6.706425 7.484888 9.329380 11.167906 46 H 5.552126 4.969941 4.337116 6.019852 9.470246 47 H 9.723141 8.514003 8.835228 10.768342 13.269623 48 H 7.863747 7.240230 6.406040 8.085242 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484359 7.601757 0.000000 44 H 5.792653 4.165204 9.321252 0.000000 45 H 11.664992 9.218080 2.253672 10.135883 0.000000 46 H 8.490700 7.914056 4.778580 7.370110 4.288527 47 H 13.215802 11.090458 4.696740 11.287910 2.452413 48 H 10.533788 10.054179 6.327491 8.902270 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994658570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3541 235. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000593 -0.000002859 -0.000002138 2 9 0.000000412 -0.000002134 -0.000000378 3 9 -0.000000268 0.000001301 0.000000373 4 8 -0.000000333 0.000001380 0.000000545 5 7 0.000000110 -0.000000935 0.000002796 6 7 0.000000216 -0.000000224 -0.000001433 7 7 -0.000000200 0.000000377 0.000003701 8 7 -0.000000062 -0.000000834 0.000005036 9 7 -0.000000228 0.000002251 -0.000000707 10 6 -0.000000004 0.000000067 0.000000277 11 6 0.000000067 -0.000000279 -0.000001480 12 6 0.000000178 -0.000001144 0.000001278 13 6 -0.000000113 0.000000435 0.000000099 14 6 -0.000000087 0.000000978 -0.000002658 15 6 0.000000170 -0.000001081 -0.000001511 16 6 0.000000109 -0.000000729 -0.000000045 17 6 -0.000000335 0.000001876 0.000000646 18 6 0.000000138 -0.000001165 -0.000001602 19 6 0.000000117 -0.000000446 0.000000011 20 6 -0.000000478 0.000002176 0.000000642 21 6 0.000000341 -0.000001846 0.000003877 22 6 0.000000619 -0.000002663 -0.000001875 23 6 -0.000000170 0.000001038 0.000000262 24 6 0.000000108 -0.000000439 -0.000001439 25 6 -0.000000225 0.000000253 0.000005019 26 6 0.000000454 -0.000001266 -0.000001720 27 6 -0.000000171 0.000001132 -0.000000971 28 6 0.000000191 -0.000000545 -0.000001742 29 6 -0.000000099 0.000001764 -0.000000510 30 6 0.000000024 0.000000986 -0.000001074 31 6 -0.000000796 0.000001427 -0.000000564 32 1 0.000000320 -0.000001251 -0.000001898 33 1 0.000000184 -0.000001342 0.000001390 34 1 0.000000394 -0.000002324 0.000000952 35 1 -0.000000281 0.000001929 -0.000002301 36 1 -0.000000177 0.000001473 -0.000002592 37 1 0.000000000 0.000000656 -0.000003808 38 1 -0.000000297 0.000001506 0.000001732 39 1 -0.000000538 0.000002752 0.000000795 40 1 0.000000257 -0.000001367 -0.000000254 41 1 -0.000000670 0.000003326 0.000000862 42 1 0.000000355 -0.000002771 0.000003528 43 1 0.000000745 -0.000003549 -0.000002166 44 1 -0.000000419 0.000001183 0.000005832 45 1 0.000000512 -0.000002481 -0.000002132 46 1 -0.000000323 0.000001734 -0.000000602 47 1 0.000000243 -0.000001278 -0.000001810 48 1 -0.000000583 0.000002954 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000073 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= 5.00D-12 DEPred=-1.46D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00268 0.00331 0.00418 0.00533 Eigenvalues --- 0.00821 0.01019 0.01264 0.01530 0.01612 Eigenvalues --- 0.01838 0.01891 0.02061 0.02118 0.02146 Eigenvalues --- 0.02173 0.02186 0.02201 0.02215 0.02223 Eigenvalues --- 0.02232 0.02237 0.02263 0.02271 0.02293 Eigenvalues --- 0.02303 0.02307 0.02316 0.02365 0.02500 Eigenvalues --- 0.02535 0.02719 0.02973 0.03320 0.03921 Eigenvalues --- 0.04930 0.05053 0.05506 0.05592 0.05689 Eigenvalues --- 0.05835 0.05928 0.06684 0.06733 0.07393 Eigenvalues --- 0.07612 0.08227 0.08548 0.09366 0.12442 Eigenvalues --- 0.14494 0.14939 0.15473 0.15974 0.15997 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16070 0.16094 0.16143 0.16651 0.17370 Eigenvalues --- 0.17867 0.19220 0.20585 0.21934 0.22179 Eigenvalues --- 0.22775 0.22970 0.23204 0.23988 0.24055 Eigenvalues --- 0.24235 0.24606 0.24837 0.24975 0.25051 Eigenvalues --- 0.25151 0.25841 0.26205 0.26833 0.27508 Eigenvalues --- 0.28187 0.29105 0.29558 0.30917 0.31744 Eigenvalues --- 0.32455 0.32589 0.34023 0.34574 0.34691 Eigenvalues --- 0.34780 0.34794 0.34989 0.35091 0.35311 Eigenvalues --- 0.35511 0.35538 0.35574 0.35623 0.35636 Eigenvalues --- 0.35703 0.35766 0.35784 0.36122 0.36206 Eigenvalues --- 0.36433 0.40822 0.42086 0.42603 0.42859 Eigenvalues --- 0.43301 0.44374 0.45917 0.46196 0.46531 Eigenvalues --- 0.46814 0.47186 0.47776 0.47915 0.48149 Eigenvalues --- 0.49000 0.49261 0.49751 0.50606 0.52331 Eigenvalues --- 0.52901 0.53562 0.55542 0.56606 0.61839 Eigenvalues --- 0.63640 0.66579 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.08941157D-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: 0.38950 0.61050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 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0.00000 1.92802 A55 2.14382 0.00000 -0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 -0.00000 0.00000 -0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 0.00000 2.07467 A74 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 -0.00000 0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 0.00000 -0.00000 2.09544 A84 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 -0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 -0.00000 0.00000 0.00000 -0.73248 D7 1.38825 0.00000 -0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 -0.00000 0.00000 0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 -0.00000 0.00000 0.00000 -0.97965 D11 1.10998 -0.00000 -0.00000 0.00000 0.00000 1.10998 D12 -3.11383 0.00000 -0.00000 0.00000 0.00000 -3.11383 D13 2.12969 -0.00000 -0.00000 0.00001 0.00000 2.12969 D14 -2.06387 -0.00000 -0.00000 0.00001 0.00000 -2.06386 D15 -0.00449 0.00000 -0.00000 0.00001 0.00000 -0.00449 D16 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 -0.00000 -0.00000 -3.11645 D19 0.03061 0.00000 0.00000 -0.00000 -0.00000 0.03061 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 -0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 -0.00000 0.00000 -3.13382 D24 0.00461 0.00000 -0.00000 0.00000 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-3.06437 D43 1.13275 0.00000 0.00000 -0.00000 -0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03989 -0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 -0.00000 0.00000 -0.00000 -0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 -0.00000 -0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 0.00000 -0.00000 0.00000 -0.00000 1.12534 D55 -0.97769 0.00000 -0.00000 0.00000 -0.00000 -0.97769 D56 -3.06678 0.00000 -0.00000 0.00000 -0.00000 -3.06678 D57 -1.07383 -0.00000 -0.00000 0.00000 -0.00000 -1.07384 D58 3.10631 -0.00000 -0.00000 0.00000 -0.00000 3.10631 D59 1.01722 -0.00000 -0.00000 0.00000 -0.00000 1.01722 D60 -3.11874 0.00000 -0.00000 0.00000 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D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03204 0.00000 0.00002 0.00000 0.00002 -3.03202 D90 0.11024 0.00000 0.00002 0.00000 0.00002 0.11026 D91 0.11476 0.00000 0.00002 0.00000 0.00003 0.11479 D92 -3.02615 0.00000 0.00002 0.00000 0.00003 -3.02612 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 -0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 -0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.483538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742100 2.564959 2 9 0 -3.544091 -1.096304 1.742072 3 9 0 -7.012069 -1.095454 -1.396289 4 8 0 -0.865233 0.259251 -1.277717 5 7 0 -2.115860 2.041383 0.697996 6 7 0 1.541440 -1.027596 0.241457 7 7 0 -1.825197 2.732957 -0.428574 8 7 0 -3.466551 3.760639 0.715331 9 7 0 8.631453 0.989106 -1.646299 10 6 0 -1.554563 -0.222017 -0.147398 11 6 0 -0.891111 -1.573632 0.259091 12 6 0 -1.418858 0.803650 1.001165 13 6 0 -3.034124 -0.459191 -0.479890 14 6 0 -0.807402 -2.533733 -0.931436 15 6 0 0.474801 -1.398874 0.874061 16 6 0 -3.958746 -0.882444 0.470413 17 6 0 -3.520402 -0.262426 -1.771216 18 6 0 2.647325 -0.984044 1.066490 19 6 0 -5.295155 -1.103954 0.198077 20 6 0 -4.854922 -0.471516 -2.097400 21 6 0 -3.096811 2.668756 1.361312 22 6 0 2.403781 -1.338323 2.362191 23 6 0 -5.719132 -0.888640 -1.101615 24 6 0 3.943459 -0.568811 0.499215 25 6 0 -2.662879 3.751175 -0.373889 26 6 0 5.124089 -0.627933 1.248151 27 6 0 4.002210 -0.102750 -0.818182 28 6 0 6.330486 -0.227885 0.702081 29 6 0 5.204152 0.298937 -1.375127 30 6 0 6.375549 0.238911 -0.615449 31 6 0 7.623698 0.653852 -1.186125 32 1 0 -1.536252 -2.013695 1.023190 33 1 0 -0.361584 1.030400 1.145486 34 1 0 -1.832999 0.414646 1.929549 35 1 0 -0.149585 -2.126557 -1.698744 36 1 0 -1.795157 -2.698601 -1.365868 37 1 0 -0.410398 -3.497925 -0.606852 38 1 0 -1.056856 1.213247 -1.356958 39 1 0 -2.821397 0.056149 -2.533928 40 1 0 -5.975929 -1.431711 0.973068 41 1 0 -5.224427 -0.316805 -3.103691 42 1 0 -3.499184 2.303528 2.295319 43 1 0 3.089956 -1.379107 3.194273 44 1 0 -2.689058 4.508816 -1.144060 45 1 0 5.108156 -0.995914 2.267401 46 1 0 3.089248 -0.058933 -1.398324 47 1 0 7.239658 -0.278077 1.289782 48 1 0 5.240058 0.660371 -2.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623215 4.258279 6.295465 0.000000 5 N 5.099219 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302753 8.709152 3.123450 4.796133 7 N 5.967308 4.725415 6.518961 2.786000 1.353484 8 N 7.173825 4.964887 6.372698 4.795708 2.186438 9 N 9.345741 12.809132 15.783779 9.531819 11.050236 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358857 2.392051 3.842002 12 C 3.690745 2.945401 6.374825 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086970 6.386129 2.814963 5.029791 15 C 1.746878 4.122680 7.829418 3.029063 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229178 9.969032 4.402176 5.654814 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973864 3.810605 6.091214 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146613 5.883800 23 C 7.483052 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608308 11.130763 5.192946 6.600603 25 C 7.102609 5.362078 6.591704 4.030133 2.090827 26 C 4.703768 8.694865 12.429722 6.560418 7.735940 27 C 4.972217 8.030487 11.074025 4.902471 6.657844 28 C 6.076777 9.967097 13.534387 7.478989 8.745876 29 C 6.288667 9.391240 12.295562 6.070296 7.804904 30 C 6.760815 10.282994 13.476593 7.271034 8.779411 31 C 8.190625 11.677196 14.741436 8.498591 10.016693 32 H 2.769235 2.321598 6.056536 3.303139 4.109179 33 H 3.306486 3.873905 7.430265 2.592343 2.073600 34 H 3.422995 2.290404 6.337537 3.353696 2.059856 35 H 4.374088 4.941995 6.946103 2.526163 5.194451 36 H 4.778492 3.909658 5.457764 3.101842 5.179752 37 H 3.805945 4.594047 7.069452 3.843607 5.940973 38 H 5.231926 4.596124 6.387191 0.976271 2.455633 39 H 6.478658 4.487161 4.492454 2.333645 3.858014 40 H 6.916776 2.572489 2.607779 5.834775 5.199825 41 H 8.356737 5.187732 2.591753 4.761155 5.447666 42 H 5.871836 3.444845 6.125472 4.887059 2.129260 43 H 2.452044 6.797018 11.099759 6.190834 6.710564 44 H 8.040161 6.362248 7.082364 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058660 7.992159 46 H 4.901231 7.412113 10.154358 3.969094 5.991580 47 H 6.775763 10.824201 14.525661 8.518805 9.656905 48 H 7.110881 9.867799 12.417633 6.219867 8.098857 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670772 12.634096 0.000000 10 C 3.222638 2.980634 4.501283 10.366699 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562861 2.435466 3.608121 10.394816 1.545835 13 C 4.666820 3.413788 4.407098 11.812864 1.534895 14 C 3.026745 5.387653 7.028659 10.100168 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293173 4.675517 12.903343 2.568647 17 C 5.500780 3.694419 4.729786 12.216772 2.550087 18 C 1.380420 6.004562 7.746923 6.860199 4.439603 19 C 6.837159 5.211064 5.222606 14.203275 3.858652 20 C 6.833222 4.715174 5.267843 13.572738 3.841501 21 C 6.035765 2.196546 1.321441 12.223711 3.607119 22 C 2.310345 6.499842 7.948104 7.763299 4.817952 23 C 7.385056 5.360194 5.476424 14.483159 4.324182 24 C 2.458987 6.711174 8.584818 5.385873 5.546766 25 C 6.394654 1.319648 1.353654 11.696580 4.131092 26 C 3.742798 7.899339 9.661395 4.826413 6.834963 27 C 2.834355 6.492434 8.547505 4.827817 5.598384 28 C 4.877159 8.749864 10.577828 3.505768 7.930678 29 C 4.217641 7.498811 9.567366 3.506602 6.889045 30 C 5.070201 8.573647 10.537575 2.591244 7.957274 31 C 6.469863 9.704544 11.673101 1.157465 9.278286 32 H 3.325009 4.972103 6.096209 10.932759 2.140262 33 H 2.945184 2.741994 4.156930 9.416500 2.159467 34 H 4.039375 3.306868 3.916439 11.073457 2.190109 35 H 2.798511 5.294893 7.175591 9.317550 2.829825 36 H 4.063081 5.511919 6.989044 11.063092 2.770564 37 H 3.260648 6.391974 7.985925 10.147363 3.500255 38 H 3.785162 1.939527 4.073110 9.695219 1.941837 39 H 5.283144 3.548272 4.969624 11.525019 2.716206 40 H 7.563689 6.044638 5.772687 15.036524 4.718822 41 H 7.581042 5.292643 5.856673 13.993384 4.713444 42 H 6.381428 3.225870 2.149558 12.822496 4.015818 43 H 3.352698 7.361577 8.691946 7.729667 5.837566 44 H 7.104127 2.100440 2.149791 11.865688 4.966004 45 H 4.102063 8.321307 9.927705 5.627697 7.128955 46 H 2.454160 5.734704 7.876241 5.645876 4.812109 47 H 5.842128 9.705188 11.457056 3.487609 8.911058 48 H 4.846325 7.621381 9.751875 3.488861 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823991 4.481737 17 C 3.571355 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442292 5.911483 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843552 5.816900 20 C 4.741255 4.799343 2.435528 4.689844 6.172157 21 C 4.906920 2.534533 3.630152 6.128947 5.435020 22 C 3.915956 4.588355 6.198476 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182701 6.521383 24 C 4.943723 5.557881 7.046796 5.336511 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168891 6.702282 8.340926 6.600398 4.727597 27 C 5.221935 5.789608 7.053474 5.390257 4.121436 28 C 7.359263 7.823416 9.441742 7.676898 5.974097 29 C 6.582509 7.054485 8.321383 6.660305 5.505286 30 C 7.540191 7.980297 9.436507 7.705983 6.302365 31 C 8.919211 9.304542 10.739032 9.017151 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181707 3.547715 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761196 39 H 3.766052 3.875920 2.128356 3.651253 4.959477 40 H 5.136660 5.075877 3.422148 5.617407 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943435 6.407553 5.614295 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495969 4.465832 5.024070 7.292691 6.998829 45 H 6.352817 6.887938 8.610018 6.898643 4.855075 46 H 4.569967 5.179248 6.204789 4.639666 3.714096 47 H 8.297602 8.730597 10.426656 8.647368 6.869665 48 H 7.045083 7.476936 8.566691 6.994279 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761336 4.310915 6.813587 4.518758 4.991488 22 C 6.653449 7.303325 1.365162 8.000746 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908478 7.807557 1.474510 9.258998 9.174060 25 C 4.884930 4.335535 7.259150 5.552324 5.060303 26 C 9.119624 9.163918 2.508819 10.482838 10.526055 27 C 8.102174 7.584423 2.482817 9.406178 8.956628 28 C 10.312633 10.156692 3.777598 11.669492 11.532988 29 C 9.421273 8.751563 3.760971 10.708806 10.114358 30 C 10.451516 9.975820 4.268980 11.775841 11.350082 31 C 11.800734 11.197003 5.702742 13.111166 12.562358 32 H 2.730159 3.848701 4.308640 3.954465 4.809363 33 H 4.129681 4.489620 3.621844 5.458313 5.741267 34 H 2.886229 4.123278 4.772265 4.158205 5.112106 35 H 4.556618 3.852615 4.095676 5.578578 5.003827 36 H 3.369195 3.012595 5.347122 4.151965 3.854505 37 H 4.537843 4.636413 4.297598 5.499078 5.579846 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700256 4.808459 7.077975 4.385757 5.369811 43 H 7.572997 8.342655 2.208949 8.908591 9.588880 44 H 5.769255 4.883565 7.970886 6.332161 5.513940 45 H 9.243958 9.555127 2.738251 10.607670 10.889877 46 H 7.337885 6.623287 2.669538 8.598766 7.985535 47 H 11.244593 11.186995 4.651642 12.609339 12.561421 48 H 9.757889 8.831080 4.627893 10.992472 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059411 8.842051 0.000000 24 C 7.796823 2.536421 9.799520 0.000000 25 C 2.090658 7.685061 5.603405 7.941555 0.000000 26 C 8.858000 3.024205 11.097964 1.399388 9.079894 27 C 7.926383 3.767809 9.757174 1.398642 7.711910 28 C 9.884283 4.405457 12.201771 2.419770 9.892990 29 C 9.055945 4.948762 10.991055 2.419813 8.649313 30 C 9.976840 5.208546 12.156851 2.794630 9.699873 31 C 11.201723 6.618674 13.431959 4.228409 10.773431 32 H 4.947223 4.215793 4.824627 5.691175 6.037785 33 H 3.195663 3.839070 6.118456 4.637729 3.873898 34 H 2.645965 4.605473 5.097896 6.031626 4.138473 35 H 6.406646 4.861294 5.736624 4.900062 6.528371 36 H 6.159573 5.777530 4.329361 6.398925 6.583053 37 H 7.008455 4.625873 5.935976 5.362757 7.594564 38 H 3.697150 5.684944 5.120542 5.623545 3.160193 39 H 4.698347 7.295137 3.367642 7.440014 4.283003 40 H 5.025325 8.494582 2.159903 9.968118 6.297055 41 H 5.777247 9.439752 2.140102 9.853657 5.528274 42 H 1.080585 6.936321 5.163067 8.177362 3.149565 43 H 7.617153 1.079287 9.813014 2.940813 8.493920 44 H 3.135119 8.509984 6.189966 8.513103 1.080679 45 H 9.031738 2.727614 11.339839 2.159958 9.481575 46 H 7.302274 4.030902 8.852344 2.142500 6.975196 47 H 10.748560 5.065560 13.191732 3.402125 10.819562 48 H 9.362519 5.889197 11.143587 3.402376 8.723515 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731772 4.917593 6.823759 6.153531 7.008302 34 H 7.067697 6.470502 8.280218 7.775331 8.595822 35 H 6.224283 4.701977 7.166606 5.886447 7.024695 36 H 7.680932 6.375568 8.741105 7.614174 8.715075 37 H 6.504493 5.571623 7.605655 6.821260 7.746812 38 H 6.955618 5.255119 7.803161 6.327442 7.532583 39 H 8.826259 7.037802 9.711303 8.112411 9.396690 40 H 11.132481 10.224381 12.368124 11.554366 12.564767 41 H 11.230633 9.507902 12.165847 10.588783 11.876852 42 H 9.167926 8.470831 10.274672 9.656015 10.499789 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651638 8.133007 10.353586 8.948700 10.033873 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327240 3.265166 0.000000 34 H 9.959607 2.608904 1.777350 0.000000 35 H 8.271480 3.056879 4.254523 4.738788 0.000000 36 H 9.999304 2.498745 4.718843 4.533598 1.773681 37 H 9.061982 2.475384 4.855801 4.874971 1.772259 38 H 8.700237 4.038326 2.603664 3.470057 3.477679 39 H 10.548642 4.311490 4.531880 4.585639 3.549693 40 H 13.927008 4.477940 6.132911 4.635489 6.447300 41 H 13.026648 5.789060 6.596796 6.113126 5.568043 42 H 11.771168 4.910176 3.575963 2.545160 6.840907 43 H 6.623868 5.149573 4.681493 5.390043 5.915651 44 H 11.009789 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836088 5.939924 7.091083 6.682253 46 H 4.595033 5.574950 4.423330 5.960497 3.854265 47 H 2.673218 8.949863 7.714390 9.121528 8.182242 48 H 2.673265 8.047486 6.637746 8.294675 6.107523 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163255 4.707227 2.416142 0.000000 40 H 4.955249 6.143332 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770826 2.497654 4.292754 42 H 6.428787 7.184710 4.526898 5.369519 4.672753 43 H 6.811775 5.584839 6.680573 8.355618 9.334173 44 H 7.266025 8.341989 3.683773 4.666421 7.111654 45 H 7.984705 6.706403 7.484901 9.329385 11.167908 46 H 5.552144 4.969971 4.337088 6.019848 9.470240 47 H 9.723132 8.513989 8.835238 10.768347 13.269624 48 H 7.863763 7.240253 6.406018 8.085239 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484360 7.601755 0.000000 44 H 5.792657 4.165204 9.321253 0.000000 45 H 11.664995 9.218102 2.253677 10.135909 0.000000 46 H 8.490699 7.914016 4.778577 7.370060 4.288527 47 H 13.215806 11.090470 4.696741 11.287928 2.452413 48 H 10.533788 10.054142 6.327487 8.902222 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995328575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2425 766. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000002988 -0.000002108 2 9 0.000000402 -0.000002136 -0.000000426 3 9 -0.000000221 0.000001313 0.000000386 4 8 -0.000000280 0.000001388 0.000000561 5 7 -0.000000030 -0.000000950 0.000003014 6 7 0.000000150 -0.000000309 -0.000001426 7 7 -0.000000024 0.000000428 0.000003464 8 7 0.000000067 -0.000001096 0.000005166 9 7 -0.000000383 0.000002186 -0.000000646 10 6 0.000000020 0.000000119 0.000000154 11 6 0.000000109 -0.000000363 -0.000001462 12 6 0.000000213 -0.000001216 0.000001328 13 6 -0.000000106 0.000000427 0.000000175 14 6 -0.000000081 0.000000968 -0.000002671 15 6 0.000000253 -0.000000921 -0.000001524 16 6 0.000000056 -0.000000756 0.000000069 17 6 -0.000000387 0.000001878 0.000000533 18 6 0.000000142 -0.000001141 -0.000001681 19 6 0.000000180 -0.000000447 0.000000045 20 6 -0.000000454 0.000002184 0.000000634 21 6 0.000000155 -0.000001605 0.000003832 22 6 0.000000585 -0.000002609 -0.000001868 23 6 -0.000000256 0.000001024 0.000000216 24 6 0.000000185 -0.000000443 -0.000001384 25 6 -0.000000355 0.000000346 0.000005063 26 6 0.000000318 -0.000001250 -0.000001697 27 6 -0.000000183 0.000001070 -0.000000947 28 6 0.000000128 -0.000000606 -0.000001457 29 6 -0.000000303 0.000001723 -0.000000662 30 6 -0.000000112 0.000000959 -0.000001093 31 6 -0.000000307 0.000001606 -0.000000761 32 1 0.000000302 -0.000001242 -0.000001875 33 1 0.000000225 -0.000001349 0.000001363 34 1 0.000000391 -0.000002304 0.000000951 35 1 -0.000000286 0.000001926 -0.000002290 36 1 -0.000000179 0.000001475 -0.000002592 37 1 -0.000000010 0.000000669 -0.000003806 38 1 -0.000000339 0.000001494 0.000001728 39 1 -0.000000528 0.000002775 0.000000790 40 1 0.000000251 -0.000001369 -0.000000258 41 1 -0.000000669 0.000003330 0.000000867 42 1 0.000000418 -0.000002767 0.000003450 43 1 0.000000752 -0.000003555 -0.000002146 44 1 -0.000000394 0.000001159 0.000005834 45 1 0.000000522 -0.000002397 -0.000002154 46 1 -0.000000300 0.000001678 -0.000000624 47 1 0.000000301 -0.000001209 -0.000001778 48 1 -0.000000545 0.000002903 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= 3.96D-11 DEPred=-2.48D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00251 0.00291 0.00372 0.00538 Eigenvalues --- 0.00699 0.01018 0.01287 0.01536 0.01567 Eigenvalues --- 0.01838 0.01899 0.02061 0.02119 0.02146 Eigenvalues --- 0.02173 0.02185 0.02202 0.02216 0.02222 Eigenvalues --- 0.02234 0.02238 0.02261 0.02270 0.02282 Eigenvalues --- 0.02303 0.02308 0.02315 0.02364 0.02500 Eigenvalues --- 0.02533 0.02737 0.02954 0.03447 0.03930 Eigenvalues --- 0.04939 0.05045 0.05502 0.05596 0.05688 Eigenvalues --- 0.05878 0.05889 0.06696 0.06766 0.07406 Eigenvalues --- 0.07619 0.08294 0.08391 0.09371 0.12545 Eigenvalues --- 0.14560 0.15076 0.15601 0.15980 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16014 Eigenvalues --- 0.16064 0.16085 0.16143 0.16635 0.17320 Eigenvalues --- 0.18010 0.19193 0.20458 0.21923 0.22244 Eigenvalues --- 0.22753 0.23076 0.23250 0.24033 0.24205 Eigenvalues --- 0.24295 0.24615 0.24838 0.24981 0.25048 Eigenvalues --- 0.25118 0.25816 0.26232 0.26821 0.27487 Eigenvalues --- 0.28317 0.29101 0.29560 0.31085 0.31803 Eigenvalues --- 0.32390 0.32732 0.33877 0.34574 0.34691 Eigenvalues --- 0.34760 0.34806 0.34949 0.35123 0.35295 Eigenvalues --- 0.35511 0.35539 0.35574 0.35626 0.35639 Eigenvalues --- 0.35696 0.35746 0.35785 0.36111 0.36206 Eigenvalues --- 0.36321 0.40703 0.42166 0.42757 0.43055 Eigenvalues --- 0.43245 0.44032 0.45394 0.46256 0.46382 Eigenvalues --- 0.46808 0.47173 0.47743 0.47916 0.48162 Eigenvalues --- 0.48637 0.49304 0.49819 0.50524 0.52669 Eigenvalues --- 0.53079 0.53546 0.55469 0.56564 0.61879 Eigenvalues --- 0.63579 0.66071 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.86494269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74480 0.25520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 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1.92802 A55 2.14382 0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 0.00000 1.92334 A58 2.10990 0.00000 -0.00000 0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 -0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 -0.00000 0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.366578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742094 2.564961 2 9 0 -3.544093 -1.096304 1.742071 3 9 0 -7.012067 -1.095455 -1.396296 4 8 0 -0.865232 0.259257 -1.277713 5 7 0 -2.115864 2.041383 0.698002 6 7 0 1.541441 -1.027595 0.241457 7 7 0 -1.825200 2.732961 -0.428566 8 7 0 -3.466565 3.760633 0.715335 9 7 0 8.631457 0.989093 -1.646305 10 6 0 -1.554563 -0.222014 -0.147396 11 6 0 -0.891110 -1.573629 0.259091 12 6 0 -1.418860 0.803651 1.001169 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807400 -2.533729 -0.931436 15 6 0 0.474802 -1.398870 0.874062 16 6 0 -3.958746 -0.882444 0.470411 17 6 0 -3.520399 -0.262423 -1.771217 18 6 0 2.647327 -0.984042 1.066490 19 6 0 -5.295154 -1.103955 0.198073 20 6 0 -4.854918 -0.471514 -2.097403 21 6 0 -3.096822 2.668750 1.361314 22 6 0 2.403782 -1.338318 2.362191 23 6 0 -5.719129 -0.888640 -1.101620 24 6 0 3.943461 -0.568812 0.499214 25 6 0 -2.662888 3.751175 -0.373882 26 6 0 5.124090 -0.627927 1.248152 27 6 0 4.002214 -0.102760 -0.818186 28 6 0 6.330488 -0.227882 0.702081 29 6 0 5.204156 0.298924 -1.375133 30 6 0 6.375552 0.238904 -0.615453 31 6 0 7.623702 0.653842 -1.186130 32 1 0 -1.536251 -2.013692 1.023191 33 1 0 -0.361586 1.030403 1.145491 34 1 0 -1.833001 0.414645 1.929553 35 1 0 -0.149584 -2.126552 -1.698744 36 1 0 -1.795154 -2.698598 -1.365868 37 1 0 -0.410395 -3.497921 -0.606853 38 1 0 -1.056856 1.213252 -1.356953 39 1 0 -2.821394 0.056154 -2.533927 40 1 0 -5.975929 -1.431714 0.973063 41 1 0 -5.224422 -0.316802 -3.103694 42 1 0 -3.499198 2.303517 2.295318 43 1 0 3.089957 -1.379100 3.194274 44 1 0 -2.689067 4.508817 -1.144051 45 1 0 5.108156 -0.995900 2.267405 46 1 0 3.089252 -0.058948 -1.398330 47 1 0 7.239659 -0.278069 1.289783 48 1 0 5.240063 0.660350 -2.396325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099216 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302756 8.709152 3.123450 4.796138 7 N 5.967305 4.725414 6.518961 2.786001 1.353484 8 N 7.173824 4.964880 6.372688 4.795707 2.186438 9 N 9.345741 12.809137 15.783778 9.531821 11.050249 10 C 3.869025 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690743 2.945400 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086969 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829418 3.029062 4.310208 16 C 5.222995 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969032 4.402175 5.654818 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398974 4.104898 2.352476 4.138057 4.650952 21 C 5.973863 3.810598 6.091206 4.213089 1.340094 22 C 1.716314 5.985010 10.141174 5.146610 5.883800 23 C 7.483053 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130763 5.192946 6.600610 25 C 7.102606 5.362074 6.591699 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560416 7.735943 27 C 4.972217 8.030492 11.074025 4.902474 6.657857 28 C 6.076777 9.967100 13.534386 7.478988 8.745881 29 C 6.288667 9.391245 12.295562 6.070299 7.804919 30 C 6.760815 10.282998 13.476593 7.271035 8.779422 31 C 8.190625 11.677201 14.741435 8.498592 10.016705 32 H 2.769235 2.321599 6.056537 3.303139 4.109177 33 H 3.306484 3.873905 7.430265 2.592343 2.073600 34 H 3.422992 2.290405 6.337538 3.353696 2.059856 35 H 4.374089 4.941994 6.946100 2.526164 5.194452 36 H 4.778493 3.909656 5.457762 3.101844 5.179752 37 H 3.805947 4.594047 7.069451 3.843607 5.940973 38 H 5.231923 4.596123 6.387191 0.976271 2.455634 39 H 6.478657 4.487161 4.492454 2.333644 3.858014 40 H 6.916779 2.572489 2.607779 5.834775 5.199823 41 H 8.356737 5.187732 2.591753 4.761155 5.447666 42 H 5.871835 3.444835 6.125461 4.887057 2.129260 43 H 2.452044 6.797021 11.099760 6.190832 6.710563 44 H 8.040158 6.362245 7.082360 4.626338 3.132084 45 H 4.433534 8.668764 12.662244 7.058657 7.992158 46 H 4.901231 7.412118 10.154358 3.969099 5.991597 47 H 6.775763 10.824204 14.525661 8.518803 9.656908 48 H 7.110882 9.867804 12.417632 6.219871 8.098875 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670784 12.634116 0.000000 10 C 3.222640 2.980635 4.501281 10.366702 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562865 2.435465 3.608121 10.394824 1.545835 13 C 4.666821 3.413789 4.407092 11.812866 1.534895 14 C 3.026743 5.387655 7.028656 10.100164 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506863 4.293173 4.675509 12.903346 2.568647 17 C 5.500780 3.694420 4.729779 12.216771 2.550087 18 C 1.380420 6.004565 7.746929 6.860199 4.439604 19 C 6.837160 5.211064 5.222596 14.203277 3.858652 20 C 6.833221 4.715175 5.267835 13.572736 3.841501 21 C 6.035771 2.196546 1.321441 12.223729 3.607116 22 C 2.310345 6.499840 7.948107 7.763299 4.817951 23 C 7.385056 5.360195 5.476414 14.483159 4.324182 24 C 2.458987 6.711179 8.584828 5.385873 5.546768 25 C 6.394659 1.319648 1.353654 11.696597 4.131091 26 C 3.742798 7.899341 9.661402 4.826412 6.834963 27 C 2.834355 6.492447 8.547523 4.827817 5.598388 28 C 4.877159 8.749868 10.577838 3.505767 7.930679 29 C 4.217641 7.498825 9.567387 3.506602 6.889049 30 C 5.070201 8.573656 10.537591 2.591244 7.957276 31 C 6.469863 9.704555 11.673120 1.157465 9.278288 32 H 3.325009 4.972103 6.096205 10.932758 2.140261 33 H 2.945190 2.741993 4.156931 9.416509 2.159467 34 H 4.039379 3.306868 3.916438 11.073465 2.190109 35 H 2.798509 5.294895 7.175589 9.317546 2.829825 36 H 4.063080 5.511921 6.989040 11.063089 2.770564 37 H 3.260645 6.391976 7.985922 10.147356 3.500255 38 H 3.785163 1.939529 4.073109 9.695224 1.941837 39 H 5.283143 3.548274 4.969619 11.525018 2.716206 40 H 7.563691 6.044637 5.772677 15.036526 4.718822 41 H 7.581041 5.292645 5.856665 13.993381 4.713444 42 H 6.381434 3.225870 2.149558 12.822515 4.015814 43 H 3.352698 7.361575 8.691948 7.729667 5.837565 44 H 7.104132 2.100440 2.149791 11.865705 4.966003 45 H 4.102064 8.321303 9.927707 5.627697 7.128954 46 H 2.454159 5.734722 7.876262 5.645876 4.812114 47 H 5.842128 9.705189 11.457064 3.487609 8.911058 48 H 4.846324 7.621400 9.751900 3.488861 7.211324 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823990 4.481738 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442295 5.911484 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741255 4.799343 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630147 6.128943 5.435021 22 C 3.915956 4.588355 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557886 7.046797 5.336509 3.586237 25 C 5.647424 3.482279 4.228027 6.576756 6.158363 26 C 6.168892 6.702284 8.340926 6.600398 4.727597 27 C 5.221935 5.789618 7.053476 5.390252 4.121436 28 C 7.359263 7.823420 9.441742 7.676897 5.974097 29 C 6.582508 7.054495 8.321385 6.660300 5.505286 30 C 7.540191 7.980304 9.436509 7.705980 6.302365 31 C 8.919210 9.304549 10.739034 9.017147 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583523 34 H 2.762396 1.088455 2.830494 4.234386 3.119111 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779308 3.761196 39 H 3.766051 3.875921 2.128356 3.651253 4.959476 40 H 5.136660 5.075877 3.422148 5.617406 6.451575 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097117 2.872669 3.943428 6.407548 5.614296 43 H 4.949953 5.468413 7.200700 5.791722 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998830 45 H 6.352818 6.887937 8.610018 6.898645 4.855075 46 H 4.569966 5.179261 6.204792 4.639658 3.714095 47 H 8.297603 8.730599 10.426656 8.647368 6.869665 48 H 7.045083 7.476948 8.566694 6.994273 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827456 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310910 6.813593 4.518749 4.991481 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807557 1.474510 9.259000 9.174059 25 C 4.884926 4.335532 7.259155 5.552319 5.060299 26 C 9.119625 9.163917 2.508819 10.482839 10.526054 27 C 8.102177 7.584423 2.482817 9.406180 8.956627 28 C 10.312635 10.156691 3.777598 11.669494 11.532986 29 C 9.421276 8.751564 3.760971 10.708808 10.114358 30 C 10.451518 9.975819 4.268980 11.775843 11.350081 31 C 11.800737 11.197002 5.702742 13.111167 12.562357 32 H 2.730160 3.848702 4.308640 3.954466 4.809364 33 H 4.129682 4.489619 3.621848 5.458313 5.741267 34 H 2.886230 4.123279 4.772267 4.158206 5.112107 35 H 4.556617 3.852613 4.095675 5.578576 5.003824 36 H 3.369193 3.012595 5.347121 4.151963 3.854504 37 H 4.537842 4.636413 4.297596 5.499078 5.579845 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700245 4.808452 7.077982 4.385746 5.369803 43 H 7.572999 8.342654 2.208949 8.908593 9.588879 44 H 5.769252 4.883562 7.970890 6.332156 5.513936 45 H 9.243959 9.555126 2.738251 10.607671 10.889876 46 H 7.337889 6.623288 2.669538 8.598768 7.985534 47 H 11.244594 11.186994 4.651642 12.609340 12.561419 48 H 9.757893 8.831080 4.627893 10.992474 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059404 8.842052 0.000000 24 C 7.796833 2.536422 9.799521 0.000000 25 C 2.090657 7.685062 5.603401 7.941563 0.000000 26 C 8.858007 3.024205 11.097964 1.399388 9.079898 27 C 7.926399 3.767809 9.757175 1.398642 7.711926 28 C 9.884292 4.405457 12.201771 2.419770 9.892997 29 C 9.055963 4.948762 10.991055 2.419813 8.649331 30 C 9.976855 5.208546 12.156851 2.794630 9.699887 31 C 11.201739 6.618674 13.431959 4.228409 10.773447 32 H 4.947219 4.215793 4.824628 5.691175 6.037783 33 H 3.195665 3.839070 6.118456 4.637735 3.873898 34 H 2.645965 4.605473 5.097897 6.031630 4.138473 35 H 6.406644 4.861294 5.736621 4.900060 6.528371 36 H 6.159568 5.777530 4.329359 6.398924 6.583052 37 H 7.008452 4.625873 5.935975 5.362753 7.594564 38 H 3.697149 5.684942 5.120541 5.623547 3.160193 39 H 4.698343 7.295135 3.367642 7.440012 4.283002 40 H 5.025316 8.494584 2.159903 9.968121 6.297050 41 H 5.777240 9.439751 2.140102 9.853656 5.528271 42 H 1.080585 6.936325 5.163057 8.177373 3.149564 43 H 7.617156 1.079287 9.813015 2.940813 8.493920 44 H 3.135119 8.509984 6.189962 8.513111 1.080679 45 H 9.031740 2.727613 11.339839 2.159958 9.481574 46 H 7.302293 4.030903 8.852345 2.142500 6.975216 47 H 10.748567 5.065559 13.191732 3.402125 10.819567 48 H 9.362541 5.889197 11.143587 3.402376 8.723538 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518859 8.387846 33 H 5.731775 4.917605 6.823763 6.153543 7.008311 34 H 7.067699 6.470511 8.280222 7.775340 8.595829 35 H 6.224283 4.701971 7.166605 5.886441 7.024692 36 H 7.680932 6.375563 8.741105 7.614169 8.715072 37 H 6.504493 5.571615 7.605653 6.821251 7.746807 38 H 6.955617 5.255126 7.803162 6.327448 7.532587 39 H 8.826256 7.037801 9.711301 8.112410 9.396688 40 H 11.132483 10.224384 12.368126 11.554369 12.564769 41 H 11.230631 9.507901 12.165845 10.588781 11.876850 42 H 9.167934 8.470848 10.274682 9.656033 10.499805 43 H 2.913648 4.308258 4.247042 5.307078 5.284608 44 H 9.651642 8.133023 10.353593 8.948719 10.033887 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327249 3.265166 0.000000 34 H 9.959614 2.608903 1.777350 0.000000 35 H 8.271477 3.056879 4.254524 4.738788 0.000000 36 H 9.999300 2.498745 4.718844 4.533598 1.773681 37 H 9.061976 2.475385 4.855802 4.874970 1.772259 38 H 8.700242 4.038326 2.603663 3.470057 3.477680 39 H 10.548640 4.311490 4.531880 4.585640 3.549691 40 H 13.927010 4.477941 6.132911 4.635490 6.447298 41 H 13.026645 5.789061 6.596795 6.113128 5.568040 42 H 11.771185 4.910170 3.575966 2.545159 6.840903 43 H 6.623868 5.149574 4.681492 5.390042 5.915651 44 H 11.009805 6.969150 4.770590 5.190582 7.126344 45 H 4.580014 6.836089 5.939922 7.091082 6.682256 46 H 4.595033 5.574950 4.423346 5.960509 3.854256 47 H 2.673218 8.949863 7.714392 9.121530 8.182242 48 H 2.673265 8.047485 6.637761 8.294686 6.107515 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163256 4.707226 2.416141 0.000000 40 H 4.955247 6.143331 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428779 7.184705 4.526897 5.369514 4.672741 43 H 6.811775 5.584840 6.680570 8.355616 9.334176 44 H 7.266024 8.341989 3.683773 4.666420 7.111649 45 H 7.984707 6.706406 7.484898 9.329382 11.167910 46 H 5.552138 4.969960 4.337098 6.019848 9.470243 47 H 9.723132 8.513989 8.835237 10.768345 13.269626 48 H 7.863756 7.240242 6.406027 8.085238 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484359 7.601760 0.000000 44 H 5.792653 4.165204 9.321252 0.000000 45 H 11.664993 9.218106 2.253676 10.135908 0.000000 46 H 8.490697 7.914035 4.778578 7.370081 4.288527 47 H 13.215804 11.090479 4.696741 11.287933 2.452413 48 H 10.533786 10.054163 6.327488 8.902246 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994935639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3476 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 1824. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000584 -0.000002901 -0.000002105 2 9 0.000000421 -0.000002131 -0.000000435 3 9 -0.000000250 0.000001313 0.000000378 4 8 -0.000000280 0.000001390 0.000000549 5 7 -0.000000144 -0.000001009 0.000003207 6 7 0.000000112 -0.000000170 -0.000001379 7 7 -0.000000078 0.000000364 0.000003265 8 7 0.000000237 -0.000001147 0.000005224 9 7 -0.000000383 0.000002216 -0.000000635 10 6 0.000000056 0.000000074 0.000000146 11 6 0.000000111 -0.000000351 -0.000001482 12 6 0.000000223 -0.000001290 0.000001295 13 6 -0.000000127 0.000000426 0.000000218 14 6 -0.000000090 0.000000990 -0.000002662 15 6 0.000000286 -0.000001055 -0.000001557 16 6 0.000000070 -0.000000755 0.000000070 17 6 -0.000000388 0.000001879 0.000000527 18 6 0.000000148 -0.000001150 -0.000001699 19 6 0.000000148 -0.000000431 0.000000009 20 6 -0.000000462 0.000002184 0.000000623 21 6 0.000000170 -0.000001514 0.000003797 22 6 0.000000599 -0.000002684 -0.000001870 23 6 -0.000000214 0.000001034 0.000000267 24 6 0.000000193 -0.000000440 -0.000001387 25 6 -0.000000451 0.000000488 0.000005081 26 6 0.000000325 -0.000001291 -0.000001717 27 6 -0.000000185 0.000001098 -0.000000919 28 6 0.000000128 -0.000000616 -0.000001516 29 6 -0.000000270 0.000001772 -0.000000634 30 6 -0.000000116 0.000000967 -0.000001082 31 6 -0.000000336 0.000001577 -0.000000761 32 1 0.000000294 -0.000001252 -0.000001871 33 1 0.000000230 -0.000001330 0.000001370 34 1 0.000000381 -0.000002318 0.000000972 35 1 -0.000000292 0.000001918 -0.000002285 36 1 -0.000000187 0.000001474 -0.000002596 37 1 -0.000000007 0.000000665 -0.000003807 38 1 -0.000000327 0.000001489 0.000001731 39 1 -0.000000525 0.000002758 0.000000781 40 1 0.000000260 -0.000001361 -0.000000254 41 1 -0.000000661 0.000003327 0.000000868 42 1 0.000000462 -0.000002750 0.000003430 43 1 0.000000757 -0.000003563 -0.000002146 44 1 -0.000000389 0.000001149 0.000005826 45 1 0.000000528 -0.000002448 -0.000002164 46 1 -0.000000310 0.000001708 -0.000000619 47 1 0.000000304 -0.000001245 -0.000001785 48 1 -0.000000555 0.000002943 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005826 RMS 0.000001594 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 0.000000058 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -7.50D-11 DEPred=-3.37D-12 R= 2.23D+01 Trust test= 2.23D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00288 0.00331 0.00395 0.00548 Eigenvalues --- 0.00877 0.01017 0.01264 0.01531 0.01594 Eigenvalues --- 0.01845 0.01903 0.02057 0.02118 0.02147 Eigenvalues --- 0.02173 0.02185 0.02201 0.02217 0.02224 Eigenvalues --- 0.02232 0.02237 0.02263 0.02272 0.02287 Eigenvalues --- 0.02303 0.02307 0.02315 0.02366 0.02501 Eigenvalues --- 0.02536 0.02742 0.02972 0.03426 0.03921 Eigenvalues --- 0.04940 0.05032 0.05504 0.05588 0.05688 Eigenvalues --- 0.05826 0.05892 0.06642 0.06690 0.07398 Eigenvalues --- 0.07639 0.08233 0.08502 0.09369 0.12443 Eigenvalues --- 0.14479 0.14852 0.15439 0.15977 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16082 0.16090 0.16153 0.16635 0.17284 Eigenvalues --- 0.17897 0.19141 0.20593 0.21937 0.22206 Eigenvalues --- 0.22759 0.22972 0.23140 0.23925 0.24134 Eigenvalues --- 0.24214 0.24611 0.24847 0.24985 0.25080 Eigenvalues --- 0.25087 0.25846 0.26198 0.26811 0.27503 Eigenvalues --- 0.28095 0.29172 0.29564 0.30872 0.31671 Eigenvalues --- 0.32484 0.32508 0.34046 0.34577 0.34692 Eigenvalues --- 0.34769 0.34813 0.34971 0.35084 0.35283 Eigenvalues --- 0.35510 0.35538 0.35581 0.35622 0.35636 Eigenvalues --- 0.35695 0.35743 0.35788 0.36085 0.36196 Eigenvalues --- 0.36468 0.40687 0.42124 0.42479 0.42842 Eigenvalues --- 0.43280 0.44148 0.45607 0.46256 0.46375 Eigenvalues --- 0.46777 0.47179 0.47762 0.47911 0.48148 Eigenvalues --- 0.48651 0.49328 0.49897 0.50547 0.52597 Eigenvalues --- 0.52865 0.53604 0.55594 0.56634 0.61869 Eigenvalues --- 0.63566 0.66500 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.10919958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41709 0.58291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 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0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.145721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742104 2.564955 2 9 0 -3.544088 -1.096303 1.742073 3 9 0 -7.012073 -1.095452 -1.396280 4 8 0 -0.865236 0.259249 -1.277723 5 7 0 -2.115856 2.041382 0.697993 6 7 0 1.541439 -1.027597 0.241455 7 7 0 -1.825198 2.732955 -0.428580 8 7 0 -3.466542 3.760643 0.715335 9 7 0 8.631453 0.989111 -1.646292 10 6 0 -1.554564 -0.222019 -0.147402 11 6 0 -0.891112 -1.573634 0.259086 12 6 0 -1.418854 0.803648 1.001160 13 6 0 -3.034126 -0.459191 -0.479890 14 6 0 -0.807401 -2.533734 -0.931442 15 6 0 0.474800 -1.398876 0.874058 16 6 0 -3.958745 -0.882443 0.470415 17 6 0 -3.520406 -0.262427 -1.771216 18 6 0 2.647324 -0.984045 1.066489 19 6 0 -5.295155 -1.103953 0.198082 20 6 0 -4.854927 -0.471516 -2.097396 21 6 0 -3.096802 2.668759 1.361314 22 6 0 2.403778 -1.338326 2.362189 23 6 0 -5.719135 -0.888639 -1.101609 24 6 0 3.943458 -0.568811 0.499216 25 6 0 -2.662878 3.751175 -0.373890 26 6 0 5.124087 -0.627929 1.248154 27 6 0 4.002211 -0.102753 -0.818182 28 6 0 6.330484 -0.227879 0.702087 29 6 0 5.204154 0.298935 -1.375126 30 6 0 6.375549 0.238913 -0.615445 31 6 0 7.623699 0.653855 -1.186119 32 1 0 -1.536253 -2.013697 1.023185 33 1 0 -0.361580 1.030397 1.145479 34 1 0 -1.832994 0.414645 1.929546 35 1 0 -0.149583 -2.126558 -1.698748 36 1 0 -1.795156 -2.698601 -1.365875 37 1 0 -0.410398 -3.497927 -0.606858 38 1 0 -1.056859 1.213244 -1.356964 39 1 0 -2.821403 0.056147 -2.533929 40 1 0 -5.975928 -1.431710 0.973075 41 1 0 -5.224434 -0.316805 -3.103687 42 1 0 -3.499171 2.303533 2.295324 43 1 0 3.089953 -1.379110 3.194272 44 1 0 -2.689058 4.508815 -1.144062 45 1 0 5.108152 -0.995907 2.267406 46 1 0 3.089250 -0.058938 -1.398326 47 1 0 7.239655 -0.278069 1.289789 48 1 0 5.240061 0.660368 -2.396316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623217 4.258279 6.295465 0.000000 5 N 5.099218 3.602086 6.180505 2.939984 0.000000 6 N 2.557090 5.302751 8.709154 3.123453 4.796131 7 N 5.967310 4.725414 6.518958 2.785999 1.353484 8 N 7.173823 4.964890 6.372704 4.795710 2.186438 9 N 9.345741 12.809129 15.783784 9.531823 11.050231 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358857 2.392051 3.842002 12 C 3.690745 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912644 14 C 3.907782 4.086973 6.386133 2.814961 5.029791 15 C 1.746878 4.122677 7.829418 3.029065 4.310206 16 C 5.222990 1.354544 3.585071 3.732191 3.463638 17 C 6.261882 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229173 9.969032 4.402179 5.654811 19 C 6.521436 2.334567 2.343047 4.864207 4.500109 20 C 7.398971 4.104898 2.352476 4.138058 4.650953 21 C 5.973861 3.810609 6.091220 4.213092 1.340094 22 C 1.716314 5.985001 10.141171 5.146616 5.883798 23 C 7.483048 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608304 11.130764 5.192950 6.600599 25 C 7.102610 5.362078 6.591705 4.030134 2.090827 26 C 4.703768 8.694860 12.429722 6.560420 7.735934 27 C 4.972217 8.030485 11.074029 4.902475 6.657841 28 C 6.076777 9.967091 13.534388 7.478992 8.745869 29 C 6.288667 9.391238 12.295567 6.070300 7.804901 30 C 6.760815 10.282991 13.476597 7.271037 8.779406 31 C 8.190625 11.677193 14.741440 8.498595 10.016688 32 H 2.769234 2.321598 6.056533 3.303138 4.109180 33 H 3.306488 3.873905 7.430265 2.592344 2.073601 34 H 3.422992 2.290404 6.337536 3.353696 2.059856 35 H 4.374087 4.941998 6.946109 2.526161 5.194451 36 H 4.778492 3.909663 5.457769 3.101838 5.179753 37 H 3.805945 4.594049 7.069454 3.843605 5.940973 38 H 5.231928 4.596124 6.387191 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333644 3.858014 40 H 6.916771 2.572489 2.607779 5.834775 5.199826 41 H 8.356735 5.187733 2.591753 4.761155 5.447667 42 H 5.871831 3.444850 6.125481 4.887062 2.129260 43 H 2.452044 6.797011 11.099755 6.190838 6.710561 44 H 8.040162 6.362248 7.082364 4.626338 3.132084 45 H 4.433534 8.668756 12.662242 7.058662 7.992152 46 H 4.901231 7.412112 10.154363 3.969098 5.991580 47 H 6.775762 10.824195 14.525662 8.518807 9.656898 48 H 7.110882 9.867798 12.417639 6.219871 8.098856 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944903 2.249154 0.000000 9 N 7.609139 10.670772 12.634088 0.000000 10 C 3.222638 2.980633 4.501285 10.366699 0.000000 11 C 2.493145 4.460057 5.941003 10.043773 1.559572 12 C 3.562857 2.435466 3.608121 10.394811 1.545835 13 C 4.666821 3.413786 4.407102 11.812866 1.534895 14 C 3.026745 5.387652 7.028662 10.100169 2.552841 15 C 1.294509 4.904986 6.494614 8.864854 2.558650 16 C 5.506861 4.293171 4.675521 12.903343 2.568647 17 C 5.500783 3.694416 4.729791 12.216777 2.550087 18 C 1.380420 6.004562 7.746918 6.860199 4.439603 19 C 6.837158 5.211062 5.222611 14.203276 3.858652 20 C 6.833224 4.715171 5.267849 13.572744 3.841501 21 C 6.035761 2.196546 1.321441 12.223702 3.607121 22 C 2.310345 6.499843 7.948099 7.763299 4.817952 23 C 7.385057 5.360192 5.476430 14.483163 4.324182 24 C 2.458987 6.711174 8.584811 5.385873 5.546766 25 C 6.394653 1.319648 1.353654 11.696577 4.131093 26 C 3.742798 7.899337 9.661385 4.826412 6.834962 27 C 2.834355 6.492436 8.547501 4.827817 5.598385 28 C 4.877159 8.749862 10.577817 3.505768 7.930677 29 C 4.217641 7.498812 9.567362 3.506602 6.889046 30 C 5.070201 8.573646 10.537567 2.591244 7.957274 31 C 6.469863 9.704544 11.673093 1.157465 9.278286 32 H 3.325009 4.972104 6.096211 10.932759 2.140262 33 H 2.945180 2.741995 4.156929 9.416493 2.159467 34 H 4.039370 3.306868 3.916439 11.073450 2.190108 35 H 2.798511 5.294891 7.175593 9.317551 2.829826 36 H 4.063081 5.511916 6.989048 11.063093 2.770563 37 H 3.260649 6.391973 7.985928 10.147365 3.500255 38 H 3.785164 1.939526 4.073111 9.695223 1.941837 39 H 5.283148 3.548270 4.969628 11.525027 2.716205 40 H 7.563688 6.044636 5.772691 15.036523 4.718822 41 H 7.581045 5.292640 5.856679 13.993393 4.713444 42 H 6.381422 3.225870 2.149558 12.822483 4.015821 43 H 3.352698 7.361578 8.691940 7.729667 5.837566 44 H 7.104127 2.100440 2.149791 11.865687 4.966004 45 H 4.102063 8.321304 9.927693 5.627697 7.128954 46 H 2.454159 5.734707 7.876241 5.645876 4.812111 47 H 5.842128 9.705185 11.457044 3.487609 8.911057 48 H 4.846325 7.621383 9.751872 3.488861 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823995 4.481736 17 C 3.571355 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442288 5.911483 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843556 5.816899 20 C 4.741256 4.799343 2.435528 4.689846 6.172158 21 C 4.906921 2.534533 3.630157 6.128949 5.435018 22 C 3.915956 4.588352 6.198475 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182704 6.521383 24 C 4.943723 5.557876 7.046796 5.336512 3.586237 25 C 5.647425 3.482280 4.228031 6.576757 6.158362 26 C 6.168892 6.702276 8.340925 6.600400 4.727597 27 C 5.221935 5.789605 7.053476 5.390257 4.121437 28 C 7.359263 7.823410 9.441742 7.676899 5.974097 29 C 6.582509 7.054481 8.321385 6.660305 5.505286 30 C 7.540192 7.980292 9.436509 7.705984 6.302365 31 C 8.919211 9.304536 10.739034 9.017152 7.717822 32 H 1.092570 2.819877 2.630465 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149143 2.583519 34 H 2.762396 1.088455 2.830493 4.234386 3.119107 35 H 2.165341 4.181706 3.547719 1.089622 2.745670 36 H 2.173325 4.243844 2.708315 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779305 3.761198 39 H 3.766052 3.875920 2.128356 3.651254 4.959478 40 H 5.136660 5.075877 3.422148 5.617411 6.451572 41 H 5.627214 5.708557 3.420823 5.398482 7.033818 42 H 5.097123 2.872669 3.943441 6.407557 5.614292 43 H 4.949953 5.468411 7.200698 5.791721 3.496113 44 H 6.495969 4.465832 5.024070 7.292690 6.998830 45 H 6.352817 6.887931 8.610017 6.898646 4.855075 46 H 4.569967 5.179246 6.204793 4.639664 3.714096 47 H 8.297603 8.730590 10.426655 8.647370 6.869665 48 H 7.045083 7.476933 8.566695 6.994279 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827459 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761341 4.310920 6.813581 4.518763 4.991494 22 C 6.653446 7.303325 1.365162 8.000742 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807560 1.474510 9.258997 9.174063 25 C 4.884930 4.335536 7.259149 5.552324 5.060304 26 C 9.119621 9.163921 2.508819 10.482836 10.526057 27 C 8.102174 7.584428 2.482817 9.406180 8.956633 28 C 10.312631 10.156695 3.777598 11.669491 11.532991 29 C 9.421273 8.751569 3.760971 10.708808 10.114365 30 C 10.451515 9.975825 4.268980 11.775842 11.350087 31 C 11.800734 11.197008 5.702742 13.111167 12.562364 32 H 2.730157 3.848699 4.308639 3.954463 4.809361 33 H 4.129681 4.489620 3.621839 5.458313 5.741268 34 H 2.886229 4.123278 4.772259 4.158204 5.112105 35 H 4.556622 3.852620 4.095676 5.578584 5.003833 36 H 3.369200 3.012596 5.347122 4.151971 3.854508 37 H 4.537845 4.636414 4.297599 5.499081 5.579847 38 H 4.018976 2.901426 4.941880 5.074517 4.220424 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700263 4.808466 7.077966 4.385766 5.369820 43 H 7.572993 8.342655 2.208949 8.908586 9.588879 44 H 5.769255 4.883565 7.970886 6.332160 5.513939 45 H 9.243954 9.555129 2.738251 10.607666 10.889878 46 H 7.337887 6.623293 2.669538 8.598769 7.985541 47 H 11.244590 11.186998 4.651642 12.609337 12.561424 48 H 9.757891 8.831086 4.627893 10.992475 10.162642 21 22 23 24 25 21 C 0.000000 22 C 6.878580 0.000000 23 C 5.059418 8.842049 0.000000 24 C 7.796815 2.536421 9.799522 0.000000 25 C 2.090657 7.685060 5.603406 7.941553 0.000000 26 C 8.857989 3.024205 11.097964 1.399388 9.079889 27 C 7.926378 3.767809 9.757178 1.398642 7.711910 28 C 9.884271 4.405457 12.201772 2.419770 9.892985 29 C 9.055939 4.948762 10.991059 2.419813 8.649313 30 C 9.976831 5.208546 12.156854 2.794630 9.699870 31 C 11.201713 6.618674 13.431963 4.228409 10.773428 32 H 4.947226 4.215792 4.824625 5.691175 6.037786 33 H 3.195661 3.839068 6.118456 4.637723 3.873898 34 H 2.645965 4.605467 5.097895 6.031619 4.138473 35 H 6.406648 4.861294 5.736630 4.900062 6.528372 36 H 6.159578 5.777530 4.329366 6.398926 6.583053 37 H 7.008458 4.625874 5.935978 5.362759 7.594565 38 H 3.697151 5.684947 5.120541 5.623548 3.160194 39 H 4.698351 7.295139 3.367642 7.440019 4.283004 40 H 5.025330 8.494577 2.159903 9.968116 6.297056 41 H 5.777252 9.439753 2.140102 9.853662 5.528275 42 H 1.080585 6.936311 5.163077 8.177352 3.149564 43 H 7.617146 1.079287 9.813011 2.940813 8.493919 44 H 3.135119 8.509984 6.189966 8.513102 1.080679 45 H 9.031725 2.727613 11.339838 2.159958 9.481569 46 H 7.302272 4.030902 8.852349 2.142500 6.975199 47 H 10.748547 5.065559 13.191733 3.402125 10.819556 48 H 9.362515 5.889197 11.143593 3.402376 8.723516 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731765 4.917588 6.823751 6.153525 7.008295 34 H 7.067689 6.470497 8.280210 7.775326 8.595815 35 H 6.224284 4.701976 7.166607 5.886446 7.024696 36 H 7.680934 6.375567 8.741107 7.614174 8.715076 37 H 6.504497 5.571623 7.605659 6.821260 7.746814 38 H 6.955620 5.255124 7.803164 6.327446 7.532586 39 H 8.826263 7.037808 9.711308 8.112418 9.396696 40 H 11.132477 10.224382 12.368121 11.554367 12.564766 41 H 11.230637 9.507909 12.165852 10.588791 11.876859 42 H 9.167911 8.470824 10.274656 9.656006 10.499777 43 H 2.913648 4.308258 4.247041 5.307078 5.284608 44 H 9.651635 8.133009 10.353583 8.948702 10.033872 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327233 3.265169 0.000000 34 H 9.959600 2.608906 1.777350 0.000000 35 H 8.271481 3.056879 4.254520 4.738787 0.000000 36 H 9.999304 2.498746 4.718842 4.533600 1.773681 37 H 9.061984 2.475384 4.855800 4.874971 1.772259 38 H 8.700240 4.038326 2.603664 3.470057 3.477677 39 H 10.548649 4.311488 4.531880 4.585638 3.549697 40 H 13.927008 4.477939 6.132911 4.635489 6.447305 41 H 13.026656 5.789058 6.596796 6.113126 5.568049 42 H 11.771155 4.910180 3.575960 2.545159 6.840910 43 H 6.623868 5.149573 4.681491 5.390037 5.915650 44 H 11.009788 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836088 5.939916 7.091074 6.682255 46 H 4.595033 5.574950 4.423327 5.960495 3.854263 47 H 2.673218 8.949863 7.714382 9.121519 8.182244 48 H 2.673265 8.047486 6.637741 8.294671 6.107521 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980916 4.814115 0.000000 39 H 3.163253 4.707227 2.416141 0.000000 40 H 4.955255 6.143335 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428794 7.184714 4.526900 5.369525 4.672762 43 H 6.811775 5.584840 6.680576 8.355620 9.334167 44 H 7.266024 8.341989 3.683773 4.666422 7.111653 45 H 7.984708 6.706407 7.484903 9.329388 11.167903 46 H 5.552143 4.969970 4.337093 6.019855 9.470242 47 H 9.723134 8.513993 8.835240 10.768352 13.269620 48 H 7.863762 7.240253 6.406022 8.085247 11.896553 41 42 43 44 45 41 H 0.000000 42 H 6.244359 0.000000 43 H 10.484360 7.601745 0.000000 44 H 5.792656 4.165204 9.321254 0.000000 45 H 11.664997 9.218085 2.253676 10.135905 0.000000 46 H 8.490706 7.914013 4.778578 7.370065 4.288527 47 H 13.215811 11.090453 4.696741 11.287924 2.452413 48 H 10.533798 10.054135 6.327488 8.902225 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995160892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1328 382. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000623 -0.000002914 -0.000002059 2 9 0.000000415 -0.000002149 -0.000000392 3 9 -0.000000233 0.000001301 0.000000362 4 8 -0.000000266 0.000001433 0.000000600 5 7 0.000000142 -0.000000895 0.000002789 6 7 0.000000127 -0.000000288 -0.000001409 7 7 -0.000000096 0.000000479 0.000003786 8 7 -0.000000151 -0.000000964 0.000005073 9 7 -0.000000430 0.000002149 -0.000000642 10 6 -0.000000059 0.000000134 0.000000185 11 6 0.000000116 -0.000000383 -0.000001484 12 6 0.000000167 -0.000001154 0.000001334 13 6 -0.000000099 0.000000402 0.000000211 14 6 -0.000000105 0.000000986 -0.000002644 15 6 0.000000199 -0.000000983 -0.000001582 16 6 0.000000130 -0.000000711 -0.000000070 17 6 -0.000000373 0.000001874 0.000000577 18 6 0.000000271 -0.000001145 -0.000001588 19 6 0.000000137 -0.000000461 0.000000019 20 6 -0.000000429 0.000002190 0.000000621 21 6 0.000000200 -0.000001790 0.000003827 22 6 0.000000579 -0.000002612 -0.000001963 23 6 -0.000000243 0.000001020 0.000000276 24 6 0.000000128 -0.000000435 -0.000001390 25 6 -0.000000148 0.000000222 0.000004966 26 6 0.000000294 -0.000001239 -0.000001715 27 6 -0.000000178 0.000001061 -0.000000906 28 6 0.000000152 -0.000000614 -0.000001426 29 6 -0.000000388 0.000001716 -0.000000718 30 6 -0.000000185 0.000000898 -0.000001013 31 6 -0.000000143 0.000001686 -0.000000823 32 1 0.000000307 -0.000001243 -0.000001871 33 1 0.000000191 -0.000001359 0.000001349 34 1 0.000000406 -0.000002300 0.000000967 35 1 -0.000000286 0.000001918 -0.000002300 36 1 -0.000000184 0.000001473 -0.000002596 37 1 -0.000000004 0.000000656 -0.000003810 38 1 -0.000000328 0.000001501 0.000001697 39 1 -0.000000556 0.000002776 0.000000790 40 1 0.000000256 -0.000001373 -0.000000247 41 1 -0.000000666 0.000003329 0.000000864 42 1 0.000000360 -0.000002806 0.000003518 43 1 0.000000744 -0.000003559 -0.000002153 44 1 -0.000000414 0.000001196 0.000005840 45 1 0.000000532 -0.000002402 -0.000002142 46 1 -0.000000280 0.000001687 -0.000000630 47 1 0.000000301 -0.000001215 -0.000001782 48 1 -0.000000533 0.000002907 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000062 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= 3.32D-11 DEPred=-1.15D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00121 0.00174 0.00308 0.00367 0.00586 Eigenvalues --- 0.00677 0.01019 0.01294 0.01538 0.01562 Eigenvalues --- 0.01837 0.01902 0.02063 0.02119 0.02144 Eigenvalues --- 0.02173 0.02185 0.02201 0.02215 0.02222 Eigenvalues --- 0.02234 0.02238 0.02261 0.02270 0.02282 Eigenvalues --- 0.02303 0.02307 0.02315 0.02365 0.02499 Eigenvalues --- 0.02532 0.02743 0.02943 0.03325 0.03925 Eigenvalues --- 0.04937 0.05059 0.05506 0.05599 0.05689 Eigenvalues --- 0.05886 0.05940 0.06705 0.06945 0.07412 Eigenvalues --- 0.07618 0.08297 0.08519 0.09376 0.12573 Eigenvalues --- 0.14701 0.15142 0.15750 0.15980 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16013 Eigenvalues --- 0.16069 0.16088 0.16158 0.16643 0.17429 Eigenvalues --- 0.17993 0.19270 0.20578 0.21926 0.22276 Eigenvalues --- 0.22757 0.23210 0.23248 0.24073 0.24173 Eigenvalues --- 0.24270 0.24621 0.24895 0.24974 0.25060 Eigenvalues --- 0.25265 0.25806 0.26218 0.26891 0.27520 Eigenvalues --- 0.28513 0.29092 0.29562 0.31239 0.31831 Eigenvalues --- 0.32423 0.33163 0.34052 0.34577 0.34690 Eigenvalues --- 0.34762 0.34804 0.34956 0.35116 0.35347 Eigenvalues --- 0.35517 0.35544 0.35595 0.35630 0.35650 Eigenvalues --- 0.35701 0.35761 0.35797 0.36168 0.36279 Eigenvalues --- 0.36406 0.40637 0.42153 0.42796 0.43134 Eigenvalues --- 0.43293 0.44573 0.45548 0.46244 0.46434 Eigenvalues --- 0.46839 0.47179 0.47785 0.47967 0.48165 Eigenvalues --- 0.48738 0.49297 0.49974 0.50531 0.52544 Eigenvalues --- 0.52925 0.53619 0.55559 0.56599 0.61953 Eigenvalues --- 0.63498 0.66381 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.59455418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54551 0.45449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 -0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 1.92802 A55 2.14382 0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 0.00000 -0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 -0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 -0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 -0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38825 -0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 -0.00000 -0.00000 -0.00001 3.11539 D9 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97965 -0.00000 -0.00000 -0.00001 -0.00001 -0.97966 D11 1.10999 -0.00000 -0.00000 -0.00001 -0.00001 1.10998 D12 -3.11383 -0.00000 -0.00000 -0.00001 -0.00001 -3.11384 D13 2.12970 -0.00000 -0.00001 -0.00001 -0.00002 2.12968 D14 -2.06385 -0.00000 -0.00001 -0.00001 -0.00002 -2.06387 D15 -0.00448 -0.00000 -0.00001 -0.00001 -0.00002 -0.00450 D16 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00000 0.00001 -3.11645 D19 0.03061 -0.00000 0.00000 0.00000 0.00001 0.03062 D20 -0.00667 0.00000 -0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 -0.00000 -0.00000 -0.00000 -0.00000 -3.13382 D24 0.00461 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14136 -0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12535 0.00000 -0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 0.00000 -0.00000 -0.00000 -0.00000 -0.97770 D56 -3.06678 0.00000 -0.00000 -0.00000 -0.00000 -3.06679 D57 -1.07383 -0.00000 -0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 -0.00000 -0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 -0.00000 -0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 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 0.000014 0.000004 NO Predicted change in Energy=-1.310778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742087 2.564965 2 9 0 -3.544095 -1.096303 1.742071 3 9 0 -7.012064 -1.095459 -1.396300 4 8 0 -0.865230 0.259257 -1.277711 5 7 0 -2.115866 2.041384 0.698000 6 7 0 1.541441 -1.027594 0.241460 7 7 0 -1.825198 2.732963 -0.428566 8 7 0 -3.466570 3.760631 0.715327 9 7 0 8.631456 0.989091 -1.646309 10 6 0 -1.554563 -0.222014 -0.147394 11 6 0 -0.891110 -1.573628 0.259096 12 6 0 -1.418861 0.803653 1.001170 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807399 -2.533730 -0.931430 15 6 0 0.474803 -1.398868 0.874066 16 6 0 -3.958746 -0.882443 0.470411 17 6 0 -3.520397 -0.262425 -1.771217 18 6 0 2.647327 -0.984040 1.066491 19 6 0 -5.295154 -1.103956 0.198071 20 6 0 -4.854916 -0.471517 -2.097405 21 6 0 -3.096828 2.668749 1.361308 22 6 0 2.403783 -1.338313 2.362194 23 6 0 -5.719128 -0.888643 -1.101622 24 6 0 3.943461 -0.568812 0.499214 25 6 0 -2.662888 3.751175 -0.373886 26 6 0 5.124094 -0.627944 1.248145 27 6 0 4.002211 -0.102744 -0.818181 28 6 0 6.330491 -0.227899 0.702074 29 6 0 5.204153 0.298939 -1.375128 30 6 0 6.375552 0.238903 -0.615455 31 6 0 7.623701 0.653840 -1.186133 32 1 0 -1.536250 -2.013690 1.023196 33 1 0 -0.361588 1.030406 1.145493 34 1 0 -1.833003 0.414648 1.929554 35 1 0 -0.149585 -2.126553 -1.698739 36 1 0 -1.795155 -2.698601 -1.365861 37 1 0 -0.410393 -3.497921 -0.606846 38 1 0 -1.056854 1.213252 -1.356952 39 1 0 -2.821391 0.056152 -2.533927 40 1 0 -5.975930 -1.431715 0.973061 41 1 0 -5.224418 -0.316807 -3.103697 42 1 0 -3.499207 2.303516 2.295311 43 1 0 3.089959 -1.379093 3.194276 44 1 0 -2.689065 4.508817 -1.144055 45 1 0 5.108162 -0.995930 2.267394 46 1 0 3.089246 -0.058919 -1.398319 47 1 0 7.239665 -0.278100 1.289771 48 1 0 5.240057 0.660378 -2.396316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623211 4.258279 6.295465 0.000000 5 N 5.099216 3.602083 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709151 3.123449 4.796139 7 N 5.967303 4.725415 6.518965 2.786002 1.353484 8 N 7.173824 4.964878 6.372685 4.795705 2.186438 9 N 9.345741 12.809138 15.783776 9.531819 11.050250 10 C 3.869025 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690742 2.945401 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086968 6.386125 2.814965 5.029791 15 C 1.746878 4.122683 7.829418 3.029060 4.310209 16 C 5.222997 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229183 9.969032 4.402174 5.654820 19 C 6.521444 2.334567 2.343047 4.864207 4.500108 20 C 7.398974 4.104898 2.352476 4.138057 4.650953 21 C 5.973864 3.810596 6.091202 4.213087 1.340094 22 C 1.716314 5.985012 10.141175 5.146609 5.883802 23 C 7.483054 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608313 11.130762 5.192944 6.600612 25 C 7.102605 5.362074 6.591701 4.030132 2.090827 26 C 4.703768 8.694873 12.429722 6.560417 7.735954 27 C 4.972217 8.030490 11.074021 4.902468 6.657849 28 C 6.076777 9.967104 13.534386 7.478989 8.745891 29 C 6.288667 9.391244 12.295558 6.070294 7.804912 30 C 6.760815 10.283000 13.476591 7.271033 8.779423 31 C 8.190625 11.677202 14.741433 8.498591 10.016706 32 H 2.769236 2.321599 6.056537 3.303139 4.109177 33 H 3.306482 3.873906 7.430265 2.592342 2.073600 34 H 3.422993 2.290405 6.337539 3.353696 2.059856 35 H 4.374090 4.941992 6.946096 2.526164 5.194451 36 H 4.778493 3.909653 5.457759 3.101847 5.179752 37 H 3.805947 4.594047 7.069450 3.843608 5.940973 38 H 5.231921 4.596124 6.387192 0.976271 2.455634 39 H 6.478657 4.487161 4.492454 2.333644 3.858014 40 H 6.916781 2.572489 2.607779 5.834775 5.199824 41 H 8.356737 5.187732 2.591753 4.761155 5.447666 42 H 5.871837 3.444830 6.125453 4.887055 2.129260 43 H 2.452044 6.797024 11.099761 6.190830 6.710564 44 H 8.040157 6.362246 7.082363 4.626337 3.132084 45 H 4.433534 8.668771 12.662245 7.058660 7.992175 46 H 4.901231 7.412113 10.154353 3.969089 5.991579 47 H 6.775763 10.824209 14.525661 8.518805 9.656923 48 H 7.110881 9.867801 12.417627 6.219864 8.098862 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944913 2.249154 0.000000 9 N 7.609139 10.670782 12.634120 0.000000 10 C 3.222640 2.980636 4.501279 10.366701 0.000000 11 C 2.493145 4.460059 5.940998 10.043772 1.559572 12 C 3.562866 2.435465 3.608121 10.394826 1.545835 13 C 4.666821 3.413791 4.407089 11.812865 1.534895 14 C 3.026742 5.387656 7.028654 10.100164 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293175 4.675507 12.903346 2.568647 17 C 5.500778 3.694423 4.729776 12.216769 2.550087 18 C 1.380420 6.004564 7.746932 6.860199 4.439604 19 C 6.837160 5.211067 5.222593 14.203276 3.858652 20 C 6.833220 4.715179 5.267831 13.572733 3.841501 21 C 6.035773 2.196547 1.321441 12.223734 3.607114 22 C 2.310345 6.499839 7.948109 7.763299 4.817951 23 C 7.385055 5.360199 5.476411 14.483156 4.324182 24 C 2.458987 6.711178 8.584832 5.385873 5.546768 25 C 6.394659 1.319648 1.353654 11.696597 4.131091 26 C 3.742798 7.899348 9.661417 4.826413 6.834966 27 C 2.834355 6.492436 8.547514 4.827817 5.598384 28 C 4.877158 8.749875 10.577852 3.505768 7.930681 29 C 4.217642 7.498815 9.567379 3.506602 6.889046 30 C 5.070201 8.573655 10.537595 2.591244 7.957276 31 C 6.469863 9.704553 11.673124 1.157465 9.278288 32 H 3.325009 4.972104 6.096204 10.932758 2.140261 33 H 2.945192 2.741991 4.156932 9.416512 2.159467 34 H 4.039381 3.306868 3.916439 11.073467 2.190109 35 H 2.798509 5.294896 7.175587 9.317546 2.829825 36 H 4.063079 5.511924 6.989038 11.063089 2.770565 37 H 3.260643 6.391977 7.985921 10.147354 3.500255 38 H 3.785162 1.939529 4.073108 9.695222 1.941837 39 H 5.283141 3.548277 4.969616 11.525014 2.716206 40 H 7.563691 6.044640 5.772674 15.036526 4.718822 41 H 7.581038 5.292648 5.856661 13.993377 4.713444 42 H 6.381436 3.225870 2.149558 12.822522 4.015812 43 H 3.352698 7.361573 8.691951 7.729667 5.837565 44 H 7.104131 2.100440 2.149791 11.865704 4.966003 45 H 4.102062 8.321318 9.927730 5.627697 7.128959 46 H 2.454161 5.734700 7.876242 5.645876 4.812107 47 H 5.842127 9.705200 11.457085 3.487609 8.911062 48 H 4.846325 7.621382 9.751884 3.488861 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442297 5.911483 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843549 5.816902 20 C 4.741255 4.799343 2.435528 4.689841 6.172156 21 C 4.906916 2.534533 3.630143 6.128941 5.435022 22 C 3.915956 4.588356 6.198477 4.752754 2.437039 23 C 5.062658 5.077194 2.789307 5.182697 6.521384 24 C 4.943722 5.557888 7.046796 5.336508 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158363 26 C 6.168891 6.702292 8.340928 6.600392 4.727596 27 C 5.221935 5.789612 7.053473 5.390256 4.121437 28 C 7.359262 7.823427 9.441743 7.676892 5.974097 29 C 6.582509 7.054491 8.321381 6.660303 5.505286 30 C 7.540191 7.980306 9.436508 7.705980 6.302365 31 C 8.919210 9.304551 10.739033 9.017147 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830494 4.234386 3.119112 35 H 2.165341 4.181708 3.547711 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717111 38 H 3.225799 2.420652 2.734207 3.779308 3.761194 39 H 3.766051 3.875921 2.128356 3.651252 4.959475 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627214 5.708557 3.420823 5.398476 7.033816 42 H 5.097115 2.872669 3.943422 6.407545 5.614297 43 H 4.949953 5.468414 7.200701 5.791721 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352816 6.887950 8.610021 6.898636 4.855074 46 H 4.569967 5.179248 6.204786 4.639668 3.714096 47 H 8.297601 8.730610 10.426658 8.647361 6.869665 48 H 7.045083 7.476940 8.566689 6.994280 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827455 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761325 4.310906 6.813597 4.518746 4.991477 22 C 6.653453 7.303324 1.365162 8.000749 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908481 7.807555 1.474510 9.259000 9.174057 25 C 4.884926 4.335532 7.259155 5.552320 5.060300 26 C 9.119628 9.163917 2.508819 10.482842 10.526053 27 C 8.102174 7.584418 2.482817 9.406178 8.956623 28 C 10.312637 10.156690 3.777598 11.669495 11.532985 29 C 9.421273 8.751559 3.760970 10.708805 10.114353 30 C 10.451518 9.975817 4.268980 11.775843 11.350078 31 C 11.800737 11.196999 5.702742 13.111167 12.562354 32 H 2.730160 3.848703 4.308640 3.954466 4.809364 33 H 4.129682 4.489619 3.621851 5.458313 5.741267 34 H 2.886230 4.123280 4.772270 4.158206 5.112107 35 H 4.556614 3.852610 4.095675 5.578573 5.003820 36 H 3.369191 3.012595 5.347121 4.151960 3.854503 37 H 4.537842 4.636412 4.297593 5.499077 5.579844 38 H 4.018976 2.901428 4.941875 5.074518 4.220426 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700239 4.808445 7.077987 4.385739 5.369796 43 H 7.573001 8.342654 2.208949 8.908595 9.588880 44 H 5.769253 4.883564 7.970889 6.332158 5.513939 45 H 9.243963 9.555127 2.738251 10.607675 10.889876 46 H 7.337884 6.623281 2.669538 8.598763 7.985528 47 H 11.244598 11.186994 4.651642 12.609343 12.561419 48 H 9.757889 8.831074 4.627893 10.992470 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059399 8.842053 0.000000 24 C 7.796838 2.536421 9.799520 0.000000 25 C 2.090657 7.685062 5.603402 7.941564 0.000000 26 C 8.858021 3.024205 11.097965 1.399388 9.079909 27 C 7.926392 3.767809 9.757171 1.398642 7.711915 28 C 9.884306 4.405457 12.201771 2.419770 9.893007 29 C 9.055958 4.948762 10.991051 2.419813 8.649321 30 C 9.976859 5.208546 12.156849 2.794630 9.699887 31 C 11.201744 6.618674 13.431957 4.228409 10.773447 32 H 4.947217 4.215793 4.824629 5.691174 6.037783 33 H 3.195667 3.839071 6.118456 4.637738 3.873897 34 H 2.645965 4.605476 5.097898 6.031633 4.138473 35 H 6.406642 4.861295 5.736617 4.900060 6.528371 36 H 6.159566 5.777530 4.329357 6.398923 6.583053 37 H 7.008450 4.625872 5.935974 5.362751 7.594563 38 H 3.697148 5.684940 5.120542 5.623545 3.160193 39 H 4.698339 7.295134 3.367642 7.440010 4.283002 40 H 5.025312 8.494586 2.159903 9.968121 6.297051 41 H 5.777236 9.439751 2.140102 9.853653 5.528271 42 H 1.080585 6.936331 5.163049 8.177379 3.149564 43 H 7.617160 1.079287 9.813016 2.940813 8.493920 44 H 3.135119 8.509983 6.189965 8.513110 1.080679 45 H 9.031762 2.727615 11.339841 2.159958 9.481592 46 H 7.302276 4.030901 8.852340 2.142500 6.975194 47 H 10.748587 5.065560 13.191733 3.402125 10.819583 48 H 9.362529 5.889196 11.143582 3.402376 8.723519 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731785 4.917599 6.823772 6.153539 7.008314 34 H 7.067709 6.470507 8.280230 7.775337 8.595832 35 H 6.224279 4.701977 7.166601 5.886446 7.024692 36 H 7.680927 6.375568 8.741100 7.614173 8.715072 37 H 6.504483 5.571621 7.605645 6.821256 7.746804 38 H 6.955620 5.255117 7.803164 6.327440 7.532584 39 H 8.826255 7.037796 9.711299 8.112405 9.396685 40 H 11.132485 10.224382 12.368128 11.554367 12.564769 41 H 11.230629 9.507896 12.165842 10.588776 11.876846 42 H 9.167951 8.470843 10.274698 9.656030 10.499811 43 H 2.913650 4.308257 4.247042 5.307077 5.284608 44 H 9.651652 8.133010 10.353601 8.948707 10.033885 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327252 3.265165 0.000000 34 H 9.959617 2.608902 1.777350 0.000000 35 H 8.271477 3.056879 4.254526 4.738788 0.000000 36 H 9.999300 2.498745 4.718845 4.533597 1.773681 37 H 9.061974 2.475385 4.855802 4.874970 1.772259 38 H 8.700239 4.038326 2.603662 3.470057 3.477680 39 H 10.548637 4.311491 4.531880 4.585640 3.549688 40 H 13.927010 4.477941 6.132911 4.635491 6.447294 41 H 13.026641 5.789062 6.596796 6.113128 5.568035 42 H 11.771193 4.910167 3.575968 2.545159 6.840900 43 H 6.623868 5.149574 4.681492 5.390044 5.915652 44 H 11.009803 6.969150 4.770590 5.190582 7.126344 45 H 4.580014 6.836087 5.939938 7.091096 6.682247 46 H 4.595033 5.574951 4.423331 5.960498 3.854269 47 H 2.673218 8.949862 7.714405 9.121542 8.182236 48 H 2.673265 8.047487 6.637752 8.294679 6.107523 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163258 4.707227 2.416143 0.000000 40 H 4.955243 6.143330 6.051621 4.946092 0.000000 41 H 4.522484 6.287176 4.770827 2.497654 4.292754 42 H 6.428774 7.184702 4.526895 5.369508 4.672734 43 H 6.811775 5.584838 6.680568 8.355615 9.334179 44 H 7.266027 8.341990 3.683773 4.666421 7.111651 45 H 7.984699 6.706390 7.484904 9.329383 11.167914 46 H 5.552148 4.969974 4.337082 6.019840 9.470239 47 H 9.723125 8.513976 8.835242 10.768344 13.269630 48 H 7.863764 7.240251 6.406015 8.085231 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244336 0.000000 43 H 10.484359 7.601766 0.000000 44 H 5.792656 4.165204 9.321251 0.000000 45 H 11.664992 9.218131 2.253679 10.135925 0.000000 46 H 8.490691 7.914020 4.778576 7.370057 4.288527 47 H 13.215802 11.090501 4.696743 11.287947 2.452413 48 H 10.533780 10.054153 6.327486 8.902225 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995555730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2790 2541. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000579 -0.000002975 -0.000002202 2 9 0.000000419 -0.000002129 -0.000000412 3 9 -0.000000242 0.000001317 0.000000394 4 8 -0.000000294 0.000001364 0.000000531 5 7 0.000000112 -0.000001016 0.000002843 6 7 0.000000233 -0.000000186 -0.000001382 7 7 -0.000000287 0.000000367 0.000003468 8 7 0.000000167 -0.000000835 0.000005060 9 7 -0.000000327 0.000002222 -0.000000670 10 6 0.000000029 0.000000075 0.000000260 11 6 0.000000097 -0.000000305 -0.000001474 12 6 0.000000180 -0.000001191 0.000001294 13 6 -0.000000082 0.000000447 0.000000042 14 6 -0.000000077 0.000000937 -0.000002695 15 6 0.000000185 -0.000001054 -0.000001435 16 6 0.000000031 -0.000000785 0.000000118 17 6 -0.000000379 0.000001882 0.000000580 18 6 0.000000118 -0.000001179 -0.000001666 19 6 0.000000150 -0.000000434 0.000000031 20 6 -0.000000515 0.000002168 0.000000676 21 6 0.000000248 -0.000001688 0.000003913 22 6 0.000000639 -0.000002609 -0.000001879 23 6 -0.000000168 0.000001065 0.000000161 24 6 0.000000134 -0.000000444 -0.000001407 25 6 -0.000000335 0.000000265 0.000005112 26 6 0.000000403 -0.000001209 -0.000001721 27 6 -0.000000175 0.000001066 -0.000000996 28 6 0.000000128 -0.000000548 -0.000001523 29 6 -0.000000216 0.000001696 -0.000000592 30 6 -0.000000080 0.000000972 -0.000001113 31 6 -0.000000505 0.000001534 -0.000000661 32 1 0.000000327 -0.000001239 -0.000001887 33 1 0.000000190 -0.000001335 0.000001376 34 1 0.000000376 -0.000002338 0.000000972 35 1 -0.000000285 0.000001932 -0.000002287 36 1 -0.000000183 0.000001481 -0.000002595 37 1 -0.000000018 0.000000662 -0.000003805 38 1 -0.000000329 0.000001540 0.000001729 39 1 -0.000000522 0.000002754 0.000000797 40 1 0.000000252 -0.000001367 -0.000000250 41 1 -0.000000666 0.000003331 0.000000869 42 1 0.000000387 -0.000002763 0.000003577 43 1 0.000000760 -0.000003559 -0.000002158 44 1 -0.000000409 0.000001162 0.000005822 45 1 0.000000514 -0.000002400 -0.000002115 46 1 -0.000000282 0.000001653 -0.000000629 47 1 0.000000269 -0.000001191 -0.000001775 48 1 -0.000000553 0.000002889 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000001590 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 0.000000076 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= 3.73D-11 DEPred=-1.31D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00274 0.00340 0.00387 0.00564 Eigenvalues --- 0.00729 0.01016 0.01282 0.01527 0.01563 Eigenvalues --- 0.01846 0.01939 0.02055 0.02118 0.02145 Eigenvalues --- 0.02173 0.02185 0.02201 0.02218 0.02222 Eigenvalues --- 0.02234 0.02237 0.02259 0.02270 0.02282 Eigenvalues --- 0.02303 0.02307 0.02314 0.02364 0.02503 Eigenvalues --- 0.02534 0.02775 0.02975 0.03535 0.03926 Eigenvalues --- 0.04929 0.05034 0.05506 0.05583 0.05682 Eigenvalues --- 0.05853 0.05899 0.06660 0.06826 0.07434 Eigenvalues --- 0.07657 0.08229 0.08353 0.09389 0.12445 Eigenvalues --- 0.14433 0.14751 0.15330 0.15973 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16011 Eigenvalues --- 0.16056 0.16084 0.16128 0.16645 0.17246 Eigenvalues --- 0.17999 0.19148 0.20345 0.21937 0.22319 Eigenvalues --- 0.22742 0.23079 0.23175 0.23938 0.24207 Eigenvalues --- 0.24251 0.24616 0.24892 0.24995 0.25065 Eigenvalues --- 0.25151 0.25825 0.26260 0.26732 0.27442 Eigenvalues --- 0.28044 0.29226 0.29579 0.30687 0.31682 Eigenvalues --- 0.32349 0.32440 0.34027 0.34574 0.34703 Eigenvalues --- 0.34782 0.34830 0.34946 0.35108 0.35238 Eigenvalues --- 0.35512 0.35539 0.35581 0.35620 0.35634 Eigenvalues --- 0.35687 0.35738 0.35785 0.36087 0.36194 Eigenvalues --- 0.36457 0.40624 0.42112 0.42368 0.42827 Eigenvalues --- 0.43325 0.44095 0.45725 0.46305 0.46412 Eigenvalues --- 0.46818 0.47183 0.47777 0.47855 0.48145 Eigenvalues --- 0.48722 0.49393 0.49534 0.50592 0.52227 Eigenvalues --- 0.52933 0.53711 0.55562 0.56600 0.61800 Eigenvalues --- 0.63609 0.66637 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.21376279D-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= 1.29893769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79614 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 -0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.503647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748000 -1.742063 2.564952 2 9 0 -3.544092 -1.096336 1.742056 3 9 0 -7.012063 -1.095457 -1.396313 4 8 0 -0.865236 0.259287 -1.277704 5 7 0 -2.115882 2.041378 0.698033 6 7 0 1.541448 -1.027594 0.241445 7 7 0 -1.825237 2.732967 -0.428531 8 7 0 -3.466584 3.760626 0.715404 9 7 0 8.631484 0.989023 -1.646317 10 6 0 -1.554566 -0.222005 -0.147395 11 6 0 -0.891105 -1.573622 0.259071 12 6 0 -1.418868 0.803646 1.001183 13 6 0 -3.034124 -0.459182 -0.479894 14 6 0 -0.807387 -2.533702 -0.931472 15 6 0 0.474805 -1.398862 0.874046 16 6 0 -3.958745 -0.882457 0.470400 17 6 0 -3.520400 -0.262400 -1.771219 18 6 0 2.647328 -0.984030 1.066484 19 6 0 -5.295153 -1.103972 0.198057 20 6 0 -4.854918 -0.471494 -2.097409 21 6 0 -3.096831 2.668737 1.361367 22 6 0 2.403773 -1.338288 2.362188 23 6 0 -5.719127 -0.888641 -1.101632 24 6 0 3.943466 -0.568812 0.499210 25 6 0 -2.662924 3.751180 -0.373825 26 6 0 5.124075 -0.627822 1.248188 27 6 0 4.002246 -0.102880 -0.818231 28 6 0 6.330478 -0.227794 0.702114 29 6 0 5.204193 0.298785 -1.375181 30 6 0 6.375569 0.238869 -0.615462 31 6 0 7.623724 0.653787 -1.186142 32 1 0 -1.536243 -2.013702 1.023163 33 1 0 -0.361595 1.030403 1.145505 34 1 0 -1.833004 0.414626 1.929564 35 1 0 -0.149581 -2.126504 -1.698777 36 1 0 -1.795142 -2.698578 -1.365901 37 1 0 -0.410366 -3.497893 -0.606906 38 1 0 -1.056879 1.213279 -1.356938 39 1 0 -2.821398 0.056192 -2.533925 40 1 0 -5.975925 -1.431747 0.973042 41 1 0 -5.224421 -0.316770 -3.103698 42 1 0 -3.499191 2.303493 2.295373 43 1 0 3.089942 -1.379066 3.194276 44 1 0 -2.689116 4.508830 -1.143986 45 1 0 5.108124 -0.995692 2.267478 46 1 0 3.089299 -0.059146 -1.398405 47 1 0 7.239633 -0.277898 1.289849 48 1 0 5.240119 0.660117 -2.396405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417711 0.000000 3 F 8.736607 4.677199 0.000000 4 O 4.623196 4.258278 6.295465 0.000000 5 N 5.099179 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302761 8.709157 3.123460 4.796157 7 N 5.967276 4.725407 6.518942 2.785999 1.353484 8 N 7.173781 4.964887 6.372701 4.795713 2.186438 9 N 9.345744 12.809155 15.783793 9.531846 11.050308 10 C 3.869006 2.879703 5.666303 1.408693 2.480469 11 C 2.834100 3.076587 6.358857 2.392050 3.842003 12 C 3.690707 2.945403 6.374827 2.407522 1.452484 13 C 5.022084 2.367086 4.131425 2.420077 2.912642 14 C 3.907799 4.086970 6.386128 2.814962 5.029791 15 C 1.746879 4.122681 7.829418 3.029059 4.310207 16 C 5.222979 1.354545 3.585072 3.732190 3.463636 17 C 6.261870 3.610971 3.609189 2.750565 3.657495 18 C 2.535245 6.229181 9.969034 4.402178 5.654822 19 C 6.521429 2.334567 2.343047 4.864206 4.500107 20 C 7.398962 4.104897 2.352476 4.138057 4.650951 21 C 5.973817 3.810609 6.091223 4.213093 1.340094 22 C 1.716313 5.984998 10.141167 5.146600 5.883777 23 C 7.483041 3.586151 1.342123 4.990892 4.980681 24 C 3.981810 7.608316 11.130768 5.192956 6.600631 25 C 7.102572 5.362072 6.591691 4.030136 2.090827 26 C 4.703769 8.694857 12.429720 6.560408 7.735908 27 C 4.972219 8.030519 11.074041 4.902516 6.657956 28 C 6.076778 9.967095 13.534387 7.478986 8.745865 29 C 6.288670 9.391273 12.295580 6.070341 7.805020 30 C 6.760817 10.283012 13.476604 7.271055 8.779467 31 C 8.190628 11.677216 14.741448 8.498615 10.016758 32 H 2.769236 2.321600 6.056537 3.303138 4.109180 33 H 3.306448 3.873909 7.430266 2.592338 2.073601 34 H 3.422953 2.290412 6.337544 3.353695 2.059856 35 H 4.374109 4.941992 6.946093 2.526157 5.194447 36 H 4.778503 3.909655 5.457764 3.101850 5.179757 37 H 3.805974 4.594055 7.069460 3.843603 5.940974 38 H 5.231908 4.596119 6.387177 0.976271 2.455635 39 H 6.478647 4.487162 4.492453 2.333646 3.858014 40 H 6.916765 2.572488 2.607780 5.834774 5.199823 41 H 8.356725 5.187732 2.591753 4.761154 5.447663 42 H 5.871782 3.444853 6.125495 4.887062 2.129259 43 H 2.452042 6.797005 11.099750 6.190819 6.710534 44 H 8.040128 6.362241 7.082343 4.626341 3.132085 45 H 4.433536 8.668739 12.662237 7.058634 7.992072 46 H 4.901234 7.412162 10.154382 3.969172 5.991759 47 H 6.775763 10.824188 14.525657 8.518791 9.656860 48 H 7.110884 9.867845 12.417657 6.219930 8.099024 6 7 8 9 10 6 N 0.000000 7 N 5.091685 0.000000 8 N 6.944932 2.249154 0.000000 9 N 7.609139 10.670865 12.634190 0.000000 10 C 3.222650 2.980631 4.501287 10.366724 0.000000 11 C 2.493145 4.460057 5.941004 10.043772 1.559571 12 C 3.562880 2.435467 3.608122 10.394864 1.545835 13 C 4.666828 3.413776 4.407101 11.812885 1.534894 14 C 3.026734 5.387650 7.028662 10.100143 2.552841 15 C 1.294508 4.904988 6.494615 8.864854 2.558648 16 C 5.506869 4.293160 4.675518 12.903363 2.568646 17 C 5.500786 3.694403 4.729792 12.216790 2.550086 18 C 1.380420 6.004580 7.746931 6.860200 4.439606 19 C 6.837165 5.211049 5.222607 14.203294 3.858651 20 C 6.833226 4.715156 5.267849 13.572753 3.841500 21 C 6.035786 2.196545 1.321441 12.223787 3.607122 22 C 2.310344 6.499828 7.948076 7.763303 4.817940 23 C 7.385060 5.360177 5.476427 14.483175 4.324181 24 C 2.458987 6.711214 8.584849 5.385875 5.546777 25 C 6.394684 1.319648 1.353654 11.696684 4.131093 26 C 3.742803 7.899318 9.661354 4.826412 6.834954 27 C 2.834349 6.492569 8.547639 4.827818 5.598426 28 C 4.877162 8.749866 10.577811 3.505767 7.930676 29 C 4.217637 7.498952 9.567511 3.506603 6.889086 30 C 5.070201 8.573720 10.537644 2.591244 7.957294 31 C 6.469863 9.704629 11.673185 1.157465 9.278309 32 H 3.325007 4.972103 6.096212 10.932756 2.140262 33 H 2.945208 2.742000 4.156929 9.416552 2.159466 34 H 4.039390 3.306868 3.916437 11.073498 2.190110 35 H 2.798507 5.294886 7.175590 9.317530 2.829821 36 H 4.063075 5.511919 6.989054 11.063072 2.770568 37 H 3.260622 6.391971 7.985930 10.147308 3.500255 38 H 3.785188 1.939527 4.073114 9.695278 1.941836 39 H 5.283151 3.548260 4.969632 11.525039 2.716207 40 H 7.563694 6.044623 5.772686 15.036541 4.718821 41 H 7.581044 5.292624 5.856679 13.993397 4.713443 42 H 6.381442 3.225868 2.149558 12.822559 4.015822 43 H 3.352698 7.361558 8.691908 7.729675 5.837552 44 H 7.104160 2.100441 2.149790 11.865807 4.966004 45 H 4.102073 8.321229 9.927593 5.627695 7.128930 46 H 2.454148 5.734913 7.876450 5.645877 4.812176 47 H 5.842132 9.705154 11.456996 3.487608 8.911045 48 H 4.846317 7.621581 9.752087 3.488863 7.211376 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907439 3.876691 2.488327 0.000000 16 C 3.151631 3.094455 1.391813 3.823991 4.481737 17 C 3.571354 3.638558 1.393810 3.636541 4.924493 18 C 3.676962 4.442297 5.911485 4.281165 2.220130 19 C 4.429439 4.394269 2.446962 4.843552 5.816900 20 C 4.741254 4.799343 2.435528 4.689841 6.172155 21 C 4.906922 2.534533 3.630159 6.128950 5.435018 22 C 3.915955 4.588333 6.198466 4.752763 2.437038 23 C 5.062658 5.077194 2.789307 5.182699 6.521382 24 C 4.943722 5.557900 7.046803 5.336502 3.586237 25 C 5.647425 3.482281 4.228024 6.576757 6.158365 26 C 6.168897 6.702255 8.340919 6.600420 4.727600 27 C 5.221929 5.789692 7.053504 5.390202 4.121433 28 C 7.359266 7.823405 9.441740 7.676909 5.974100 29 C 6.582503 7.054568 8.321414 6.660252 5.505283 30 C 7.540191 7.980335 9.436523 7.705963 6.302365 31 C 8.919210 9.304586 10.739051 9.017127 7.717822 32 H 1.092571 2.819878 2.630468 2.149936 2.108217 33 H 2.801266 1.090904 3.464563 4.149145 2.583521 34 H 2.762399 1.088456 2.830498 4.234389 3.119109 35 H 2.165342 4.181705 3.547707 1.089622 2.745676 36 H 2.173325 4.243848 2.708317 1.091592 3.443731 37 H 2.164220 4.701730 4.016715 1.092077 2.717109 38 H 3.225800 2.420655 2.734197 3.779304 3.761200 39 H 3.766052 3.875922 2.128358 3.651253 4.959476 40 H 5.136660 5.075878 3.422148 5.617407 6.451573 41 H 5.627212 5.708556 3.420823 5.398476 7.033814 42 H 5.097123 2.872667 3.943447 6.407557 5.614290 43 H 4.949951 5.468386 7.200687 5.791731 3.496112 44 H 6.495971 4.465834 5.024062 7.292690 6.998834 45 H 6.352830 6.887869 8.610000 6.898697 4.855084 46 H 4.569954 5.179383 6.204838 4.639571 3.714088 47 H 8.297608 8.730561 10.426645 8.647395 6.869669 48 H 7.045073 7.477053 8.566735 6.994201 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633689 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761342 4.310924 6.813591 4.518766 4.991498 22 C 6.653441 7.303315 1.365162 8.000739 8.563173 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908486 7.807563 1.474510 9.259005 9.174065 25 C 4.884921 4.335528 7.259166 5.552313 5.060292 26 C 9.119617 9.163914 2.508820 10.482834 10.526052 27 C 8.102202 7.584447 2.482816 9.406202 8.956646 28 C 10.312632 10.156691 3.777598 11.669492 11.532987 29 C 9.421302 8.751589 3.760971 10.708831 10.114379 30 C 10.451531 9.975833 4.268981 11.775855 11.350093 31 C 11.800752 11.197018 5.702744 13.111182 12.562371 32 H 2.730160 3.848702 4.308639 3.954467 4.809363 33 H 4.129683 4.489618 3.621851 5.458315 5.741266 34 H 2.886236 4.123282 4.772266 4.158212 5.112111 35 H 4.556612 3.852604 4.095683 5.578571 5.003814 36 H 3.369195 3.012601 5.347122 4.151964 3.854508 37 H 4.537850 4.636416 4.297586 5.499087 5.579850 38 H 4.018967 2.901412 4.941892 5.074507 4.220409 39 H 3.346728 1.082510 6.629628 3.863828 2.145741 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833551 2.163826 8.933090 3.395037 1.083093 42 H 3.700270 4.808474 7.077971 4.385776 5.369831 43 H 7.572985 8.342644 2.208950 8.908581 9.588869 44 H 5.769244 4.883553 7.970905 6.332145 5.513923 45 H 9.243939 9.555115 2.738254 10.607657 10.889867 46 H 7.337929 6.623325 2.669537 8.598802 7.985563 47 H 11.244583 11.186987 4.651642 12.609332 12.561415 48 H 9.757930 8.831116 4.627893 10.992507 10.162663 21 22 23 24 25 21 C 0.000000 22 C 6.878556 0.000000 23 C 5.059421 8.842044 0.000000 24 C 7.796847 2.536422 9.799526 0.000000 25 C 2.090657 7.685043 5.603393 7.941594 0.000000 26 C 8.857957 3.024204 11.097961 1.399388 9.079865 27 C 7.926499 3.767813 9.757194 1.398642 7.712053 28 C 9.884263 4.405458 12.201771 2.419770 9.892986 29 C 9.056068 4.948767 10.991075 2.419814 8.649467 30 C 9.976896 5.208549 12.156863 2.794631 9.699952 31 C 11.201791 6.618678 13.431973 4.228411 10.773525 32 H 4.947226 4.215792 4.824628 5.691173 6.037785 33 H 3.195661 3.839046 6.118456 4.637752 3.873901 34 H 2.645963 4.605448 5.097902 6.031640 4.138473 35 H 6.406645 4.861310 5.736614 4.900060 6.528366 36 H 6.159582 5.777536 4.329362 6.398919 6.583057 37 H 7.008460 4.625883 5.935983 5.362730 7.594564 38 H 3.697153 5.684938 5.120528 5.623575 3.160195 39 H 4.698356 7.295129 3.367642 7.440022 4.282999 40 H 5.025330 8.494574 2.159903 9.968124 6.297043 41 H 5.777257 9.439743 2.140103 9.853661 5.528263 42 H 1.080585 6.936283 5.163088 8.177377 3.149565 43 H 7.617113 1.079287 9.813004 2.940816 8.493894 44 H 3.135118 8.509969 6.189948 8.513149 1.080679 45 H 9.031631 2.727610 11.339829 2.159959 9.481480 46 H 7.302458 4.030908 8.852374 2.142500 6.975416 47 H 10.748500 5.065558 13.191727 3.402125 10.819516 48 H 9.362700 5.889202 11.143616 3.402376 8.723738 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398504 1.397456 0.000000 31 C 3.717086 3.717931 2.452587 2.452731 1.433780 32 H 6.806699 6.141403 8.073279 7.518851 8.387844 33 H 5.731739 4.917692 6.823745 6.153627 7.008346 34 H 7.067668 6.470574 8.280204 7.775404 8.595854 35 H 6.224315 4.701923 7.166627 5.886394 7.024681 36 H 7.680955 6.375523 8.741119 7.614129 8.715060 37 H 6.504516 5.571527 7.605660 6.821165 7.746766 38 H 6.955612 5.255210 7.803168 6.327532 7.532632 39 H 8.826256 7.037828 9.711304 8.112438 9.396705 40 H 11.132476 10.224404 12.368123 11.554390 12.564780 41 H 11.230630 9.507917 12.165846 10.588799 11.876860 42 H 9.167875 8.470934 10.274643 9.656123 10.499834 43 H 2.913645 4.308267 4.247043 5.307088 5.284615 44 H 9.651614 8.133162 10.353588 8.948870 10.033963 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867209 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402659 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792932 0.000000 33 H 8.327289 3.265171 0.000000 34 H 9.959645 2.608909 1.777350 0.000000 35 H 8.271462 3.056879 4.254522 4.738788 0.000000 36 H 9.999285 2.498742 4.718847 4.533604 1.773681 37 H 9.061930 2.475388 4.855799 4.874975 1.772258 38 H 8.700292 4.038326 2.603668 3.470059 3.477672 39 H 10.548659 4.311491 4.531878 4.585644 3.549682 40 H 13.927023 4.477941 6.132913 4.635495 6.447293 41 H 13.026658 5.789060 6.596793 6.113131 5.568029 42 H 11.771224 4.910179 3.575956 2.545155 6.840907 43 H 6.623876 5.149571 4.681464 5.390012 5.915669 44 H 11.009896 6.969152 4.770596 5.190582 7.126339 45 H 4.580013 6.836101 5.939841 7.091011 6.682318 46 H 4.595034 5.574937 4.423491 5.960613 3.854159 47 H 2.673219 8.949868 7.714347 9.121489 8.182280 48 H 2.673265 8.047474 6.637880 8.294779 6.107439 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814112 0.000000 39 H 3.163264 4.707228 2.416128 0.000000 40 H 4.955246 6.143341 6.051610 4.946092 0.000000 41 H 4.522489 6.287180 4.770809 2.497651 4.292755 42 H 6.428797 7.184716 4.526901 5.369533 4.672771 43 H 6.811782 5.584852 6.680564 8.355608 9.334163 44 H 7.266029 8.341989 3.683776 4.666414 7.111636 45 H 7.984757 6.706476 7.484866 9.329375 11.167893 46 H 5.552065 4.969820 4.337233 6.019888 9.470274 47 H 9.723161 8.514020 8.835225 10.768342 13.269616 48 H 7.863693 7.240120 6.406144 8.085276 11.896584 41 42 43 44 45 41 H 0.000000 42 H 6.244371 0.000000 43 H 10.484349 7.601706 0.000000 44 H 5.792638 4.165204 9.321231 0.000000 45 H 11.664988 9.217986 2.253661 10.135818 0.000000 46 H 8.490721 7.914182 4.778589 7.370294 4.288528 47 H 13.215801 11.090401 4.696738 11.287887 2.452411 48 H 10.533811 10.054304 6.327500 8.902468 4.950852 46 47 48 46 H 0.000000 47 H 4.949730 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746830 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990059636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2475 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3374. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2827 2634. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000478 -0.000002915 -0.000002454 2 9 0.000000436 -0.000002039 -0.000000558 3 9 -0.000000031 0.000001320 0.000000478 4 8 -0.000000291 0.000001364 0.000000292 5 7 -0.000000312 -0.000001205 0.000003054 6 7 0.000000623 -0.000000235 -0.000001528 7 7 0.000000635 0.000000564 0.000003003 8 7 0.000000055 -0.000001189 0.000004999 9 7 -0.000000251 0.000002228 -0.000000831 10 6 0.000000157 0.000000396 0.000000134 11 6 0.000000107 -0.000000610 -0.000001118 12 6 -0.000000017 -0.000000927 0.000001211 13 6 -0.000000258 0.000000401 -0.000000201 14 6 -0.000000019 0.000000658 -0.000003012 15 6 0.000000015 -0.000001099 -0.000000935 16 6 -0.000000398 -0.000000955 0.000000397 17 6 -0.000000519 0.000001890 0.000000477 18 6 -0.000000456 -0.000001150 -0.000001873 19 6 0.000000800 -0.000000408 0.000000522 20 6 -0.000000543 0.000002155 0.000000803 21 6 0.000000202 -0.000001665 0.000004290 22 6 0.000000907 -0.000002637 -0.000001564 23 6 -0.000000497 0.000001137 -0.000000447 24 6 0.000000366 -0.000000379 -0.000001286 25 6 -0.000000649 0.000000240 0.000005475 26 6 0.000000637 -0.000001267 -0.000001518 27 6 -0.000000217 0.000001256 -0.000001519 28 6 0.000000098 -0.000000842 -0.000000866 29 6 -0.000000491 0.000001713 -0.000000593 30 6 -0.000000130 0.000001051 -0.000001577 31 6 -0.000000548 0.000001539 -0.000000368 32 1 0.000000405 -0.000001120 -0.000001953 33 1 0.000000128 -0.000001300 0.000001362 34 1 0.000000349 -0.000002363 0.000000910 35 1 -0.000000317 0.000001981 -0.000002215 36 1 -0.000000117 0.000001546 -0.000002534 37 1 -0.000000150 0.000000750 -0.000003715 38 1 -0.000000145 0.000001646 0.000001757 39 1 -0.000000449 0.000002714 0.000000934 40 1 0.000000156 -0.000001400 -0.000000271 41 1 -0.000000763 0.000003315 0.000000816 42 1 0.000000356 -0.000002654 0.000003465 43 1 0.000000831 -0.000003586 -0.000002230 44 1 -0.000000293 0.000001075 0.000005737 45 1 0.000000524 -0.000002407 -0.000002268 46 1 -0.000000173 0.000001699 -0.000000514 47 1 0.000000353 -0.000001241 -0.000001789 48 1 -0.000000582 0.000002959 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005737 RMS 0.000001611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000145 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= -2.14D-11 DEPred=-5.50D-11 R= 3.88D-01 Trust test= 3.88D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00275 0.00302 0.00354 0.00548 Eigenvalues --- 0.00715 0.01019 0.01316 0.01525 0.01570 Eigenvalues --- 0.01841 0.01920 0.02060 0.02119 0.02145 Eigenvalues --- 0.02173 0.02185 0.02202 0.02217 0.02222 Eigenvalues --- 0.02232 0.02237 0.02260 0.02270 0.02284 Eigenvalues --- 0.02303 0.02307 0.02315 0.02366 0.02509 Eigenvalues --- 0.02534 0.02794 0.02952 0.03415 0.03921 Eigenvalues --- 0.04940 0.05027 0.05505 0.05591 0.05689 Eigenvalues --- 0.05884 0.05908 0.06686 0.06919 0.07418 Eigenvalues --- 0.07647 0.08249 0.08540 0.09370 0.12519 Eigenvalues --- 0.14561 0.14953 0.15539 0.15979 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16075 0.16085 0.16157 0.16665 0.17342 Eigenvalues --- 0.17899 0.19135 0.20699 0.21940 0.22318 Eigenvalues --- 0.22763 0.23145 0.23215 0.23978 0.24221 Eigenvalues --- 0.24281 0.24606 0.24839 0.24989 0.25095 Eigenvalues --- 0.25117 0.25834 0.26224 0.26833 0.27460 Eigenvalues --- 0.28224 0.29329 0.29569 0.30989 0.31622 Eigenvalues --- 0.32535 0.32722 0.34250 0.34579 0.34693 Eigenvalues --- 0.34742 0.34816 0.35004 0.35076 0.35298 Eigenvalues --- 0.35512 0.35540 0.35586 0.35625 0.35645 Eigenvalues --- 0.35696 0.35750 0.35806 0.36114 0.36198 Eigenvalues --- 0.36574 0.40646 0.42163 0.42558 0.42853 Eigenvalues --- 0.43295 0.44305 0.45689 0.46156 0.46538 Eigenvalues --- 0.46795 0.47175 0.47816 0.47946 0.48141 Eigenvalues --- 0.48856 0.49322 0.49688 0.50629 0.52409 Eigenvalues --- 0.52876 0.53629 0.55593 0.56669 0.61824 Eigenvalues --- 0.63587 0.66828 1.30108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.89586271D-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: 0.65388 0.34612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63014 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 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0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.235956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742102 2.564948 2 9 0 -3.544087 -1.096316 1.742067 3 9 0 -7.012073 -1.095449 -1.396286 4 8 0 -0.865237 0.259262 -1.277720 5 7 0 -2.115862 2.041379 0.698008 6 7 0 1.541441 -1.027596 0.241449 7 7 0 -1.825209 2.732958 -0.428561 8 7 0 -3.466549 3.760639 0.715366 9 7 0 8.631463 0.989086 -1.646296 10 6 0 -1.554565 -0.222015 -0.147402 11 6 0 -0.891110 -1.573632 0.259076 12 6 0 -1.418858 0.803645 1.001167 13 6 0 -3.034126 -0.459188 -0.479893 14 6 0 -0.807397 -2.533723 -0.931458 15 6 0 0.474801 -1.398875 0.874050 16 6 0 -3.958745 -0.882448 0.470410 17 6 0 -3.520408 -0.262415 -1.771216 18 6 0 2.647324 -0.984043 1.066485 19 6 0 -5.295155 -1.103958 0.198076 20 6 0 -4.854928 -0.471504 -2.097399 21 6 0 -3.096805 2.668752 1.361338 22 6 0 2.403776 -1.338323 2.362185 23 6 0 -5.719135 -0.888636 -1.101614 24 6 0 3.943460 -0.568811 0.499214 25 6 0 -2.662889 3.751178 -0.373863 26 6 0 5.124078 -0.627869 1.248174 27 6 0 4.002227 -0.102817 -0.818206 28 6 0 6.330477 -0.227825 0.702106 29 6 0 5.204171 0.298864 -1.375151 30 6 0 6.375555 0.238901 -0.615449 31 6 0 7.623707 0.653836 -1.186124 32 1 0 -1.536251 -2.013701 1.023172 33 1 0 -0.361584 1.030395 1.145487 34 1 0 -1.832996 0.414634 1.929550 35 1 0 -0.149580 -2.126541 -1.698761 36 1 0 -1.795151 -2.698588 -1.365893 37 1 0 -0.410394 -3.497917 -0.606881 38 1 0 -1.056864 1.213257 -1.356956 39 1 0 -2.821405 0.056165 -2.533928 40 1 0 -5.975927 -1.431721 0.973066 41 1 0 -5.224436 -0.316787 -3.103688 42 1 0 -3.499169 2.303521 2.295347 43 1 0 3.089949 -1.379111 3.194269 44 1 0 -2.689074 4.508822 -1.144030 45 1 0 5.108134 -0.995791 2.267446 46 1 0 3.089274 -0.059048 -1.398367 47 1 0 7.239639 -0.277967 1.289826 48 1 0 5.240088 0.660245 -2.396359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417717 0.000000 3 F 8.736609 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099208 3.602085 6.180505 2.939984 0.000000 6 N 2.557090 5.302752 8.709156 3.123456 4.796136 7 N 5.967302 4.725411 6.518953 2.785999 1.353484 8 N 7.173811 4.964891 6.372708 4.795712 2.186438 9 N 9.345742 12.809135 15.783790 9.531831 11.050253 10 C 3.869022 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690735 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912644 14 C 3.907786 4.086973 6.386134 2.814961 5.029792 15 C 1.746878 4.122676 7.829418 3.029065 4.310206 16 C 5.222986 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229173 9.969033 4.402180 5.654812 19 C 6.521432 2.334567 2.343047 4.864207 4.500109 20 C 7.398969 4.104898 2.352476 4.138058 4.650953 21 C 5.973848 3.810611 6.091225 4.213094 1.340094 22 C 1.716314 5.984998 10.141169 5.146614 5.883792 23 C 7.483045 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608305 11.130767 5.192954 6.600606 25 C 7.102600 5.362077 6.591702 4.030135 2.090827 26 C 4.703768 8.694852 12.429721 6.560414 7.735910 27 C 4.972218 8.030498 11.074037 4.902495 6.657890 28 C 6.076777 9.967087 13.534388 7.478988 8.745854 29 C 6.288668 9.391251 12.295575 6.070319 7.804950 30 C 6.760816 10.282995 13.476601 7.271045 8.779423 31 C 8.190626 11.677198 14.741445 8.498603 10.016708 32 H 2.769234 2.321597 6.056533 3.303138 4.109179 33 H 3.306478 3.873905 7.430265 2.592343 2.073601 34 H 3.422981 2.290405 6.337537 3.353696 2.059856 35 H 4.374090 4.941998 6.946111 2.526162 5.194452 36 H 4.778495 3.909663 5.457770 3.101837 5.179752 37 H 3.805952 4.594048 7.069454 3.843606 5.940973 38 H 5.231924 4.596123 6.387189 0.976272 2.455634 39 H 6.478656 4.487161 4.492454 2.333645 3.858014 40 H 6.916767 2.572489 2.607779 5.834776 5.199825 41 H 8.356733 5.187733 2.591753 4.761155 5.447666 42 H 5.871816 3.444855 6.125491 4.887064 2.129260 43 H 2.452043 6.797007 11.099753 6.190836 6.710555 44 H 8.040153 6.362246 7.082359 4.626339 3.132084 45 H 4.433534 8.668741 12.662239 7.058649 7.992100 46 H 4.901233 7.412134 10.154375 3.969135 5.991663 47 H 6.775762 10.824185 14.525659 8.518798 9.656864 48 H 7.110883 9.867817 12.417651 6.219899 8.098929 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944909 2.249154 0.000000 9 N 7.609139 10.670800 12.634115 0.000000 10 C 3.222642 2.980632 4.501287 10.366707 0.000000 11 C 2.493145 4.460056 5.941004 10.043773 1.559572 12 C 3.562862 2.435466 3.608121 10.394826 1.545835 13 C 4.666824 3.413783 4.407105 11.812873 1.534895 14 C 3.026743 5.387651 7.028664 10.100162 2.552841 15 C 1.294509 4.904986 6.494614 8.864854 2.558650 16 C 5.506863 4.293168 4.675523 12.903350 2.568647 17 C 5.500785 3.694412 4.729795 12.216784 2.550087 18 C 1.380420 6.004566 7.746918 6.860200 4.439604 19 C 6.837160 5.211057 5.222614 14.203282 3.858652 20 C 6.833227 4.715166 5.267854 13.572751 3.841501 21 C 6.035766 2.196546 1.321441 12.223723 3.607123 22 C 2.310345 6.499840 7.948091 7.763301 4.817949 23 C 7.385059 5.360187 5.476433 14.483169 4.324182 24 C 2.458987 6.711184 8.584818 5.385873 5.546770 25 C 6.394660 1.319648 1.353654 11.696608 4.131093 26 C 3.742801 7.899316 9.661354 4.826412 6.834955 27 C 2.834352 6.492492 8.547558 4.827817 5.598403 28 C 4.877161 8.749850 10.577795 3.505767 7.930673 29 C 4.217639 7.498869 9.567421 3.506602 6.889063 30 C 5.070201 8.573668 10.537586 2.591244 7.957280 31 C 6.469863 9.704569 11.673117 1.157465 9.278293 32 H 3.325009 4.972102 6.096212 10.932758 2.140261 33 H 2.945185 2.741997 4.156927 9.416509 2.159467 34 H 4.039374 3.306868 3.916438 11.073463 2.190109 35 H 2.798508 5.294891 7.175596 9.317542 2.829826 36 H 4.063080 5.511913 6.989051 11.063085 2.770563 37 H 3.260646 6.391972 7.985929 10.147353 3.500255 38 H 3.785170 1.939526 4.073114 9.695239 1.941837 39 H 5.283151 3.548266 4.969633 11.525034 2.716206 40 H 7.563690 6.044631 5.772694 15.036529 4.718822 41 H 7.581047 5.292635 5.856684 13.993399 4.713444 42 H 6.381425 3.225870 2.149558 12.822501 4.015824 43 H 3.352698 7.361575 8.691931 7.729670 5.837563 44 H 7.104135 2.100440 2.149791 11.865722 4.966004 45 H 4.102069 8.321255 9.927627 5.627696 7.128939 46 H 2.454153 5.734803 7.876337 5.645876 4.812142 47 H 5.842131 9.705154 11.456998 3.487609 8.911048 48 H 4.846321 7.621470 9.751965 3.488861 7.211345 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076675 0.000000 15 C 1.508127 2.907438 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823995 4.481736 17 C 3.571356 3.638558 1.393810 3.636545 4.924497 18 C 3.676961 4.442289 5.911484 4.281167 2.220129 19 C 4.429438 4.394267 2.446961 4.843557 5.816899 20 C 4.741256 4.799343 2.435528 4.689847 6.172158 21 C 4.906923 2.534533 3.630161 6.128952 5.435017 22 C 3.915956 4.588347 6.198473 4.752757 2.437038 23 C 5.062659 5.077193 2.789307 5.182705 6.521383 24 C 4.943723 5.557881 7.046799 5.336510 3.586238 25 C 5.647425 3.482280 4.228030 6.576758 6.158363 26 C 6.168895 6.702257 8.340921 6.600415 4.727599 27 C 5.221932 5.789642 7.053490 5.390233 4.121435 28 C 7.359266 7.823398 9.441739 7.676910 5.974099 29 C 6.582506 7.054516 8.321399 6.660283 5.505285 30 C 7.540192 7.980304 9.436515 7.705979 6.302365 31 C 8.919211 9.304550 10.739040 9.017145 7.717823 32 H 1.092570 2.819876 2.630465 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149143 2.583519 34 H 2.762396 1.088455 2.830493 4.234386 3.119106 35 H 2.165341 4.181706 3.547720 1.089622 2.745670 36 H 2.173325 4.243843 2.708315 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420654 2.734205 3.779305 3.761199 39 H 3.766052 3.875920 2.128356 3.651254 4.959479 40 H 5.136660 5.075877 3.422148 5.617412 6.451571 41 H 5.627215 5.708557 3.420823 5.398483 7.033819 42 H 5.097125 2.872669 3.943448 6.407561 5.614291 43 H 4.949952 5.468405 7.200696 5.791723 3.496113 44 H 6.495969 4.465832 5.024068 7.292690 6.998831 45 H 6.352825 6.887892 8.610007 6.898676 4.855080 46 H 4.569960 5.179310 6.204816 4.639619 3.714092 47 H 8.297607 8.730566 10.426649 8.647389 6.869668 48 H 7.045079 7.476985 8.566715 6.994244 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827460 0.000000 19 C 1.381747 2.781373 7.990713 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761345 4.310925 6.813580 4.518768 4.991499 22 C 6.653443 7.303324 1.365162 8.000740 8.563180 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908479 7.807564 1.474511 9.258999 9.174066 25 C 4.884929 4.335535 7.259152 5.552322 5.060302 26 C 9.119616 9.163918 2.508820 10.482832 10.526056 27 C 8.102187 7.584440 2.482817 9.406190 8.956643 28 C 10.312628 10.156694 3.777598 11.669489 11.532991 29 C 9.421286 8.751581 3.760971 10.708818 10.114375 30 C 10.451520 9.975830 4.268981 11.775846 11.350092 31 C 11.800740 11.197014 5.702743 13.111172 12.562370 32 H 2.730157 3.848699 4.308639 3.954463 4.809361 33 H 4.129681 4.489620 3.621841 5.458313 5.741267 34 H 2.886229 4.123278 4.772258 4.158205 5.112106 35 H 4.556623 3.852622 4.095676 5.578585 5.003835 36 H 3.369201 3.012596 5.347123 4.151972 3.854508 37 H 4.537844 4.636414 4.297599 5.499080 5.579848 38 H 4.018975 2.901425 4.941883 5.074516 4.220422 39 H 3.346728 1.082510 6.629631 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933094 3.395037 1.083093 42 H 3.700271 4.808473 7.077963 4.385775 5.369829 43 H 7.572990 8.342654 2.208950 8.908583 9.588877 44 H 5.769252 4.883562 7.970890 6.332156 5.513935 45 H 9.243943 9.555122 2.738253 10.607658 10.889874 46 H 7.337908 6.623312 2.669537 8.598785 7.985556 47 H 11.244583 11.186994 4.651642 12.609331 12.561421 48 H 9.757910 8.831104 4.627893 10.992490 10.162656 21 22 23 24 25 21 C 0.000000 22 C 6.878571 0.000000 23 C 5.059423 8.842048 0.000000 24 C 7.796820 2.536422 9.799524 0.000000 25 C 2.090657 7.685055 5.603404 7.941563 0.000000 26 C 8.857958 3.024203 11.097962 1.399389 9.079863 27 C 7.926428 3.767812 9.757187 1.398642 7.711971 28 C 9.884250 4.405456 12.201771 2.419770 9.892968 29 C 9.055989 4.948765 10.991069 2.419813 8.649375 30 C 9.976846 5.208547 12.156859 2.794630 9.699893 31 C 11.201733 6.618675 13.431969 4.228409 10.773456 32 H 4.947227 4.215792 4.824625 5.691175 6.037785 33 H 3.195660 3.839062 6.118456 4.637729 3.873898 34 H 2.645964 4.605461 5.097896 6.031623 4.138473 35 H 6.406651 4.861296 5.736631 4.900060 6.528373 36 H 6.159581 5.777532 4.329367 6.398924 6.583052 37 H 7.008459 4.625879 5.935978 5.362756 7.594565 38 H 3.697153 5.684945 5.120539 5.623555 3.160195 39 H 4.698356 7.295138 3.367642 7.440023 4.283004 40 H 5.025334 8.494574 2.159903 9.968118 6.297053 41 H 5.777258 9.439752 2.140102 9.853665 5.528273 42 H 1.080585 6.936300 5.163086 8.177354 3.149564 43 H 7.617136 1.079287 9.813009 2.940814 8.493914 44 H 3.135119 8.509980 6.189961 8.513114 1.080679 45 H 9.031663 2.727610 11.339832 2.159959 9.481510 46 H 7.302358 4.030906 8.852364 2.142500 6.975300 47 H 10.748504 5.065558 13.191729 3.402125 10.819517 48 H 9.362594 5.889200 11.143607 3.402376 8.723612 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141407 8.073279 7.518856 8.387846 33 H 5.731742 4.917632 6.823736 6.153566 7.008309 34 H 7.067670 6.470529 8.280197 7.775357 8.595825 35 H 6.224300 4.701949 7.166618 5.886421 7.024689 36 H 7.680948 6.375545 8.741117 7.614152 8.715070 37 H 6.504520 5.571587 7.605675 6.821226 7.746805 38 H 6.955609 5.255160 7.803157 6.327480 7.532600 39 H 8.826261 7.037821 9.711308 8.112431 9.396703 40 H 11.132473 10.224392 12.368118 11.554377 12.564770 41 H 11.230637 9.507918 12.165853 10.588801 11.876864 42 H 9.167879 8.470869 10.274632 9.656052 10.499789 43 H 2.913645 4.308263 4.247040 5.307083 5.284611 44 H 9.651609 8.133073 10.353566 8.948769 10.033898 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327248 3.265169 0.000000 34 H 9.959612 2.608906 1.777350 0.000000 35 H 8.271473 3.056879 4.254520 4.738787 0.000000 36 H 9.999297 2.498746 4.718841 4.533600 1.773681 37 H 9.061973 2.475384 4.855800 4.874970 1.772259 38 H 8.700256 4.038326 2.603665 3.470057 3.477678 39 H 10.548656 4.311488 4.531880 4.585639 3.549699 40 H 13.927013 4.477939 6.132911 4.635489 6.447306 41 H 13.026662 5.789058 6.596796 6.113127 5.568051 42 H 11.771171 4.910181 3.575957 2.545159 6.840913 43 H 6.623871 5.149572 4.681486 5.390030 5.915652 44 H 11.009820 6.969151 4.770592 5.190581 7.126345 45 H 4.580013 6.836096 5.939868 7.091034 6.682286 46 H 4.595033 5.574944 4.423403 5.960549 3.854210 47 H 2.673218 8.949867 7.714352 9.121494 8.182263 48 H 2.673265 8.047481 6.637802 8.294717 6.107482 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980915 4.814115 0.000000 39 H 3.163253 4.707227 2.416139 0.000000 40 H 4.955256 6.143334 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770824 2.497654 4.292754 42 H 6.428799 7.184716 4.526902 5.369531 4.672771 43 H 6.811777 5.584844 6.680575 8.355618 9.334164 44 H 7.266022 8.341989 3.683774 4.666420 7.111649 45 H 7.984737 6.706455 7.484877 9.329383 11.167894 46 H 5.552102 4.969904 4.337158 6.019875 9.470258 47 H 9.723152 8.514023 8.835223 10.768349 13.269614 48 H 7.863728 7.240200 6.406075 8.085265 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244368 0.000000 43 H 10.484359 7.601731 0.000000 44 H 5.792652 4.165204 9.321249 0.000000 45 H 11.664995 9.218021 2.253664 10.135846 0.000000 46 H 8.490719 7.914091 4.778584 7.370171 4.288528 47 H 13.215810 11.090408 4.696737 11.287885 2.452412 48 H 10.533811 10.054207 6.327494 8.902330 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991949867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3340. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2468 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3340. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2280 79. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000002907 -0.000002043 2 9 0.000000438 -0.000002184 -0.000000235 3 9 -0.000000318 0.000001297 0.000000334 4 8 -0.000000313 0.000001437 0.000000637 5 7 -0.000000092 -0.000000728 0.000002964 6 7 0.000000139 -0.000000317 -0.000001560 7 7 -0.000000188 0.000000319 0.000003847 8 7 -0.000000160 -0.000000991 0.000005283 9 7 -0.000000362 0.000002167 -0.000000655 10 6 -0.000000185 0.000000071 0.000000201 11 6 0.000000055 -0.000000327 -0.000001571 12 6 0.000000154 -0.000001180 0.000001270 13 6 -0.000000138 0.000000358 0.000000287 14 6 -0.000000125 0.000001039 -0.000002622 15 6 0.000000064 -0.000001002 -0.000001521 16 6 0.000000215 -0.000000577 -0.000000551 17 6 -0.000000224 0.000001856 0.000000806 18 6 0.000000425 -0.000001136 -0.000001426 19 6 0.000000100 -0.000000475 0.000000028 20 6 -0.000000404 0.000002210 0.000000535 21 6 0.000000402 -0.000001951 0.000003765 22 6 0.000000502 -0.000002596 -0.000001957 23 6 -0.000000201 0.000000975 0.000000487 24 6 0.000000123 -0.000000449 -0.000001398 25 6 -0.000000064 0.000000337 0.000004732 26 6 0.000000274 -0.000001229 -0.000001740 27 6 -0.000000163 0.000001046 -0.000000865 28 6 0.000000172 -0.000000533 -0.000001625 29 6 -0.000000205 0.000001719 -0.000000659 30 6 -0.000000111 0.000000915 -0.000001012 31 6 -0.000000407 0.000001606 -0.000000727 32 1 0.000000358 -0.000001273 -0.000001868 33 1 0.000000210 -0.000001353 0.000001369 34 1 0.000000443 -0.000002263 0.000000937 35 1 -0.000000295 0.000001899 -0.000002294 36 1 -0.000000160 0.000001473 -0.000002587 37 1 0.000000015 0.000000630 -0.000003813 38 1 -0.000000309 0.000001473 0.000001680 39 1 -0.000000580 0.000002785 0.000000766 40 1 0.000000266 -0.000001372 -0.000000259 41 1 -0.000000681 0.000003337 0.000000830 42 1 0.000000412 -0.000002741 0.000003417 43 1 0.000000720 -0.000003549 -0.000002178 44 1 -0.000000437 0.000001231 0.000005823 45 1 0.000000520 -0.000002382 -0.000002110 46 1 -0.000000312 0.000001661 -0.000000668 47 1 0.000000267 -0.000001189 -0.000001765 48 1 -0.000000544 0.000002863 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000073 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -3.68D-11 DEPred=-3.24D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00280 0.00293 0.00366 0.00569 Eigenvalues --- 0.00671 0.01018 0.01298 0.01540 0.01556 Eigenvalues --- 0.01840 0.01922 0.02061 0.02119 0.02144 Eigenvalues --- 0.02173 0.02186 0.02203 0.02216 0.02222 Eigenvalues --- 0.02236 0.02239 0.02259 0.02269 0.02282 Eigenvalues --- 0.02303 0.02309 0.02315 0.02365 0.02503 Eigenvalues --- 0.02533 0.02814 0.02957 0.03505 0.03931 Eigenvalues --- 0.04941 0.05087 0.05514 0.05600 0.05693 Eigenvalues --- 0.05875 0.06059 0.06722 0.07027 0.07467 Eigenvalues --- 0.07679 0.08290 0.08571 0.09391 0.12671 Eigenvalues --- 0.14920 0.15215 0.15911 0.15980 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16011 0.16025 Eigenvalues --- 0.16073 0.16093 0.16221 0.16699 0.17341 Eigenvalues --- 0.18103 0.19344 0.20638 0.21949 0.22401 Eigenvalues --- 0.22791 0.23227 0.23554 0.24131 0.24239 Eigenvalues --- 0.24571 0.24665 0.24867 0.24996 0.25151 Eigenvalues --- 0.25308 0.25857 0.26254 0.26873 0.27619 Eigenvalues --- 0.28616 0.29380 0.29604 0.31223 0.31949 Eigenvalues --- 0.32644 0.33392 0.34512 0.34593 0.34710 Eigenvalues --- 0.34802 0.34867 0.35036 0.35215 0.35410 Eigenvalues --- 0.35519 0.35549 0.35605 0.35633 0.35675 Eigenvalues --- 0.35711 0.35767 0.36073 0.36133 0.36239 Eigenvalues --- 0.36804 0.40996 0.42168 0.42820 0.43187 Eigenvalues --- 0.43337 0.45210 0.46042 0.46207 0.46608 Eigenvalues --- 0.46954 0.47186 0.47792 0.47990 0.48160 Eigenvalues --- 0.49202 0.49501 0.50446 0.51657 0.52963 Eigenvalues --- 0.53281 0.53900 0.55948 0.56736 0.61934 Eigenvalues --- 0.63768 0.68040 1.30598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.31217651D-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: 0.44934 0.55066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 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0.00000 0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95382 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14137 0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 -0.00000 0.00000 -0.00000 -0.98712 D53 2.15926 0.00000 -0.00000 0.00000 0.00000 2.15926 D54 1.12535 -0.00000 -0.00001 0.00000 -0.00001 1.12534 D55 -0.97769 -0.00000 -0.00001 0.00000 -0.00001 -0.97770 D56 -3.06678 -0.00000 -0.00001 0.00000 -0.00001 -3.06679 D57 -1.07383 0.00000 -0.00001 0.00000 -0.00000 -1.07384 D58 3.10631 0.00000 -0.00001 0.00000 -0.00000 3.10631 D59 1.01722 0.00000 -0.00001 0.00000 -0.00001 1.01722 D60 -3.11874 -0.00000 -0.00001 0.00000 -0.00000 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0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 -0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D89 -3.03208 -0.00000 -0.00002 0.00000 -0.00002 -3.03209 D90 0.11020 -0.00000 -0.00002 0.00000 -0.00002 0.11019 D91 0.11473 -0.00000 -0.00002 0.00000 -0.00002 0.11471 D92 -3.02618 -0.00000 -0.00002 0.00000 -0.00002 -3.02620 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12923 -0.00000 -0.00000 0.00000 -0.00000 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13736 0.00000 0.00000 -0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 -0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.694380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742071 2.564956 2 9 0 -3.544096 -1.096327 1.742058 3 9 0 -7.012060 -1.095459 -1.396318 4 8 0 -0.865233 0.259284 -1.277701 5 7 0 -2.115882 2.041380 0.698030 6 7 0 1.541447 -1.027591 0.241450 7 7 0 -1.825222 2.732973 -0.428530 8 7 0 -3.466592 3.760622 0.715383 9 7 0 8.631477 0.989036 -1.646323 10 6 0 -1.554565 -0.222004 -0.147392 11 6 0 -0.891106 -1.573620 0.259081 12 6 0 -1.418870 0.803649 1.001185 13 6 0 -3.034123 -0.459182 -0.479893 14 6 0 -0.807391 -2.533708 -0.931456 15 6 0 0.474805 -1.398861 0.874054 16 6 0 -3.958746 -0.882453 0.470400 17 6 0 -3.520397 -0.262404 -1.771219 18 6 0 2.647330 -0.984032 1.066486 19 6 0 -5.295153 -1.103969 0.198055 20 6 0 -4.854913 -0.471498 -2.097412 21 6 0 -3.096843 2.668734 1.361350 22 6 0 2.403780 -1.338298 2.362189 23 6 0 -5.719125 -0.888641 -1.101636 24 6 0 3.943467 -0.568812 0.499209 25 6 0 -2.662916 3.751181 -0.373834 26 6 0 5.124081 -0.627846 1.248177 27 6 0 4.002239 -0.102854 -0.818223 28 6 0 6.330482 -0.227815 0.702103 29 6 0 5.204185 0.298815 -1.375174 30 6 0 6.375565 0.238875 -0.615464 31 6 0 7.623719 0.653797 -1.186145 32 1 0 -1.536244 -2.013694 1.023176 33 1 0 -0.361598 1.030406 1.145510 34 1 0 -1.833010 0.414631 1.929564 35 1 0 -0.149580 -2.126519 -1.698761 36 1 0 -1.795146 -2.698579 -1.365887 37 1 0 -0.410380 -3.497900 -0.606883 38 1 0 -1.056865 1.213278 -1.356933 39 1 0 -2.821391 0.056185 -2.533925 40 1 0 -5.975928 -1.431740 0.973040 41 1 0 -5.224415 -0.316777 -3.103702 42 1 0 -3.499216 2.303488 2.295351 43 1 0 3.089953 -1.379080 3.194273 44 1 0 -2.689100 4.508832 -1.143995 45 1 0 5.108134 -0.995739 2.267459 46 1 0 3.089289 -0.059102 -1.398389 47 1 0 7.239641 -0.277938 1.289829 48 1 0 5.240106 0.660167 -2.396391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623200 4.258278 6.295466 0.000000 5 N 5.099193 3.602082 6.180503 2.939984 0.000000 6 N 2.557090 5.302763 8.709154 3.123455 4.796155 7 N 5.967284 4.725411 6.518956 2.786002 1.353484 8 N 7.173799 4.964878 6.372687 4.795709 2.186438 9 N 9.345743 12.809154 15.783785 9.531837 11.050301 10 C 3.869014 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690722 2.945401 6.374826 2.407523 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912642 14 C 3.907794 4.086966 6.386123 2.814966 5.029792 15 C 1.746878 4.122684 7.829419 3.029059 4.310209 16 C 5.222990 1.354544 3.585072 3.732190 3.463635 17 C 6.261877 3.610971 3.609189 2.750566 3.657496 18 C 2.535245 6.229186 9.969034 4.402175 5.654827 19 C 6.521439 2.334567 2.343047 4.864207 4.500107 20 C 7.398969 4.104897 2.352476 4.138058 4.650951 21 C 5.973837 3.810598 6.091207 4.213090 1.340094 22 C 1.716314 5.985009 10.141173 5.146602 5.883791 23 C 7.483050 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608320 11.130766 5.192952 6.600632 25 C 7.102584 5.362071 6.591695 4.030135 2.090827 26 C 4.703768 8.694865 12.429720 6.560407 7.735923 27 C 4.972219 8.030516 11.074035 4.902504 6.657940 28 C 6.076778 9.967101 13.534386 7.478984 8.745875 29 C 6.288669 9.391271 12.295572 6.070329 7.805004 30 C 6.760816 10.283013 13.476598 7.271048 8.779463 31 C 8.190627 11.677217 14.741442 8.498607 10.016753 32 H 2.769236 2.321599 6.056539 3.303139 4.109176 33 H 3.306460 3.873907 7.430265 2.592340 2.073600 34 H 3.422971 2.290408 6.337541 3.353696 2.059856 35 H 4.374100 4.941991 6.946092 2.526164 5.194452 36 H 4.778500 3.909650 5.457757 3.101849 5.179753 37 H 3.805964 4.594046 7.069450 3.843608 5.940974 38 H 5.231909 4.596122 6.387188 0.976271 2.455635 39 H 6.478650 4.487161 4.492454 2.333645 3.858014 40 H 6.916776 2.572488 2.607779 5.834775 5.199822 41 H 8.356732 5.187732 2.591753 4.761155 5.447665 42 H 5.871808 3.444835 6.125466 4.887058 2.129259 43 H 2.452043 6.797020 11.099758 6.190823 6.710551 44 H 8.040137 6.362242 7.082353 4.626340 3.132084 45 H 4.433534 8.668751 12.662240 7.058637 7.992097 46 H 4.901234 7.412154 10.154373 3.969153 5.991728 47 H 6.775762 10.824198 14.525658 8.518791 9.656878 48 H 7.110884 9.867838 12.417646 6.219914 8.098997 6 7 8 9 10 6 N 0.000000 7 N 5.091677 0.000000 8 N 6.944930 2.249154 0.000000 9 N 7.609139 10.670843 12.634185 0.000000 10 C 3.222648 2.980634 4.501282 10.366719 0.000000 11 C 2.493145 4.460059 5.941000 10.043772 1.559572 12 C 3.562880 2.435466 3.608121 10.394861 1.545835 13 C 4.666826 3.413786 4.407092 11.812879 1.534895 14 C 3.026737 5.387656 7.028656 10.100148 2.552841 15 C 1.294508 4.904987 6.494617 8.864854 2.558649 16 C 5.506868 4.293169 4.675508 12.903360 2.568646 17 C 5.500782 3.694416 4.729780 12.216781 2.550087 18 C 1.380420 6.004575 7.746939 6.860200 4.439607 19 C 6.837164 5.211060 5.222595 14.203289 3.858651 20 C 6.833223 4.715170 5.267836 13.572744 3.841500 21 C 6.035787 2.196546 1.321441 12.223787 3.607117 22 C 2.310344 6.499832 7.948096 7.763302 4.817946 23 C 7.385058 5.360190 5.476414 14.483167 4.324182 24 C 2.458987 6.711204 8.584853 5.385874 5.546776 25 C 6.394678 1.319648 1.353654 11.696666 4.131091 26 C 3.742802 7.899321 9.661376 4.826413 6.834957 27 C 2.834351 6.492540 8.547622 4.827817 5.598418 28 C 4.877161 8.749864 10.577829 3.505768 7.930677 29 C 4.217638 7.498922 9.567493 3.506602 6.889078 30 C 5.070201 8.573703 10.537643 2.591244 7.957290 31 C 6.469863 9.704610 11.673182 1.157465 9.278305 32 H 3.325008 4.972103 6.096204 10.932757 2.140261 33 H 2.945209 2.741994 4.156931 9.416551 2.159467 34 H 4.039392 3.306868 3.916438 11.073499 2.190110 35 H 2.798505 5.294896 7.175590 9.317531 2.829825 36 H 4.063076 5.511923 6.989041 11.063074 2.770565 37 H 3.260632 6.391977 7.985923 10.147324 3.500255 38 H 3.785175 1.939530 4.073112 9.695257 1.941837 39 H 5.283146 3.548271 4.969621 11.525026 2.716206 40 H 7.563695 6.044633 5.772675 15.036538 4.718821 41 H 7.581041 5.292639 5.856666 13.993386 4.713444 42 H 6.381448 3.225869 2.149558 12.822569 4.015815 43 H 3.352698 7.361564 8.691934 7.729672 5.837559 44 H 7.104151 2.100440 2.149791 11.865781 4.966004 45 H 4.102071 8.321243 9.927630 5.627696 7.128936 46 H 2.454151 5.734870 7.876414 5.645876 4.812163 47 H 5.842132 9.705158 11.457024 3.487609 8.911049 48 H 4.846320 7.621539 9.752054 3.488862 7.211364 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823987 4.481740 17 C 3.571355 3.638558 1.393810 3.636540 4.924494 18 C 3.676962 4.442302 5.911486 4.281164 2.220130 19 C 4.429438 4.394268 2.446961 4.843547 5.816902 20 C 4.741255 4.799343 2.435528 4.689839 6.172156 21 C 4.906918 2.534532 3.630148 6.128943 5.435021 22 C 3.915956 4.588347 6.198473 4.752759 2.437038 23 C 5.062659 5.077194 2.789307 5.182695 6.521384 24 C 4.943723 5.557903 7.046802 5.336504 3.586238 25 C 5.647424 3.482279 4.228026 6.576757 6.158364 26 C 6.168896 6.702268 8.340922 6.600415 4.727600 27 C 5.221931 5.789682 7.053497 5.390215 4.121434 28 C 7.359266 7.823415 9.441741 7.676907 5.974099 29 C 6.582505 7.054558 8.321406 6.660264 5.505284 30 C 7.540191 7.980335 9.436519 7.705967 6.302365 31 C 8.919210 9.304584 10.739046 9.017132 7.717823 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149148 2.583524 34 H 2.762397 1.088455 2.830496 4.234386 3.119113 35 H 2.165342 4.181709 3.547709 1.089622 2.745673 36 H 2.173325 4.243844 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225800 2.420654 2.734204 3.779308 3.761195 39 H 3.766052 3.875921 2.128357 3.651253 4.959474 40 H 5.136660 5.075877 3.422148 5.617402 6.451576 41 H 5.627214 5.708557 3.420823 5.398475 7.033816 42 H 5.097117 2.872668 3.943430 6.407547 5.614296 43 H 4.949952 5.468403 7.200696 5.791726 3.496113 44 H 6.495970 4.465832 5.024065 7.292692 6.998832 45 H 6.352827 6.887890 8.610005 6.898685 4.855082 46 H 4.569958 5.179362 6.204826 4.639592 3.714091 47 H 8.297607 8.730577 10.426649 8.647389 6.869668 48 H 7.045076 7.477036 8.566725 6.994219 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633692 6.827457 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310912 6.813602 4.518750 4.991483 22 C 6.653450 7.303320 1.365162 8.000747 8.563177 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807560 1.474510 9.259005 9.174062 25 C 4.884923 4.335530 7.259165 5.552315 5.060296 26 C 9.119622 9.163913 2.508820 10.482838 10.526051 27 C 8.102197 7.584438 2.482817 9.406197 8.956638 28 C 10.312635 10.156689 3.777598 11.669494 11.532985 29 C 9.421297 8.751579 3.760971 10.708825 10.114369 30 C 10.451529 9.975826 4.268981 11.775853 11.350086 31 C 11.800750 11.197011 5.702743 13.111178 12.562363 32 H 2.730161 3.848704 4.308639 3.954468 4.809366 33 H 4.129682 4.489619 3.621858 5.458314 5.741267 34 H 2.886233 4.123281 4.772274 4.158209 5.112109 35 H 4.556611 3.852607 4.095677 5.578570 5.003816 36 H 3.369188 3.012595 5.347121 4.151957 3.854503 37 H 4.537841 4.636412 4.297590 5.499077 5.579844 38 H 4.018974 2.901423 4.941882 5.074515 4.220421 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833551 2.163827 8.933088 3.395037 1.083093 42 H 3.700248 4.808455 7.077989 4.385750 5.369807 43 H 7.572996 8.342649 2.208949 8.908591 9.588875 44 H 5.769248 4.883559 7.970901 6.332151 5.513931 45 H 9.243948 9.555116 2.738253 10.607663 10.889869 46 H 7.337920 6.623313 2.669538 8.598793 7.985553 47 H 11.244589 11.186987 4.651642 12.609336 12.561414 48 H 9.757922 8.831103 4.627893 10.992497 10.162651 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059405 8.842051 0.000000 24 C 7.796856 2.536422 9.799524 0.000000 25 C 2.090658 7.685052 5.603397 7.941589 0.000000 26 C 8.857982 3.024203 11.097962 1.399388 9.079875 27 C 7.926488 3.767813 9.757187 1.398642 7.712027 28 C 9.884284 4.405457 12.201770 2.419770 9.892991 29 C 9.056056 4.948766 10.991068 2.419813 8.649439 30 C 9.976900 5.208548 12.156858 2.794630 9.699940 31 C 11.201793 6.618677 13.431967 4.228410 10.773509 32 H 4.947218 4.215792 4.824631 5.691174 6.037782 33 H 3.195664 3.839060 6.118456 4.637757 3.873898 34 H 2.645964 4.605465 5.097900 6.031646 4.138472 35 H 6.406644 4.861301 5.736614 4.900057 6.528372 36 H 6.159569 5.777534 4.329355 6.398919 6.583053 37 H 7.008452 4.625880 5.935974 5.362740 7.594564 38 H 3.697151 5.684934 5.120538 5.623561 3.160195 39 H 4.698345 7.295130 3.367642 7.440015 4.283001 40 H 5.025316 8.494584 2.159903 9.968126 6.297046 41 H 5.777242 9.439747 2.140102 9.853657 5.528267 42 H 1.080585 6.936313 5.163061 8.177393 3.149565 43 H 7.617142 1.079287 9.813013 2.940815 8.493908 44 H 3.135119 8.509975 6.189956 8.513139 1.080679 45 H 9.031669 2.727609 11.339833 2.159959 9.481503 46 H 7.302430 4.030907 8.852364 2.142500 6.975373 47 H 10.748531 5.065558 13.191728 3.402125 10.819530 48 H 9.362675 5.889201 11.143605 3.402376 8.723695 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141405 8.073279 7.518854 8.387845 33 H 5.731755 4.917682 6.823758 6.153618 7.008347 34 H 7.067684 6.470568 8.280217 7.775398 8.595857 35 H 6.224304 4.701932 7.166619 5.886403 7.024681 36 H 7.680949 6.375531 8.741115 7.614137 8.715061 37 H 6.504515 5.571553 7.605663 6.821191 7.746781 38 H 6.955605 5.255183 7.803159 6.327505 7.532614 39 H 8.826252 7.037816 9.711298 8.112425 9.396695 40 H 11.132481 10.224400 12.368127 11.554386 12.564779 41 H 11.230627 9.507908 12.165842 10.588789 11.876852 42 H 9.167908 8.470930 10.274673 9.656120 10.499847 43 H 2.913644 4.308265 4.247041 5.307085 5.284613 44 H 9.651619 8.133129 10.353587 8.948834 10.033944 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327289 3.265166 0.000000 34 H 9.959647 2.608902 1.777350 0.000000 35 H 8.271463 3.056879 4.254528 4.738789 0.000000 36 H 9.999287 2.498744 4.718846 4.533597 1.773681 37 H 9.061946 2.475385 4.855803 4.874971 1.772258 38 H 8.700272 4.038326 2.603663 3.470058 3.477680 39 H 10.548648 4.311493 4.531879 4.585642 3.549686 40 H 13.927022 4.477943 6.132912 4.635493 6.447291 41 H 13.026649 5.789064 6.596794 6.113130 5.568032 42 H 11.771235 4.910168 3.575964 2.545157 6.840903 43 H 6.623873 5.149572 4.681481 5.390032 5.915659 44 H 11.009873 6.969150 4.770591 5.190581 7.126346 45 H 4.580013 6.836098 5.939866 7.091036 6.682299 46 H 4.595033 5.574941 4.423468 5.960597 3.854180 47 H 2.673218 8.949867 7.714366 9.121508 8.182268 48 H 2.673265 8.047478 6.637863 8.294766 6.107456 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163260 4.707227 2.416138 0.000000 40 H 4.955239 6.143329 6.051617 4.946092 0.000000 41 H 4.522484 6.287176 4.770822 2.497653 4.292754 42 H 6.428778 7.184705 4.526899 5.369517 4.672744 43 H 6.811779 5.584847 6.680562 8.355610 9.334176 44 H 7.266027 8.341991 3.683776 4.666419 7.111643 45 H 7.984745 6.706463 7.484865 9.329373 11.167902 46 H 5.552080 4.969858 4.337195 6.019873 9.470267 47 H 9.723154 8.514017 8.835220 10.768338 13.269622 48 H 7.863707 7.240155 6.406110 8.085261 11.896577 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484355 7.601744 0.000000 44 H 5.792648 4.165204 9.321241 0.000000 45 H 11.664988 9.218034 2.253662 10.135836 0.000000 46 H 8.490710 7.914161 4.778587 7.370245 4.288528 47 H 13.215799 11.090442 4.696737 11.287895 2.452411 48 H 10.533798 10.054287 6.327497 8.902416 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988600944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3491 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000002972 -0.000002312 2 9 0.000000394 -0.000002084 -0.000000577 3 9 -0.000000210 0.000001309 0.000000411 4 8 -0.000000304 0.000001391 0.000000449 5 7 0.000000060 -0.000001116 0.000002854 6 7 0.000000323 -0.000000205 -0.000001385 7 7 -0.000000067 0.000000374 0.000003485 8 7 0.000000081 -0.000000813 0.000004943 9 7 -0.000000296 0.000002236 -0.000000695 10 6 0.000000090 0.000000180 0.000000264 11 6 0.000000160 -0.000000370 -0.000001364 12 6 0.000000131 -0.000001050 0.000001283 13 6 -0.000000157 0.000000458 -0.000000024 14 6 -0.000000041 0.000000879 -0.000002757 15 6 0.000000194 -0.000001034 -0.000001298 16 6 -0.000000038 -0.000000875 0.000000432 17 6 -0.000000419 0.000001906 0.000000513 18 6 -0.000000102 -0.000001226 -0.000001805 19 6 0.000000338 -0.000000422 0.000000167 20 6 -0.000000527 0.000002155 0.000000692 21 6 0.000000324 -0.000001766 0.000003889 22 6 0.000000690 -0.000002574 -0.000001773 23 6 -0.000000245 0.000001092 -0.000000046 24 6 0.000000195 -0.000000419 -0.000001407 25 6 -0.000000453 0.000000301 0.000005235 26 6 0.000000475 -0.000001275 -0.000001682 27 6 -0.000000197 0.000001149 -0.000001048 28 6 0.000000123 -0.000000643 -0.000001409 29 6 -0.000000263 0.000001746 -0.000000577 30 6 -0.000000088 0.000000997 -0.000001198 31 6 -0.000000527 0.000001513 -0.000000634 32 1 0.000000302 -0.000001219 -0.000001897 33 1 0.000000186 -0.000001352 0.000001380 34 1 0.000000364 -0.000002381 0.000000961 35 1 -0.000000288 0.000001944 -0.000002278 36 1 -0.000000187 0.000001486 -0.000002589 37 1 -0.000000040 0.000000687 -0.000003786 38 1 -0.000000285 0.000001533 0.000001752 39 1 -0.000000495 0.000002745 0.000000819 40 1 0.000000220 -0.000001375 -0.000000259 41 1 -0.000000675 0.000003318 0.000000881 42 1 0.000000344 -0.000002759 0.000003558 43 1 0.000000776 -0.000003554 -0.000002154 44 1 -0.000000381 0.000001132 0.000005821 45 1 0.000000513 -0.000002440 -0.000002173 46 1 -0.000000278 0.000001695 -0.000000583 47 1 0.000000293 -0.000001239 -0.000001807 48 1 -0.000000557 0.000002936 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005821 RMS 0.000001595 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 0.000000063 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= 5.46D-12 DEPred=-3.69D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00289 0.00304 0.00386 0.00534 Eigenvalues --- 0.00725 0.01020 0.01216 0.01505 0.01578 Eigenvalues --- 0.01833 0.01906 0.02053 0.02116 0.02142 Eigenvalues --- 0.02173 0.02183 0.02194 0.02217 0.02223 Eigenvalues --- 0.02231 0.02238 0.02258 0.02270 0.02286 Eigenvalues --- 0.02302 0.02304 0.02315 0.02364 0.02468 Eigenvalues --- 0.02533 0.02820 0.02958 0.03363 0.03909 Eigenvalues --- 0.04869 0.05037 0.05463 0.05569 0.05688 Eigenvalues --- 0.05805 0.05897 0.06618 0.06709 0.07385 Eigenvalues --- 0.07667 0.08008 0.08560 0.09389 0.12240 Eigenvalues --- 0.13547 0.14917 0.15539 0.15970 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16015 Eigenvalues --- 0.16078 0.16087 0.16146 0.16672 0.17192 Eigenvalues --- 0.17745 0.19182 0.20352 0.21952 0.22369 Eigenvalues --- 0.22721 0.23028 0.23419 0.23846 0.24250 Eigenvalues --- 0.24331 0.24614 0.24861 0.24990 0.25114 Eigenvalues --- 0.25175 0.25846 0.26112 0.26811 0.27553 Eigenvalues --- 0.28053 0.29451 0.29580 0.30711 0.31776 Eigenvalues --- 0.32386 0.32583 0.34106 0.34573 0.34694 Eigenvalues --- 0.34787 0.34820 0.34956 0.35172 0.35263 Eigenvalues --- 0.35500 0.35530 0.35542 0.35625 0.35638 Eigenvalues --- 0.35701 0.35760 0.35803 0.36076 0.36199 Eigenvalues --- 0.36498 0.40620 0.41858 0.42182 0.42836 Eigenvalues --- 0.43342 0.44621 0.45753 0.46436 0.46557 Eigenvalues --- 0.46846 0.47204 0.47798 0.47855 0.48141 Eigenvalues --- 0.49040 0.49589 0.49849 0.50750 0.52034 Eigenvalues --- 0.52845 0.53831 0.55339 0.56648 0.61658 Eigenvalues --- 0.63418 0.66385 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.70117296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62584 0.37416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 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0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.513748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742083 2.564953 2 9 0 -3.544093 -1.096325 1.742061 3 9 0 -7.012065 -1.095455 -1.396307 4 8 0 -0.865235 0.259276 -1.277708 5 7 0 -2.115875 2.041380 0.698022 6 7 0 1.541445 -1.027593 0.241450 7 7 0 -1.825216 2.732967 -0.428541 8 7 0 -3.466574 3.760630 0.715376 9 7 0 8.631471 0.989055 -1.646314 10 6 0 -1.554565 -0.222008 -0.147395 11 6 0 -0.891108 -1.573625 0.259080 12 6 0 -1.418867 0.803647 1.001179 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807394 -2.533714 -0.931456 15 6 0 0.474804 -1.398866 0.874053 16 6 0 -3.958746 -0.882453 0.470404 17 6 0 -3.520401 -0.262407 -1.771218 18 6 0 2.647328 -0.984036 1.066485 19 6 0 -5.295154 -1.103966 0.198062 20 6 0 -4.854919 -0.471500 -2.097407 21 6 0 -3.096828 2.668742 1.361345 22 6 0 2.403779 -1.338307 2.362188 23 6 0 -5.719129 -0.888640 -1.101628 24 6 0 3.943464 -0.568812 0.499211 25 6 0 -2.662904 3.751180 -0.373845 26 6 0 5.124080 -0.627854 1.248176 27 6 0 4.002234 -0.102840 -0.818217 28 6 0 6.330480 -0.227818 0.702104 29 6 0 5.204179 0.298833 -1.375166 30 6 0 6.375561 0.238885 -0.615459 31 6 0 7.623714 0.653812 -1.186138 32 1 0 -1.536247 -2.013697 1.023175 33 1 0 -0.361594 1.030401 1.145503 34 1 0 -1.833007 0.414631 1.929558 35 1 0 -0.149579 -2.126528 -1.698760 36 1 0 -1.795148 -2.698582 -1.365890 37 1 0 -0.410386 -3.497907 -0.606881 38 1 0 -1.056864 1.213271 -1.356941 39 1 0 -2.821396 0.056180 -2.533925 40 1 0 -5.975927 -1.431736 0.973049 41 1 0 -5.224423 -0.316779 -3.103697 42 1 0 -3.499199 2.303503 2.295349 43 1 0 3.089952 -1.379091 3.194271 44 1 0 -2.689086 4.508829 -1.144008 45 1 0 5.108134 -0.995758 2.267454 46 1 0 3.089283 -0.059082 -1.398381 47 1 0 7.239640 -0.277948 1.289828 48 1 0 5.240099 0.660196 -2.396380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099200 3.602085 6.180504 2.939984 0.000000 6 N 2.557090 5.302759 8.709155 3.123456 4.796148 7 N 5.967290 4.725413 6.518956 2.786000 1.353484 8 N 7.173805 4.964887 6.372698 4.795710 2.186438 9 N 9.345743 12.809147 15.783786 9.531834 11.050282 10 C 3.869018 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690728 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386128 2.814964 5.029792 15 C 1.746878 4.122681 7.829419 3.029061 4.310208 16 C 5.222989 1.354544 3.585071 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229182 9.969034 4.402177 5.654822 19 C 6.521437 2.334567 2.343047 4.864207 4.500108 20 C 7.398970 4.104898 2.352476 4.138058 4.650952 21 C 5.973843 3.810607 6.091216 4.213091 1.340094 22 C 1.716314 5.985006 10.141172 5.146606 5.883791 23 C 7.483049 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130767 5.192952 6.600622 25 C 7.102590 5.362077 6.591701 4.030134 2.090827 26 C 4.703768 8.694861 12.429721 6.560410 7.735918 27 C 4.972219 8.030510 11.074035 4.902500 6.657922 28 C 6.076777 9.967096 13.534387 7.478985 8.745867 29 C 6.288669 9.391264 12.295573 6.070325 7.804984 30 C 6.760816 10.283007 13.476599 7.271046 8.779448 31 C 8.190626 11.677210 14.741443 8.498605 10.016736 32 H 2.769235 2.321597 6.056538 3.303138 4.109178 33 H 3.306466 3.873906 7.430265 2.592343 2.073600 34 H 3.422977 2.290406 6.337537 3.353696 2.059856 35 H 4.374095 4.941993 6.946100 2.526164 5.194453 36 H 4.778499 3.909654 5.457762 3.101844 5.179752 37 H 3.805959 4.594045 7.069451 3.843607 5.940974 38 H 5.231914 4.596124 6.387189 0.976271 2.455635 39 H 6.478653 4.487161 4.492454 2.333645 3.858013 40 H 6.916774 2.572489 2.607779 5.834775 5.199825 41 H 8.356733 5.187732 2.591753 4.761155 5.447665 42 H 5.871814 3.444847 6.125477 4.887061 2.129260 43 H 2.452043 6.797016 11.099757 6.190827 6.710553 44 H 8.040143 6.362247 7.082359 4.626339 3.132084 45 H 4.433534 8.668748 12.662240 7.058641 7.992098 46 H 4.901233 7.412147 10.154374 3.969146 5.991704 47 H 6.775762 10.824193 14.525658 8.518794 9.656872 48 H 7.110884 9.867831 12.417648 6.219908 8.098972 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670825 12.634156 0.000000 10 C 3.222646 2.980633 4.501284 10.366714 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562874 2.435466 3.608121 10.394849 1.545835 13 C 4.666825 3.413785 4.407099 11.812877 1.534895 14 C 3.026739 5.387654 7.028660 10.100153 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506867 4.293170 4.675518 12.903356 2.568647 17 C 5.500784 3.694414 4.729786 12.216781 2.550087 18 C 1.380420 6.004570 7.746930 6.860200 4.439606 19 C 6.837162 5.211061 5.222606 14.203286 3.858651 20 C 6.833225 4.715169 5.267844 13.572746 3.841501 21 C 6.035780 2.196546 1.321441 12.223762 3.607120 22 C 2.310345 6.499834 7.948093 7.763301 4.817947 23 C 7.385059 5.360190 5.476424 14.483167 4.324182 24 C 2.458987 6.711195 8.584839 5.385873 5.546774 25 C 6.394670 1.319648 1.353654 11.696641 4.131092 26 C 3.742802 7.899317 9.661366 4.826412 6.834957 27 C 2.834351 6.492521 8.547597 4.827817 5.598413 28 C 4.877161 8.749856 10.577815 3.505767 7.930676 29 C 4.217639 7.498900 9.567464 3.506602 6.889073 30 C 5.070201 8.573688 10.537620 2.591244 7.957287 31 C 6.469863 9.704593 11.673155 1.157465 9.278300 32 H 3.325008 4.972102 6.096209 10.932757 2.140262 33 H 2.945201 2.741995 4.156929 9.416537 2.159467 34 H 4.039387 3.306868 3.916438 11.073488 2.190109 35 H 2.798505 5.294894 7.175593 9.317534 2.829826 36 H 4.063077 5.511918 6.989045 11.063077 2.770564 37 H 3.260638 6.391975 7.985926 10.147336 3.500255 38 H 3.785172 1.939528 4.073112 9.695248 1.941837 39 H 5.283148 3.548268 4.969624 11.525028 2.716206 40 H 7.563693 6.044634 5.772687 15.036535 4.718822 41 H 7.581044 5.292638 5.856673 13.993390 4.713444 42 H 6.381441 3.225870 2.149558 12.822544 4.015819 43 H 3.352698 7.361567 8.691932 7.729671 5.837561 44 H 7.104143 2.100440 2.149791 11.865754 4.966004 45 H 4.102070 8.321245 9.927628 5.627696 7.128937 46 H 2.454152 5.734843 7.876384 5.645876 4.812155 47 H 5.842131 9.705155 11.457013 3.487609 8.911049 48 H 4.846320 7.621512 9.752019 3.488861 7.211357 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442298 5.911485 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534532 3.630154 6.128947 5.435020 22 C 3.915956 4.588347 6.198473 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557896 7.046801 5.336506 3.586238 25 C 5.647425 3.482279 4.228029 6.576758 6.158363 26 C 6.168896 6.702265 8.340922 6.600415 4.727599 27 C 5.221932 5.789668 7.053495 5.390221 4.121435 28 C 7.359266 7.823410 9.441741 7.676908 5.974099 29 C 6.582506 7.054544 8.321403 6.660271 5.505284 30 C 7.540191 7.980325 9.436518 7.705971 6.302365 31 C 8.919210 9.304572 10.739044 9.017137 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734205 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097122 2.872669 3.943438 6.407554 5.614296 43 H 4.949952 5.468405 7.200696 5.791725 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352826 6.887892 8.610006 6.898681 4.855081 46 H 4.569959 5.179344 6.204822 4.639602 3.714092 47 H 8.297607 8.730573 10.426649 8.647389 6.869668 48 H 7.045077 7.477018 8.566721 6.994228 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761338 4.310917 6.813594 4.518760 4.991490 22 C 6.653448 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807561 1.474511 9.259003 9.174064 25 C 4.884928 4.335532 7.259159 5.552321 5.060299 26 C 9.119620 9.163915 2.508820 10.482836 10.526053 27 C 8.102194 7.584439 2.482817 9.406195 8.956640 28 C 10.312633 10.156691 3.777598 11.669492 11.532987 29 C 9.421293 8.751580 3.760971 10.708823 10.114371 30 C 10.451526 9.975828 4.268981 11.775850 11.350088 31 C 11.800746 11.197012 5.702743 13.111176 12.562365 32 H 2.730160 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621852 5.458313 5.741267 34 H 2.886230 4.123278 4.772271 4.158206 5.112106 35 H 4.556616 3.852614 4.095675 5.578576 5.003825 36 H 3.369192 3.012596 5.347121 4.151962 3.854505 37 H 4.537841 4.636414 4.297595 5.499077 5.579846 38 H 4.018975 2.901425 4.941881 5.074517 4.220422 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700260 4.808462 7.077980 4.385762 5.369816 43 H 7.572994 8.342652 2.208950 8.908589 9.588877 44 H 5.769253 4.883561 7.970894 6.332157 5.513935 45 H 9.243946 9.555119 2.738253 10.607662 10.889871 46 H 7.337915 6.623312 2.669538 8.598790 7.985554 47 H 11.244587 11.186989 4.651642 12.609335 12.561417 48 H 9.757918 8.831103 4.627893 10.992495 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059413 8.842050 0.000000 24 C 7.796842 2.536422 9.799525 0.000000 25 C 2.090658 7.685052 5.603402 7.941577 0.000000 26 C 8.857973 3.024203 11.097962 1.399389 9.079868 27 C 7.926465 3.767813 9.757187 1.398642 7.712004 28 C 9.884271 4.405456 12.201771 2.419770 9.892980 29 C 9.056031 4.948765 10.991068 2.419813 8.649413 30 C 9.976880 5.208548 12.156858 2.794630 9.699920 31 C 11.201769 6.618676 13.431967 4.228409 10.773486 32 H 4.947223 4.215792 4.824629 5.691174 6.037784 33 H 3.195662 3.839061 6.118455 4.637748 3.873898 34 H 2.645964 4.605466 5.097896 6.031640 4.138473 35 H 6.406648 4.861298 5.736621 4.900057 6.528373 36 H 6.159574 5.777533 4.329359 6.398921 6.583053 37 H 7.008456 4.625880 5.935975 5.362747 7.594565 38 H 3.697152 5.684937 5.120540 5.623557 3.160194 39 H 4.698348 7.295133 3.367642 7.440018 4.283001 40 H 5.025326 8.494581 2.159903 9.968124 6.297053 41 H 5.777248 9.439750 2.140102 9.853660 5.528270 42 H 1.080585 6.936310 5.163072 8.177380 3.149565 43 H 7.617140 1.079287 9.813012 2.940814 8.493909 44 H 3.135119 8.509975 6.189961 8.513126 1.080679 45 H 9.031667 2.727609 11.339833 2.159959 9.481503 46 H 7.302403 4.030907 8.852364 2.142500 6.975344 47 H 10.748520 5.065558 13.191729 3.402125 10.819522 48 H 9.362644 5.889201 11.143606 3.402376 8.723662 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806698 6.141406 8.073279 7.518855 8.387845 33 H 5.731751 4.917665 6.823751 6.153600 7.008334 34 H 7.067681 6.470556 8.280212 7.775385 8.595848 35 H 6.224301 4.701937 7.166617 5.886409 7.024683 36 H 7.680948 6.375536 8.741115 7.614142 8.715064 37 H 6.504518 5.571567 7.605669 6.821205 7.746791 38 H 6.955605 5.255173 7.803156 6.327495 7.532607 39 H 8.826255 7.037817 9.711301 8.112427 9.396697 40 H 11.132479 10.224397 12.368124 11.554383 12.564776 41 H 11.230631 9.507912 12.165846 10.588793 11.876857 42 H 9.167898 8.470908 10.274658 9.656095 10.499826 43 H 2.913644 4.308264 4.247040 5.307084 5.284612 44 H 9.651612 8.133105 10.353575 8.948806 10.033923 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327275 3.265166 0.000000 34 H 9.959636 2.608903 1.777350 0.000000 35 H 8.271466 3.056879 4.254525 4.738788 0.000000 36 H 9.999290 2.498745 4.718844 4.533598 1.773681 37 H 9.061957 2.475384 4.855802 4.874970 1.772259 38 H 8.700264 4.038326 2.603664 3.470058 3.477680 39 H 10.548650 4.311492 4.531879 4.585639 3.549693 40 H 13.927018 4.477941 6.132911 4.635490 6.447297 41 H 13.026653 5.789063 6.596795 6.113127 5.568041 42 H 11.771211 4.910175 3.575961 2.545159 6.840909 43 H 6.623872 5.149572 4.681482 5.390034 5.915655 44 H 11.009849 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836097 5.939867 7.091038 6.682293 46 H 4.595033 5.574942 4.423446 5.960581 3.854190 47 H 2.673218 8.949867 7.714362 9.121505 8.182265 48 H 2.673265 8.047479 6.637842 8.294750 6.107465 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163258 4.707229 2.416139 0.000000 40 H 4.955245 6.143329 6.051619 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428787 7.184710 4.526900 5.369522 4.672758 43 H 6.811778 5.584847 6.680565 8.355613 9.334172 44 H 7.266025 8.341990 3.683774 4.666418 7.111650 45 H 7.984742 6.706461 7.484868 9.329376 11.167900 46 H 5.552087 4.969876 4.337180 6.019873 9.470264 47 H 9.723153 8.514021 8.835219 10.768342 13.269620 48 H 7.863714 7.240173 6.406096 8.085262 11.896574 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484357 7.601741 0.000000 44 H 5.792651 4.165204 9.321242 0.000000 45 H 11.664991 9.218030 2.253662 10.135837 0.000000 46 H 8.490713 7.914136 4.778586 7.370215 4.288528 47 H 13.215803 11.090430 4.696737 11.287887 2.452412 48 H 10.533803 10.054258 6.327496 8.902380 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988998826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2023 1583. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000582 -0.000002856 -0.000002066 2 9 0.000000415 -0.000002137 -0.000000443 3 9 -0.000000223 0.000001299 0.000000377 4 8 -0.000000291 0.000001387 0.000000549 5 7 0.000000093 -0.000000976 0.000002880 6 7 0.000000197 -0.000000249 -0.000001407 7 7 -0.000000038 0.000000489 0.000003569 8 7 0.000000005 -0.000001025 0.000005017 9 7 -0.000000439 0.000002152 -0.000000615 10 6 0.000000024 0.000000129 0.000000175 11 6 0.000000141 -0.000000382 -0.000001479 12 6 0.000000190 -0.000001194 0.000001320 13 6 -0.000000080 0.000000441 0.000000190 14 6 -0.000000090 0.000000993 -0.000002653 15 6 0.000000252 -0.000001037 -0.000001532 16 6 0.000000068 -0.000000763 0.000000117 17 6 -0.000000409 0.000001883 0.000000505 18 6 0.000000144 -0.000001131 -0.000001686 19 6 0.000000152 -0.000000453 0.000000013 20 6 -0.000000464 0.000002179 0.000000645 21 6 0.000000130 -0.000001647 0.000003865 22 6 0.000000603 -0.000002647 -0.000001930 23 6 -0.000000222 0.000001037 0.000000218 24 6 0.000000141 -0.000000421 -0.000001401 25 6 -0.000000325 0.000000301 0.000005101 26 6 0.000000284 -0.000001250 -0.000001705 27 6 -0.000000202 0.000001045 -0.000000866 28 6 0.000000144 -0.000000627 -0.000001366 29 6 -0.000000416 0.000001721 -0.000000743 30 6 -0.000000195 0.000000907 -0.000001007 31 6 -0.000000067 0.000001697 -0.000000893 32 1 0.000000280 -0.000001248 -0.000001876 33 1 0.000000217 -0.000001344 0.000001365 34 1 0.000000388 -0.000002326 0.000000977 35 1 -0.000000286 0.000001924 -0.000002296 36 1 -0.000000195 0.000001470 -0.000002596 37 1 -0.000000004 0.000000670 -0.000003802 38 1 -0.000000325 0.000001496 0.000001743 39 1 -0.000000534 0.000002771 0.000000785 40 1 0.000000254 -0.000001372 -0.000000256 41 1 -0.000000656 0.000003326 0.000000878 42 1 0.000000380 -0.000002803 0.000003493 43 1 0.000000744 -0.000003560 -0.000002142 44 1 -0.000000393 0.000001155 0.000005843 45 1 0.000000525 -0.000002395 -0.000002157 46 1 -0.000000284 0.000001678 -0.000000626 47 1 0.000000313 -0.000001204 -0.000001786 48 1 -0.000000523 0.000002901 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000052 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= -1.36D-11 DEPred=-9.51D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00203 0.00271 0.00351 0.00556 Eigenvalues --- 0.00658 0.01017 0.01307 0.01529 0.01556 Eigenvalues --- 0.01841 0.01928 0.02059 0.02119 0.02143 Eigenvalues --- 0.02173 0.02185 0.02203 0.02216 0.02222 Eigenvalues --- 0.02234 0.02238 0.02260 0.02269 0.02284 Eigenvalues --- 0.02303 0.02308 0.02315 0.02362 0.02504 Eigenvalues --- 0.02533 0.02820 0.02890 0.03445 0.03932 Eigenvalues --- 0.04938 0.05072 0.05512 0.05597 0.05691 Eigenvalues --- 0.05887 0.06017 0.06689 0.07023 0.07445 Eigenvalues --- 0.07668 0.08147 0.08325 0.09401 0.12600 Eigenvalues --- 0.14940 0.15084 0.15902 0.15976 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16014 Eigenvalues --- 0.16077 0.16100 0.16258 0.16668 0.17462 Eigenvalues --- 0.18039 0.19292 0.20780 0.21915 0.22404 Eigenvalues --- 0.22751 0.23206 0.23670 0.24083 0.24290 Eigenvalues --- 0.24565 0.24665 0.24882 0.24994 0.25124 Eigenvalues --- 0.25291 0.25712 0.26250 0.26873 0.27406 Eigenvalues --- 0.28563 0.29133 0.29588 0.31295 0.31477 Eigenvalues --- 0.32578 0.33399 0.34488 0.34542 0.34612 Eigenvalues --- 0.34711 0.34855 0.34943 0.35139 0.35449 Eigenvalues --- 0.35519 0.35551 0.35608 0.35635 0.35657 Eigenvalues --- 0.35707 0.35764 0.35905 0.36170 0.36229 Eigenvalues --- 0.36945 0.40733 0.42151 0.42835 0.43097 Eigenvalues --- 0.43343 0.44969 0.45962 0.46206 0.46819 Eigenvalues --- 0.47148 0.47292 0.47853 0.48103 0.48163 Eigenvalues --- 0.48763 0.49337 0.50529 0.52090 0.52778 Eigenvalues --- 0.53251 0.53555 0.56229 0.57141 0.62016 Eigenvalues --- 0.63592 0.67695 1.30546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.91091766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53931 0.46069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 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-3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 0.00000 0.00000 -0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 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 0.000011 0.000004 NO Predicted change in Energy=-1.058435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742069 2.564960 2 9 0 -3.544097 -1.096329 1.742058 3 9 0 -7.012058 -1.095461 -1.396322 4 8 0 -0.865231 0.259285 -1.277698 5 7 0 -2.115883 2.041381 0.698030 6 7 0 1.541447 -1.027590 0.241452 7 7 0 -1.825216 2.732975 -0.428527 8 7 0 -3.466599 3.760619 0.715373 9 7 0 8.631476 0.989034 -1.646328 10 6 0 -1.554565 -0.222003 -0.147389 11 6 0 -0.891106 -1.573619 0.259086 12 6 0 -1.418873 0.803651 1.001187 13 6 0 -3.034122 -0.459182 -0.479892 14 6 0 -0.807391 -2.533708 -0.931450 15 6 0 0.474806 -1.398859 0.874057 16 6 0 -3.958746 -0.882455 0.470400 17 6 0 -3.520395 -0.262403 -1.771219 18 6 0 2.647331 -0.984031 1.066487 19 6 0 -5.295152 -1.103971 0.198053 20 6 0 -4.854911 -0.471498 -2.097413 21 6 0 -3.096852 2.668732 1.361342 22 6 0 2.403782 -1.338297 2.362191 23 6 0 -5.719123 -0.888643 -1.101638 24 6 0 3.943467 -0.568812 0.499209 25 6 0 -2.662913 3.751181 -0.373838 26 6 0 5.124084 -0.627856 1.248172 27 6 0 4.002236 -0.102844 -0.818220 28 6 0 6.330485 -0.227826 0.702097 29 6 0 5.204182 0.298824 -1.375172 30 6 0 6.375565 0.238874 -0.615467 31 6 0 7.623718 0.653796 -1.186149 32 1 0 -1.536244 -2.013692 1.023182 33 1 0 -0.361601 1.030408 1.145516 34 1 0 -1.833015 0.414632 1.929565 35 1 0 -0.149580 -2.126520 -1.698756 36 1 0 -1.795146 -2.698579 -1.365881 37 1 0 -0.410380 -3.497900 -0.606876 38 1 0 -1.056860 1.213280 -1.356928 39 1 0 -2.821388 0.056187 -2.533923 40 1 0 -5.975928 -1.431744 0.973037 41 1 0 -5.224412 -0.316776 -3.103703 42 1 0 -3.499232 2.303485 2.295339 43 1 0 3.089956 -1.379078 3.194274 44 1 0 -2.689092 4.508832 -1.143998 45 1 0 5.108139 -0.995758 2.267451 46 1 0 3.089284 -0.059084 -1.398382 47 1 0 7.239646 -0.277957 1.289819 48 1 0 5.240100 0.660185 -2.396386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623200 4.258278 6.295466 0.000000 5 N 5.099196 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302763 8.709153 3.123454 4.796156 7 N 5.967283 4.725416 6.518963 2.786002 1.353484 8 N 7.173804 4.964880 6.372680 4.795705 2.186438 9 N 9.345743 12.809156 15.783782 9.531834 11.050302 10 C 3.869015 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690724 2.945401 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912642 14 C 3.907793 4.086962 6.386121 2.814967 5.029791 15 C 1.746878 4.122685 7.829419 3.029058 4.310210 16 C 5.222993 1.354544 3.585072 3.732191 3.463636 17 C 6.261878 3.610971 3.609189 2.750566 3.657494 18 C 2.535245 6.229188 9.969034 4.402173 5.654829 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398971 4.104898 2.352476 4.138058 4.650950 21 C 5.973844 3.810597 6.091198 4.213087 1.340094 22 C 1.716314 5.985013 10.141175 5.146601 5.883794 23 C 7.483052 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608322 11.130765 5.192949 6.600634 25 C 7.102585 5.362075 6.591697 4.030132 2.090827 26 C 4.703768 8.694869 12.429720 6.560407 7.735930 27 C 4.972219 8.030515 11.074031 4.902499 6.657935 28 C 6.076778 9.967105 13.534386 7.478983 8.745882 29 C 6.288669 9.391270 12.295568 6.070324 7.805000 30 C 6.760816 10.283014 13.476596 7.271045 8.779465 31 C 8.190626 11.677218 14.741438 8.498605 10.016754 32 H 2.769236 2.321597 6.056540 3.303139 4.109176 33 H 3.306460 3.873906 7.430265 2.592342 2.073600 34 H 3.422976 2.290407 6.337539 3.353696 2.059856 35 H 4.374098 4.941988 6.946089 2.526165 5.194452 36 H 4.778500 3.909645 5.457755 3.101851 5.179752 37 H 3.805962 4.594042 7.069448 3.843609 5.940973 38 H 5.231906 4.596124 6.387192 0.976271 2.455634 39 H 6.478651 4.487161 4.492454 2.333645 3.858011 40 H 6.916780 2.572489 2.607779 5.834775 5.199824 41 H 8.356734 5.187732 2.591753 4.761155 5.447663 42 H 5.871818 3.444831 6.125450 4.887055 2.129260 43 H 2.452043 6.797024 11.099761 6.190822 6.710555 44 H 8.040136 6.362247 7.082359 4.626337 3.132084 45 H 4.433535 8.668757 12.662241 7.058638 7.992109 46 H 4.901233 7.412151 10.154368 3.969145 5.991717 47 H 6.775763 10.824203 14.525658 8.518792 9.656888 48 H 7.110884 9.867836 12.417641 6.219908 8.098988 6 7 8 9 10 6 N 0.000000 7 N 5.091674 0.000000 8 N 6.944931 2.249154 0.000000 9 N 7.609139 10.670837 12.634189 0.000000 10 C 3.222647 2.980636 4.501279 10.366718 0.000000 11 C 2.493145 4.460059 5.940998 10.043772 1.559572 12 C 3.562882 2.435465 3.608121 10.394864 1.545835 13 C 4.666825 3.413790 4.407087 11.812878 1.534895 14 C 3.026736 5.387657 7.028653 10.100147 2.552841 15 C 1.294508 4.904985 6.494618 8.864854 2.558650 16 C 5.506868 4.293175 4.675506 12.903359 2.568647 17 C 5.500781 3.694421 4.729771 12.216777 2.550087 18 C 1.380420 6.004571 7.746943 6.860200 4.439607 19 C 6.837163 5.211067 5.222591 14.203288 3.858651 20 C 6.833222 4.715176 5.267826 13.572740 3.841500 21 C 6.035790 2.196546 1.321441 12.223794 3.607113 22 C 2.310344 6.499829 7.948102 7.763302 4.817947 23 C 7.385058 5.360197 5.476406 14.483164 4.324182 24 C 2.458987 6.711199 8.584857 5.385874 5.546776 25 C 6.394676 1.319648 1.353654 11.696662 4.131090 26 C 3.742801 7.899321 9.661388 4.826412 6.834959 27 C 2.834351 6.492529 8.547617 4.827817 5.598415 28 C 4.877161 8.749863 10.577841 3.505767 7.930679 29 C 4.217638 7.498910 9.567488 3.506602 6.889076 30 C 5.070201 8.573698 10.537647 2.591244 7.957290 31 C 6.469863 9.704604 11.673186 1.157465 9.278304 32 H 3.325008 4.972103 6.096202 10.932757 2.140261 33 H 2.945212 2.741991 4.156933 9.416556 2.159467 34 H 4.039396 3.306868 3.916438 11.073505 2.190109 35 H 2.798504 5.294897 7.175586 9.317530 2.829824 36 H 4.063075 5.511926 6.989035 11.063073 2.770565 37 H 3.260632 6.391978 7.985920 10.147324 3.500255 38 H 3.785171 1.939530 4.073108 9.695251 1.941837 39 H 5.283144 3.548274 4.969611 11.525021 2.716206 40 H 7.563695 6.044640 5.772673 15.036538 4.718821 41 H 7.581040 5.292645 5.856654 13.993381 4.713444 42 H 6.381453 3.225870 2.149558 12.822581 4.015811 43 H 3.352698 7.361561 8.691942 7.729672 5.837560 44 H 7.104147 2.100440 2.149790 11.865773 4.966003 45 H 4.102070 8.321248 9.927648 5.627696 7.128939 46 H 2.454152 5.734852 7.876401 5.645876 4.812157 47 H 5.842131 9.705161 11.457040 3.487609 8.911052 48 H 4.846320 7.621524 9.752043 3.488862 7.211361 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907443 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823984 4.481740 17 C 3.571356 3.638557 1.393810 3.636540 4.924494 18 C 3.676961 4.442306 5.911486 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843545 5.816903 20 C 4.741256 4.799342 2.435528 4.689839 6.172156 21 C 4.906916 2.534532 3.630141 6.128940 5.435023 22 C 3.915956 4.588350 6.198474 4.752758 2.437038 23 C 5.062659 5.077193 2.789307 5.182694 6.521384 24 C 4.943723 5.557906 7.046802 5.336503 3.586238 25 C 5.647423 3.482279 4.228026 6.576756 6.158363 26 C 6.168895 6.702275 8.340923 6.600411 4.727599 27 C 5.221931 5.789680 7.053494 5.390217 4.121434 28 C 7.359265 7.823422 9.441742 7.676903 5.974099 29 C 6.582505 7.054557 8.321403 6.660266 5.505284 30 C 7.540191 7.980338 9.436518 7.705966 6.302365 31 C 8.919210 9.304587 10.739045 9.017131 7.717822 32 H 1.092570 2.819872 2.630470 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149149 2.583525 34 H 2.762397 1.088455 2.830494 4.234386 3.119116 35 H 2.165341 4.181710 3.547708 1.089622 2.745672 36 H 2.173325 4.243844 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420652 2.734207 3.779310 3.761192 39 H 3.766053 3.875920 2.128357 3.651254 4.959474 40 H 5.136659 5.075877 3.422148 5.617398 6.451577 41 H 5.627215 5.708556 3.420823 5.398476 7.033816 42 H 5.097115 2.872669 3.943420 6.407543 5.614300 43 H 4.949952 5.468406 7.200697 5.791726 3.496113 44 H 6.495969 4.465831 5.024067 7.292691 6.998829 45 H 6.352826 6.887901 8.610008 6.898678 4.855081 46 H 4.569958 5.179355 6.204821 4.639598 3.714091 47 H 8.297607 8.730586 10.426650 8.647384 6.869668 48 H 7.045076 7.477032 8.566720 6.994222 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827456 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761324 4.310902 6.813608 4.518744 4.991473 22 C 6.653452 7.303320 1.365162 8.000749 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807558 1.474510 9.259005 9.174060 25 C 4.884926 4.335528 7.259164 5.552318 5.060295 26 C 9.119624 9.163912 2.508820 10.482839 10.526050 27 C 8.102195 7.584434 2.482817 9.406195 8.956634 28 C 10.312637 10.156688 3.777598 11.669495 11.532983 29 C 9.421295 8.751575 3.760971 10.708823 10.114365 30 C 10.451529 9.975823 4.268981 11.775852 11.350083 31 C 11.800749 11.197007 5.702743 13.111177 12.562359 32 H 2.730161 3.848706 4.308640 3.954468 4.809368 33 H 4.129682 4.489619 3.621861 5.458313 5.741266 34 H 2.886231 4.123279 4.772280 4.158207 5.112107 35 H 4.556609 3.852606 4.095675 5.578567 5.003815 36 H 3.369184 3.012596 5.347120 4.151953 3.854502 37 H 4.537839 4.636413 4.297589 5.499074 5.579844 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700238 4.808442 7.077999 4.385737 5.369792 43 H 7.572999 8.342650 2.208950 8.908595 9.588877 44 H 5.769253 4.883560 7.970897 6.332157 5.513934 45 H 9.243951 9.555117 2.738253 10.607667 10.889869 46 H 7.337916 6.623307 2.669537 8.598789 7.985547 47 H 11.244592 11.186987 4.651642 12.609339 12.561413 48 H 9.757918 8.831097 4.627893 10.992493 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059396 8.842052 0.000000 24 C 7.796862 2.536422 9.799523 0.000000 25 C 2.090657 7.685053 5.603399 7.941588 0.000000 26 C 8.857996 3.024203 11.097962 1.399388 9.079879 27 C 7.926486 3.767812 9.757184 1.398642 7.712017 28 C 9.884297 4.405457 12.201770 2.419770 9.892994 29 C 9.056055 4.948765 10.991064 2.419813 8.649429 30 C 9.976907 5.208548 12.156856 2.794630 9.699937 31 C 11.201799 6.618677 13.431965 4.228410 10.773506 32 H 4.947215 4.215793 4.824632 5.691174 6.037782 33 H 3.195667 3.839063 6.118455 4.637761 3.873897 34 H 2.645964 4.605472 5.097897 6.031652 4.138473 35 H 6.406641 4.861300 5.736611 4.900055 6.528371 36 H 6.159563 5.777533 4.329352 6.398918 6.583052 37 H 7.008449 4.625878 5.935973 5.362739 7.594563 38 H 3.697148 5.684930 5.120542 5.623555 3.160192 39 H 4.698335 7.295129 3.367642 7.440012 4.282997 40 H 5.025311 8.494588 2.159903 9.968127 6.297050 41 H 5.777231 9.439748 2.140102 9.853654 5.528265 42 H 1.080585 6.936326 5.163046 8.177404 3.149565 43 H 7.617152 1.079287 9.813015 2.940814 8.493909 44 H 3.135119 8.509973 6.189961 8.513134 1.080679 45 H 9.031689 2.727610 11.339835 2.159959 9.481513 46 H 7.302420 4.030906 8.852359 2.142500 6.975356 47 H 10.748548 5.065558 13.191729 3.402125 10.819537 48 H 9.362669 5.889201 11.143600 3.402376 8.723680 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073279 7.518854 8.387845 33 H 5.731764 4.917682 6.823766 6.153618 7.008351 34 H 7.067694 6.470569 8.280227 7.775399 8.595863 35 H 6.224300 4.701934 7.166615 5.886405 7.024679 36 H 7.680945 6.375533 8.741112 7.614138 8.715060 37 H 6.504510 5.571557 7.605659 6.821194 7.746780 38 H 6.955602 5.255173 7.803155 6.327496 7.532607 39 H 8.826250 7.037810 9.711296 8.112419 9.396690 40 H 11.132484 10.224399 12.368129 11.554384 12.564779 41 H 11.230626 9.507904 12.165840 10.588784 11.876848 42 H 9.167928 8.470932 10.274691 9.656123 10.499858 43 H 2.913645 4.308264 4.247041 5.307084 5.284612 44 H 9.651620 8.133115 10.353587 8.948820 10.033937 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327294 3.265164 0.000000 34 H 9.959652 2.608900 1.777350 0.000000 35 H 8.271462 3.056879 4.254530 4.738789 0.000000 36 H 9.999286 2.498744 4.718846 4.533596 1.773681 37 H 9.061946 2.475385 4.855803 4.874970 1.772258 38 H 8.700266 4.038326 2.603662 3.470057 3.477681 39 H 10.548643 4.311495 4.531879 4.585640 3.549687 40 H 13.927021 4.477943 6.132911 4.635491 6.447288 41 H 13.026644 5.789066 6.596794 6.113127 5.568031 42 H 11.771247 4.910165 3.575968 2.545159 6.840899 43 H 6.623873 5.149573 4.681483 5.390039 5.915657 44 H 11.009865 6.969150 4.770590 5.190582 7.126344 45 H 4.580013 6.836097 5.939877 7.091050 6.682292 46 H 4.595033 5.574941 4.423462 5.960593 3.854186 47 H 2.673218 8.949867 7.714376 9.121520 8.182263 48 H 2.673265 8.047478 6.637861 8.294764 6.107460 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980928 4.814118 0.000000 39 H 3.163263 4.707229 2.416141 0.000000 40 H 4.955234 6.143326 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428770 7.184701 4.526895 5.369505 4.672733 43 H 6.811778 5.584845 6.680558 8.355610 9.334180 44 H 7.266027 8.341990 3.683773 4.666416 7.111650 45 H 7.984739 6.706454 7.484864 9.329372 11.167906 46 H 5.552085 4.969867 4.337181 6.019866 9.470263 47 H 9.723149 8.514011 8.835218 10.768336 13.269626 48 H 7.863710 7.240162 6.406099 8.085254 11.896574 41 42 43 44 45 41 H 0.000000 42 H 6.244331 0.000000 43 H 10.484356 7.601760 0.000000 44 H 5.792650 4.165204 9.321239 0.000000 45 H 11.664987 9.218059 2.253664 10.135843 0.000000 46 H 8.490704 7.914155 4.778586 7.370224 4.288528 47 H 13.215797 11.090465 4.696738 11.287899 2.452412 48 H 10.533792 10.054285 6.327496 8.902396 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989275214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2854 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1328 382. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000586 -0.000002955 -0.000002198 2 9 0.000000406 -0.000002110 -0.000000406 3 9 -0.000000207 0.000001319 0.000000409 4 8 -0.000000307 0.000001356 0.000000551 5 7 -0.000000057 -0.000001012 0.000002973 6 7 0.000000264 -0.000000185 -0.000001428 7 7 -0.000000178 0.000000327 0.000003375 8 7 0.000000200 -0.000000973 0.000005164 9 7 -0.000000345 0.000002234 -0.000000691 10 6 0.000000042 0.000000106 0.000000186 11 6 0.000000086 -0.000000340 -0.000001463 12 6 0.000000193 -0.000001188 0.000001305 13 6 -0.000000123 0.000000440 0.000000041 14 6 -0.000000072 0.000000934 -0.000002727 15 6 0.000000150 -0.000001069 -0.000001386 16 6 -0.000000033 -0.000000786 0.000000066 17 6 -0.000000344 0.000001876 0.000000627 18 6 0.000000060 -0.000001194 -0.000001703 19 6 0.000000258 -0.000000424 0.000000101 20 6 -0.000000510 0.000002167 0.000000677 21 6 0.000000265 -0.000001661 0.000003943 22 6 0.000000651 -0.000002613 -0.000001822 23 6 -0.000000248 0.000001056 0.000000126 24 6 0.000000198 -0.000000428 -0.000001381 25 6 -0.000000403 0.000000375 0.000005072 26 6 0.000000405 -0.000001265 -0.000001713 27 6 -0.000000179 0.000001121 -0.000001019 28 6 0.000000130 -0.000000602 -0.000001471 29 6 -0.000000243 0.000001736 -0.000000593 30 6 -0.000000106 0.000000994 -0.000001167 31 6 -0.000000466 0.000001518 -0.000000620 32 1 0.000000349 -0.000001230 -0.000001898 33 1 0.000000202 -0.000001328 0.000001388 34 1 0.000000377 -0.000002329 0.000000948 35 1 -0.000000289 0.000001926 -0.000002277 36 1 -0.000000162 0.000001484 -0.000002582 37 1 -0.000000024 0.000000666 -0.000003795 38 1 -0.000000311 0.000001522 0.000001722 39 1 -0.000000515 0.000002746 0.000000800 40 1 0.000000235 -0.000001365 -0.000000263 41 1 -0.000000679 0.000003325 0.000000849 42 1 0.000000426 -0.000002734 0.000003477 43 1 0.000000760 -0.000003552 -0.000002162 44 1 -0.000000394 0.000001162 0.000005798 45 1 0.000000516 -0.000002433 -0.000002146 46 1 -0.000000291 0.000001683 -0.000000614 47 1 0.000000289 -0.000001222 -0.000001784 48 1 -0.000000558 0.000002926 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005798 RMS 0.000001591 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 0.000000064 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 2.23D-11 DEPred=-1.06D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00280 0.00326 0.00374 0.00563 Eigenvalues --- 0.00755 0.01015 0.01279 0.01526 0.01565 Eigenvalues --- 0.01848 0.01924 0.02052 0.02116 0.02143 Eigenvalues --- 0.02173 0.02184 0.02200 0.02218 0.02223 Eigenvalues --- 0.02232 0.02237 0.02258 0.02270 0.02283 Eigenvalues --- 0.02303 0.02306 0.02314 0.02364 0.02498 Eigenvalues --- 0.02535 0.02804 0.02978 0.03472 0.03922 Eigenvalues --- 0.04917 0.05045 0.05502 0.05578 0.05688 Eigenvalues --- 0.05855 0.05896 0.06658 0.06869 0.07437 Eigenvalues --- 0.07688 0.08164 0.08481 0.09395 0.12423 Eigenvalues --- 0.14117 0.14863 0.15492 0.15970 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16063 0.16087 0.16174 0.16678 0.17258 Eigenvalues --- 0.17882 0.19191 0.20485 0.21907 0.22403 Eigenvalues --- 0.22706 0.23049 0.23471 0.23905 0.24154 Eigenvalues --- 0.24449 0.24609 0.24878 0.24996 0.25127 Eigenvalues --- 0.25200 0.25844 0.26185 0.26783 0.27395 Eigenvalues --- 0.27752 0.29134 0.29581 0.30763 0.31355 Eigenvalues --- 0.32364 0.32623 0.34311 0.34576 0.34700 Eigenvalues --- 0.34750 0.34847 0.34997 0.35065 0.35266 Eigenvalues --- 0.35510 0.35531 0.35604 0.35617 0.35636 Eigenvalues --- 0.35685 0.35742 0.35821 0.36068 0.36178 Eigenvalues --- 0.36704 0.40566 0.42095 0.42302 0.42824 Eigenvalues --- 0.43346 0.44521 0.45772 0.46318 0.46641 Eigenvalues --- 0.47060 0.47214 0.47820 0.47945 0.48140 Eigenvalues --- 0.48947 0.49233 0.49968 0.50584 0.52231 Eigenvalues --- 0.52894 0.53854 0.55734 0.56736 0.61838 Eigenvalues --- 0.63539 0.67478 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.77627357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64774 0.35226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D102 0.01305 0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12923 -0.00000 -0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 -0.00000 -0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 0.00000 0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.680221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748003 -1.742080 2.564951 2 9 0 -3.544091 -1.096327 1.742061 3 9 0 -7.012067 -1.095456 -1.396303 4 8 0 -0.865237 0.259276 -1.277710 5 7 0 -2.115875 2.041379 0.698022 6 7 0 1.541445 -1.027594 0.241448 7 7 0 -1.825221 2.732965 -0.428543 8 7 0 -3.466571 3.760631 0.715383 9 7 0 8.631474 0.989051 -1.646310 10 6 0 -1.554566 -0.222008 -0.147397 11 6 0 -0.891107 -1.573625 0.259076 12 6 0 -1.418866 0.803646 1.001177 13 6 0 -3.034126 -0.459185 -0.479894 14 6 0 -0.807392 -2.533712 -0.931462 15 6 0 0.474804 -1.398866 0.874050 16 6 0 -3.958745 -0.882454 0.470404 17 6 0 -3.520403 -0.262407 -1.771218 18 6 0 2.647327 -0.984035 1.066485 19 6 0 -5.295154 -1.103967 0.198064 20 6 0 -4.854922 -0.471500 -2.097405 21 6 0 -3.096824 2.668743 1.361351 22 6 0 2.403776 -1.338304 2.362187 23 6 0 -5.719130 -0.888640 -1.101626 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662906 3.751180 -0.373842 26 6 0 5.124078 -0.627847 1.248179 27 6 0 4.002236 -0.102847 -0.818219 28 6 0 6.330479 -0.227813 0.702108 29 6 0 5.204182 0.298825 -1.375167 30 6 0 6.375563 0.238883 -0.615457 31 6 0 7.623716 0.653809 -1.186135 32 1 0 -1.536247 -2.013699 1.023170 33 1 0 -0.361593 1.030400 1.145501 34 1 0 -1.833005 0.414629 1.929557 35 1 0 -0.149577 -2.126524 -1.698765 36 1 0 -1.795146 -2.698580 -1.365897 37 1 0 -0.410384 -3.497906 -0.606889 38 1 0 -1.056867 1.213271 -1.356943 39 1 0 -2.821400 0.056180 -2.533926 40 1 0 -5.975926 -1.431737 0.973051 41 1 0 -5.224427 -0.316778 -3.103694 42 1 0 -3.499190 2.303505 2.295356 43 1 0 3.089948 -1.379087 3.194272 44 1 0 -2.689092 4.508828 -1.144006 45 1 0 5.108130 -0.995745 2.267460 46 1 0 3.089287 -0.059094 -1.398386 47 1 0 7.239638 -0.277938 1.289835 48 1 0 5.240104 0.660182 -2.396383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417716 0.000000 3 F 8.736610 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099194 3.602085 6.180504 2.939984 0.000000 6 N 2.557090 5.302758 8.709156 3.123458 4.796149 7 N 5.967287 4.725411 6.518952 2.785999 1.353484 8 N 7.173797 4.964889 6.372703 4.795712 2.186438 9 N 9.345743 12.809147 15.783791 9.531839 11.050285 10 C 3.869015 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690723 2.945401 6.374825 2.407524 1.452483 13 C 5.022091 2.367086 4.131424 2.420078 2.912643 14 C 3.907792 4.086970 6.386130 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029062 4.310207 16 C 5.222985 1.354544 3.585071 3.732191 3.463637 17 C 6.261876 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229179 9.969033 4.402178 5.654820 19 C 6.521433 2.334567 2.343047 4.864207 4.500108 20 C 7.398967 4.104898 2.352476 4.138058 4.650952 21 C 5.973835 3.810609 6.091221 4.213093 1.340094 22 C 1.716314 5.985001 10.141170 5.146607 5.883787 23 C 7.483045 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608313 11.130768 5.192955 6.600622 25 C 7.102585 5.362076 6.591700 4.030135 2.090827 26 C 4.703768 8.694857 12.429721 6.560411 7.735914 27 C 4.972219 8.030510 11.074039 4.902505 6.657926 28 C 6.076777 9.967093 13.534388 7.478988 8.745864 29 C 6.288669 9.391264 12.295577 6.070330 7.804989 30 C 6.760816 10.283005 13.476602 7.271050 8.779449 31 C 8.190626 11.677209 14.741447 8.498609 10.016738 32 H 2.769235 2.321597 6.056536 3.303138 4.109179 33 H 3.306462 3.873906 7.430265 2.592343 2.073601 34 H 3.422970 2.290406 6.337537 3.353696 2.059856 35 H 4.374097 4.941995 6.946104 2.526163 5.194452 36 H 4.778500 3.909657 5.457765 3.101841 5.179752 37 H 3.805963 4.594047 7.069453 3.843606 5.940974 38 H 5.231913 4.596123 6.387188 0.976271 2.455635 39 H 6.478651 4.487161 4.492454 2.333645 3.858013 40 H 6.916769 2.572489 2.607779 5.834776 5.199824 41 H 8.356731 5.187732 2.591753 4.761155 5.447665 42 H 5.871804 3.444852 6.125486 4.887063 2.129260 43 H 2.452043 6.797010 11.099754 6.190828 6.710547 44 H 8.040139 6.362245 7.082356 4.626339 3.132084 45 H 4.433534 8.668742 12.662238 7.058642 7.992090 46 H 4.901233 7.412149 10.154378 3.969153 5.991713 47 H 6.775762 10.824189 14.525659 8.518795 9.656868 48 H 7.110884 9.867833 12.417654 6.219915 8.098980 6 7 8 9 10 6 N 0.000000 7 N 5.091672 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670833 12.634158 0.000000 10 C 3.222646 2.980632 4.501286 10.366717 0.000000 11 C 2.493145 4.460057 5.941003 10.043772 1.559572 12 C 3.562874 2.435466 3.608121 10.394850 1.545835 13 C 4.666826 3.413782 4.407102 11.812880 1.534895 14 C 3.026738 5.387652 7.028662 10.100151 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506867 4.293167 4.675520 12.903358 2.568647 17 C 5.500786 3.694411 4.729791 12.216787 2.550087 18 C 1.380420 6.004572 7.746927 6.860200 4.439605 19 C 6.837163 5.211057 5.222610 14.203288 3.858651 20 C 6.833226 4.715165 5.267849 13.572751 3.841501 21 C 6.035779 2.196546 1.321441 12.223762 3.607121 22 C 2.310345 6.499832 7.948087 7.763301 4.817946 23 C 7.385060 5.360186 5.476428 14.483171 4.324182 24 C 2.458987 6.711198 8.584837 5.385874 5.546774 25 C 6.394672 1.319648 1.353654 11.696648 4.131092 26 C 3.742802 7.899317 9.661360 4.826412 6.834956 27 C 2.834351 6.492529 8.547601 4.827817 5.598415 28 C 4.877161 8.749858 10.577809 3.505767 7.930676 29 C 4.217639 7.498910 9.567469 3.506602 6.889076 30 C 5.070201 8.573694 10.537620 2.591244 7.957288 31 C 6.469863 9.704599 11.673157 1.157465 9.278302 32 H 3.325008 4.972102 6.096210 10.932757 2.140261 33 H 2.945200 2.741997 4.156928 9.416537 2.159467 34 H 4.039385 3.306868 3.916438 11.073487 2.190109 35 H 2.798504 5.294892 7.175595 9.317532 2.829826 36 H 4.063076 5.511916 6.989048 11.063076 2.770564 37 H 3.260637 6.391973 7.985928 10.147333 3.500255 38 H 3.785175 1.939527 4.073113 9.695255 1.941837 39 H 5.283150 3.548265 4.969629 11.525035 2.716206 40 H 7.563693 6.044631 5.772690 15.036536 4.718822 41 H 7.581046 5.292634 5.856678 13.993397 4.713444 42 H 6.381439 3.225870 2.149558 12.822540 4.015822 43 H 3.352698 7.361565 8.691924 7.729671 5.837559 44 H 7.104146 2.100440 2.149791 11.865764 4.966003 45 H 4.102071 8.321242 9.927616 5.627696 7.128936 46 H 2.454151 5.734856 7.876394 5.645876 4.812159 47 H 5.842132 9.705154 11.457004 3.487609 8.911048 48 H 4.846320 7.621525 9.752029 3.488862 7.211361 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442296 5.911485 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741256 4.799343 2.435528 4.689845 6.172157 21 C 4.906922 2.534532 3.630158 6.128950 5.435019 22 C 3.915956 4.588343 6.198472 4.752760 2.437038 23 C 5.062659 5.077193 2.789307 5.182701 6.521383 24 C 4.943723 5.557894 7.046802 5.336505 3.586238 25 C 5.647425 3.482280 4.228028 6.576758 6.158363 26 C 6.168896 6.702261 8.340921 6.600416 4.727599 27 C 5.221931 5.789670 7.053498 5.390218 4.121435 28 C 7.359266 7.823407 9.441741 7.676908 5.974099 29 C 6.582505 7.054546 8.321407 6.660267 5.505284 30 C 7.540191 7.980324 9.436520 7.705970 6.302365 31 C 8.919210 9.304573 10.739046 9.017135 7.717823 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762397 1.088455 2.830494 4.234386 3.119109 35 H 2.165341 4.181707 3.547716 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420654 2.734205 3.779306 3.761197 39 H 3.766052 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075877 3.422148 5.617408 6.451573 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097123 2.872669 3.943444 6.407558 5.614293 43 H 4.949952 5.468400 7.200694 5.791727 3.496113 44 H 6.495969 4.465832 5.024066 7.292690 6.998831 45 H 6.352827 6.887885 8.610004 6.898684 4.855081 46 H 4.569958 5.179349 6.204827 4.639596 3.714091 47 H 8.297607 8.730569 10.426649 8.647390 6.869668 48 H 7.045077 7.477023 8.566726 6.994223 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827459 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761342 4.310922 6.813589 4.518764 4.991495 22 C 6.653445 7.303321 1.365162 8.000741 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807564 1.474511 9.259003 9.174066 25 C 4.884927 4.335532 7.259158 5.552320 5.060299 26 C 9.119618 9.163916 2.508820 10.482834 10.526054 27 C 8.102195 7.584443 2.482817 9.406197 8.956644 28 C 10.312632 10.156693 3.777598 11.669492 11.532990 29 C 9.421295 8.751585 3.760971 10.708825 10.114376 30 C 10.451527 9.975832 4.268981 11.775851 11.350092 31 C 11.800747 11.197016 5.702743 13.111178 12.562370 32 H 2.730159 3.848702 4.308639 3.954465 4.809363 33 H 4.129682 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123279 4.772267 4.158206 5.112106 35 H 4.556618 3.852617 4.095675 5.578579 5.003828 36 H 3.369195 3.012596 5.347121 4.151966 3.854507 37 H 4.537843 4.636414 4.297595 5.499079 5.579847 38 H 4.018975 2.901424 4.941883 5.074516 4.220421 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700266 4.808469 7.077974 4.385770 5.369824 43 H 7.572990 8.342650 2.208950 8.908585 9.588875 44 H 5.769251 4.883560 7.970895 6.332154 5.513933 45 H 9.243943 9.555119 2.738253 10.607659 10.889871 46 H 7.337919 6.623318 2.669537 8.598793 7.985559 47 H 11.244585 11.186991 4.651643 12.609333 12.561419 48 H 9.757921 8.831109 4.627893 10.992499 10.162659 21 22 23 24 25 21 C 0.000000 22 C 6.878568 0.000000 23 C 5.059419 8.842048 0.000000 24 C 7.796839 2.536422 9.799525 0.000000 25 C 2.090657 7.685049 5.603401 7.941579 0.000000 26 C 8.857965 3.024203 11.097962 1.399389 9.079866 27 C 7.926468 3.767813 9.757190 1.398642 7.712012 28 C 9.884264 4.405456 12.201772 2.419770 9.892979 29 C 9.056034 4.948766 10.991072 2.419813 8.649422 30 C 9.976878 5.208548 12.156861 2.794630 9.699924 31 C 11.201769 6.618676 13.431971 4.228409 10.773492 32 H 4.947225 4.215792 4.824628 5.691174 6.037784 33 H 3.195660 3.839056 6.118455 4.637746 3.873898 34 H 2.645964 4.605460 5.097896 6.031637 4.138473 35 H 6.406649 4.861299 5.736624 4.900056 6.528373 36 H 6.159578 5.777534 4.329362 6.398920 6.583053 37 H 7.008458 4.625882 5.935977 5.362746 7.594565 38 H 3.697153 5.684938 5.120539 5.623561 3.160195 39 H 4.698353 7.295133 3.367642 7.440021 4.283002 40 H 5.025331 8.494577 2.159903 9.968123 6.297051 41 H 5.777254 9.439749 2.140102 9.853663 5.528270 42 H 1.080585 6.936299 5.163081 8.177374 3.149564 43 H 7.617130 1.079287 9.813009 2.940814 8.493904 44 H 3.135119 8.509973 6.189959 8.513130 1.080679 45 H 9.031654 2.727609 11.339832 2.159959 9.481497 46 H 7.302411 4.030907 8.852368 2.142500 6.975357 47 H 10.748511 5.065557 13.191729 3.402125 10.819519 48 H 9.362652 5.889201 11.143611 3.402376 8.723675 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073279 7.518854 8.387845 33 H 5.731746 4.917668 6.823747 6.153603 7.008334 34 H 7.067676 6.470557 8.280207 7.775386 8.595846 35 H 6.224303 4.701934 7.166618 5.886405 7.024681 36 H 7.680949 6.375532 8.741116 7.614139 8.715063 37 H 6.504520 5.571561 7.605669 6.821200 7.746788 38 H 6.955607 5.255180 7.803159 6.327502 7.532612 39 H 8.826258 7.037823 9.711305 8.112433 9.396702 40 H 11.132476 10.224399 12.368122 11.554385 12.564777 41 H 11.230633 9.507917 12.165850 10.588799 11.876862 42 H 9.167887 8.470908 10.274648 9.656095 10.499821 43 H 2.913644 4.308264 4.247040 5.307084 5.284612 44 H 9.651611 8.133115 10.353577 8.948818 10.033930 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327275 3.265167 0.000000 34 H 9.959635 2.608905 1.777350 0.000000 35 H 8.271464 3.056879 4.254523 4.738788 0.000000 36 H 9.999289 2.498745 4.718843 4.533599 1.773681 37 H 9.061954 2.475384 4.855801 4.874971 1.772259 38 H 8.700270 4.038326 2.603665 3.470058 3.477679 39 H 10.548656 4.311490 4.531879 4.585639 3.549694 40 H 13.927019 4.477940 6.132911 4.635490 6.447300 41 H 13.026659 5.789061 6.596795 6.113127 5.568044 42 H 11.771207 4.910179 3.575958 2.545158 6.840911 43 H 6.623872 5.149572 4.681477 5.390027 5.915657 44 H 11.009857 6.969151 4.770592 5.190581 7.126344 45 H 4.580013 6.836098 5.939860 7.091029 6.682296 46 H 4.595033 5.574941 4.423452 5.960585 3.854183 47 H 2.673218 8.949867 7.714356 9.121499 8.182267 48 H 2.673265 8.047478 6.637847 8.294753 6.107459 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814115 0.000000 39 H 3.163256 4.707228 2.416138 0.000000 40 H 4.955249 6.143332 6.051618 4.946092 0.000000 41 H 4.522487 6.287179 4.770823 2.497654 4.292754 42 H 6.428794 7.184714 4.526902 5.369528 4.672766 43 H 6.811780 5.584849 6.680565 8.355613 9.334167 44 H 7.266023 8.341989 3.683774 4.666417 7.111647 45 H 7.984744 6.706466 7.484867 9.329378 11.167896 46 H 5.552082 4.969868 4.337191 6.019880 9.470267 47 H 9.723154 8.514023 8.835221 10.768345 13.269617 48 H 7.863709 7.240165 6.406106 8.085269 11.896577 41 42 43 44 45 41 H 0.000000 42 H 6.244363 0.000000 43 H 10.484356 7.601728 0.000000 44 H 5.792649 4.165204 9.321239 0.000000 45 H 11.664992 9.218014 2.253661 10.135832 0.000000 46 H 8.490719 7.914141 4.778586 7.370229 4.288528 47 H 13.215806 11.090417 4.696736 11.287886 2.452412 48 H 10.533810 10.054262 6.327496 8.902397 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989350008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3541 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000002950 -0.000002069 2 9 0.000000423 -0.000002147 -0.000000379 3 9 -0.000000235 0.000001310 0.000000372 4 8 -0.000000288 0.000001408 0.000000564 5 7 0.000000036 -0.000000955 0.000002932 6 7 0.000000123 -0.000000277 -0.000001435 7 7 -0.000000087 0.000000449 0.000003636 8 7 -0.000000010 -0.000001030 0.000005108 9 7 -0.000000395 0.000002183 -0.000000654 10 6 -0.000000015 0.000000144 0.000000175 11 6 0.000000122 -0.000000406 -0.000001468 12 6 0.000000162 -0.000001180 0.000001307 13 6 -0.000000101 0.000000391 0.000000225 14 6 -0.000000104 0.000000995 -0.000002647 15 6 0.000000194 -0.000000966 -0.000001557 16 6 0.000000088 -0.000000711 -0.000000085 17 6 -0.000000382 0.000001866 0.000000555 18 6 0.000000231 -0.000001135 -0.000001590 19 6 0.000000148 -0.000000450 0.000000024 20 6 -0.000000435 0.000002189 0.000000621 21 6 0.000000194 -0.000001704 0.000003846 22 6 0.000000583 -0.000002623 -0.000001922 23 6 -0.000000241 0.000001015 0.000000286 24 6 0.000000148 -0.000000441 -0.000001399 25 6 -0.000000262 0.000000330 0.000004979 26 6 0.000000325 -0.000001261 -0.000001711 27 6 -0.000000173 0.000001083 -0.000000928 28 6 0.000000166 -0.000000618 -0.000001485 29 6 -0.000000332 0.000001753 -0.000000673 30 6 -0.000000151 0.000000925 -0.000001045 31 6 -0.000000279 0.000001626 -0.000000753 32 1 0.000000320 -0.000001250 -0.000001873 33 1 0.000000203 -0.000001349 0.000001355 34 1 0.000000403 -0.000002289 0.000000954 35 1 -0.000000289 0.000001914 -0.000002291 36 1 -0.000000182 0.000001478 -0.000002591 37 1 -0.000000010 0.000000657 -0.000003802 38 1 -0.000000316 0.000001493 0.000001711 39 1 -0.000000541 0.000002771 0.000000790 40 1 0.000000258 -0.000001366 -0.000000249 41 1 -0.000000669 0.000003327 0.000000857 42 1 0.000000399 -0.000002780 0.000003477 43 1 0.000000745 -0.000003565 -0.000002156 44 1 -0.000000404 0.000001179 0.000005830 45 1 0.000000533 -0.000002430 -0.000002151 46 1 -0.000000290 0.000001704 -0.000000624 47 1 0.000000295 -0.000001234 -0.000001785 48 1 -0.000000545 0.000002929 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000001590 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 0.000000031 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= -3.55D-11 DEPred=-1.68D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00235 0.00281 0.00342 0.00552 Eigenvalues --- 0.00687 0.01017 0.01275 0.01526 0.01571 Eigenvalues --- 0.01841 0.01927 0.02059 0.02118 0.02142 Eigenvalues --- 0.02173 0.02184 0.02202 0.02216 0.02221 Eigenvalues --- 0.02232 0.02237 0.02260 0.02270 0.02286 Eigenvalues --- 0.02302 0.02307 0.02314 0.02361 0.02501 Eigenvalues --- 0.02534 0.02800 0.02944 0.03412 0.03925 Eigenvalues --- 0.04937 0.05048 0.05505 0.05594 0.05688 Eigenvalues --- 0.05877 0.05935 0.06686 0.06953 0.07422 Eigenvalues --- 0.07645 0.08282 0.08317 0.09390 0.12552 Eigenvalues --- 0.14769 0.14809 0.15741 0.15975 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16067 0.16091 0.16189 0.16673 0.17375 Eigenvalues --- 0.17933 0.19133 0.20730 0.21889 0.22394 Eigenvalues --- 0.22756 0.23190 0.23574 0.24021 0.24113 Eigenvalues --- 0.24459 0.24602 0.24854 0.24993 0.25087 Eigenvalues --- 0.25186 0.25779 0.26184 0.26875 0.27249 Eigenvalues --- 0.28314 0.29127 0.29574 0.31101 0.31306 Eigenvalues --- 0.32572 0.32882 0.34250 0.34574 0.34674 Eigenvalues --- 0.34702 0.34831 0.34984 0.35093 0.35355 Eigenvalues --- 0.35513 0.35539 0.35596 0.35633 0.35647 Eigenvalues --- 0.35687 0.35738 0.35817 0.36119 0.36210 Eigenvalues --- 0.36667 0.40606 0.42137 0.42711 0.42914 Eigenvalues --- 0.43346 0.44768 0.45920 0.46134 0.46642 Eigenvalues --- 0.47013 0.47200 0.47908 0.47962 0.48129 Eigenvalues --- 0.48821 0.49189 0.49995 0.50660 0.52637 Eigenvalues --- 0.52881 0.53768 0.55758 0.56745 0.61800 Eigenvalues --- 0.63525 0.67207 1.30479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.87995068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09951120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 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3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.206970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742084 2.564961 2 9 0 -3.544092 -1.096314 1.742067 3 9 0 -7.012064 -1.095458 -1.396301 4 8 0 -0.865232 0.259266 -1.277708 5 7 0 -2.115869 2.041384 0.698009 6 7 0 1.541443 -1.027593 0.241456 7 7 0 -1.825200 2.732968 -0.428553 8 7 0 -3.466580 3.760625 0.715338 9 7 0 8.631463 0.989074 -1.646312 10 6 0 -1.554563 -0.222010 -0.147393 11 6 0 -0.891109 -1.573625 0.259091 12 6 0 -1.418864 0.803652 1.001175 13 6 0 -3.034123 -0.459186 -0.479890 14 6 0 -0.807397 -2.533722 -0.931439 15 6 0 0.474803 -1.398866 0.874062 16 6 0 -3.958745 -0.882448 0.470409 17 6 0 -3.520399 -0.262415 -1.771216 18 6 0 2.647328 -0.984038 1.066490 19 6 0 -5.295153 -1.103962 0.198068 20 6 0 -4.854917 -0.471508 -2.097404 21 6 0 -3.096836 2.668742 1.361317 22 6 0 2.403782 -1.338310 2.362192 23 6 0 -5.719127 -0.888642 -1.101623 24 6 0 3.943463 -0.568812 0.499213 25 6 0 -2.662894 3.751176 -0.373872 26 6 0 5.124089 -0.627911 1.248156 27 6 0 4.002219 -0.102780 -0.818194 28 6 0 6.330488 -0.227871 0.702084 29 6 0 5.204163 0.298899 -1.375143 30 6 0 6.375556 0.238895 -0.615458 31 6 0 7.623707 0.653827 -1.186137 32 1 0 -1.536249 -2.013691 1.023189 33 1 0 -0.361591 1.030405 1.145498 34 1 0 -1.833005 0.414642 1.929557 35 1 0 -0.149582 -2.126542 -1.698746 36 1 0 -1.795152 -2.698592 -1.365871 37 1 0 -0.410390 -3.497914 -0.606859 38 1 0 -1.056854 1.213262 -1.356944 39 1 0 -2.821393 0.056167 -2.533925 40 1 0 -5.975927 -1.431726 0.973056 41 1 0 -5.224420 -0.316793 -3.103695 42 1 0 -3.499217 2.303504 2.295316 43 1 0 3.089957 -1.379092 3.194275 44 1 0 -2.689071 4.508821 -1.144039 45 1 0 5.108153 -0.995867 2.267416 46 1 0 3.089259 -0.058979 -1.398341 47 1 0 7.239657 -0.278046 1.289790 48 1 0 5.240072 0.660310 -2.396340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623209 4.258278 6.295466 0.000000 5 N 5.099210 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302756 8.709152 3.123452 4.796143 7 N 5.967296 4.725418 6.518968 2.786001 1.353484 8 N 7.173819 4.964881 6.372678 4.795702 2.186438 9 N 9.345742 12.809141 15.783780 9.531826 11.050265 10 C 3.869022 2.879703 5.666303 1.408693 2.480468 11 C 2.834101 3.076583 6.358856 2.392051 3.842002 12 C 3.690737 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912642 14 C 3.907786 4.086964 6.386125 2.814965 5.029791 15 C 1.746878 4.122680 7.829418 3.029061 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610970 3.609189 2.750566 3.657494 18 C 2.535244 6.229180 9.969032 4.402175 5.654821 19 C 6.521441 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138058 4.650951 21 C 5.973858 3.810598 6.091196 4.213085 1.340094 22 C 1.716314 5.985008 10.141173 5.146608 5.883798 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608312 11.130763 5.192948 6.600617 25 C 7.102599 5.362077 6.591699 4.030130 2.090827 26 C 4.703768 8.694867 12.429721 6.560415 7.735942 27 C 4.972217 8.030496 11.074026 4.902480 6.657877 28 C 6.076777 9.967100 13.534386 7.478988 8.745884 29 C 6.288667 9.391250 12.295563 6.070306 7.804940 30 C 6.760815 10.283001 13.476593 7.271038 8.779434 31 C 8.190625 11.677204 14.741436 8.498596 10.016719 32 H 2.769236 2.321594 6.056536 3.303139 4.109177 33 H 3.306476 3.873905 7.430265 2.592343 2.073600 34 H 3.422987 2.290406 6.337538 3.353696 2.059856 35 H 4.374092 4.941990 6.946097 2.526164 5.194451 36 H 4.778495 3.909650 5.457759 3.101845 5.179752 37 H 3.805951 4.594042 7.069449 3.843608 5.940973 38 H 5.231916 4.596125 6.387195 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333645 3.858011 40 H 6.916777 2.572490 2.607778 5.834775 5.199826 41 H 8.356736 5.187732 2.591753 4.761155 5.447664 42 H 5.871833 3.444831 6.125445 4.887053 2.129260 43 H 2.452043 6.797019 11.099759 6.190829 6.710560 44 H 8.040150 6.362249 7.082362 4.626335 3.132084 45 H 4.433535 8.668761 12.662243 7.058654 7.992148 46 H 4.901231 7.412124 10.154360 3.969110 5.991625 47 H 6.775763 10.824203 14.525660 8.518801 9.656906 48 H 7.110882 9.867810 12.417634 6.219880 8.098904 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670797 12.634141 0.000000 10 C 3.222642 2.980636 4.501277 10.366707 0.000000 11 C 2.493145 4.460058 5.940996 10.043772 1.559572 12 C 3.562870 2.435465 3.608121 10.394837 1.545835 13 C 4.666822 3.413792 4.407085 11.812870 1.534895 14 C 3.026740 5.387656 7.028651 10.100159 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506864 4.293178 4.675505 12.903350 2.568647 17 C 5.500781 3.694423 4.729768 12.216774 2.550087 18 C 1.380420 6.004564 7.746935 6.860199 4.439604 19 C 6.837160 5.211070 5.222591 14.203280 3.858651 20 C 6.833222 4.715179 5.267823 13.572738 3.841501 21 C 6.035778 2.196547 1.321441 12.223752 3.607112 22 C 2.310345 6.499835 7.948108 7.763300 4.817950 23 C 7.385056 5.360201 5.476404 14.483161 4.324182 24 C 2.458987 6.711182 8.584839 5.385873 5.546770 25 C 6.394663 1.319648 1.353654 11.696616 4.131089 26 C 3.742799 7.899334 9.661405 4.826412 6.834963 27 C 2.834353 6.492465 8.547548 4.827817 5.598395 28 C 4.877159 8.749866 10.577845 3.505767 7.930680 29 C 4.217640 7.498844 9.567415 3.506603 6.889056 30 C 5.070201 8.573665 10.537611 2.591244 7.957280 31 C 6.469863 9.704566 11.673143 1.157465 9.278293 32 H 3.325009 4.972104 6.096202 10.932758 2.140261 33 H 2.945197 2.741990 4.156933 9.416524 2.159467 34 H 4.039384 3.306868 3.916439 11.073477 2.190109 35 H 2.798507 5.294895 7.175584 9.317541 2.829825 36 H 4.063078 5.511924 6.989033 11.063083 2.770564 37 H 3.260640 6.391976 7.985918 10.147346 3.500255 38 H 3.785163 1.939528 4.073106 9.695230 1.941838 39 H 5.283144 3.548275 4.969606 11.525020 2.716206 40 H 7.563691 6.044644 5.772673 15.036529 4.718822 41 H 7.581041 5.292648 5.856650 13.993383 4.713444 42 H 6.381442 3.225870 2.149558 12.822541 4.015809 43 H 3.352698 7.361568 8.691950 7.729669 5.837564 44 H 7.104134 2.100440 2.149791 11.865723 4.966002 45 H 4.102065 8.321288 9.927699 5.627696 7.128951 46 H 2.454157 5.734751 7.876296 5.645877 4.812124 47 H 5.842129 9.705181 11.457066 3.487608 8.911058 48 H 4.846323 7.621428 9.751937 3.488862 7.211333 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488326 0.000000 16 C 3.151630 3.094453 1.391813 3.823987 4.481737 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442298 5.911484 4.281164 2.220129 19 C 4.429437 4.394267 2.446961 4.843548 5.816900 20 C 4.741255 4.799342 2.435528 4.689842 6.172157 21 C 4.906915 2.534532 3.630139 6.128939 5.435022 22 C 3.915956 4.588354 6.198476 4.752755 2.437039 23 C 5.062658 5.077193 2.789307 5.182697 6.521383 24 C 4.943722 5.557892 7.046798 5.336507 3.586237 25 C 5.647422 3.482279 4.228026 6.576754 6.158362 26 C 6.168893 6.702284 8.340926 6.600400 4.727598 27 C 5.221933 5.789634 7.053480 5.390242 4.121436 28 C 7.359263 7.823423 9.441743 7.676897 5.974098 29 C 6.582507 7.054512 8.321389 6.660290 5.505285 30 C 7.540191 7.980315 9.436511 7.705975 6.302365 31 C 8.919210 9.304561 10.739037 9.017142 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108218 33 H 2.801264 1.090904 3.464563 4.149146 2.583523 34 H 2.762396 1.088455 2.830494 4.234386 3.119112 35 H 2.165341 4.181708 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717111 38 H 3.225799 2.420652 2.734209 3.779308 3.761193 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136658 5.075878 3.422148 5.617402 6.451574 41 H 5.627214 5.708556 3.420823 5.398478 7.033817 42 H 5.097114 2.872669 3.943417 6.407542 5.614298 43 H 4.949953 5.468411 7.200699 5.791722 3.496113 44 H 6.495967 4.465831 5.024067 7.292689 6.998828 45 H 6.352820 6.887930 8.610016 6.898652 4.855077 46 H 4.569963 5.179284 6.204799 4.639642 3.714094 47 H 8.297604 8.730599 10.426655 8.647370 6.869666 48 H 7.045081 7.476970 8.566700 6.994259 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827456 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761323 4.310899 6.813600 4.518743 4.991470 22 C 6.653450 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908481 7.807557 1.474510 9.259000 9.174060 25 C 4.884927 4.335528 7.259157 5.552321 5.060296 26 C 9.119625 9.163917 2.508820 10.482839 10.526054 27 C 8.102180 7.584426 2.482817 9.406183 8.956629 28 C 10.312636 10.156691 3.777598 11.669494 11.532986 29 C 9.421280 8.751566 3.760970 10.708811 10.114360 30 C 10.451520 9.975821 4.268980 11.775845 11.350082 31 C 11.800740 11.197004 5.702743 13.111170 12.562358 32 H 2.730158 3.848703 4.308640 3.954464 4.809364 33 H 4.129682 4.489619 3.621852 5.458313 5.741267 34 H 2.886230 4.123278 4.772271 4.158206 5.112106 35 H 4.556613 3.852613 4.095674 5.578572 5.003822 36 H 3.369189 3.012596 5.347120 4.151958 3.854504 37 H 4.537839 4.636414 4.297593 5.499074 5.579845 38 H 4.018978 2.901430 4.941874 5.074521 4.220428 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700235 4.808438 7.077991 4.385733 5.369787 43 H 7.572997 8.342653 2.208950 8.908592 9.588879 44 H 5.769254 4.883560 7.970890 6.332160 5.513935 45 H 9.243957 9.555124 2.738252 10.607670 10.889875 46 H 7.337894 6.623292 2.669537 8.598772 7.985537 47 H 11.244594 11.186993 4.651642 12.609340 12.561419 48 H 9.757899 8.831084 4.627893 10.992478 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059394 8.842051 0.000000 24 C 7.796845 2.536422 9.799521 0.000000 25 C 2.090657 7.685059 5.603400 7.941570 0.000000 26 C 8.858010 3.024205 11.097963 1.399388 9.079895 27 C 7.926424 3.767810 9.757176 1.398642 7.711948 28 C 9.884300 4.405457 12.201771 2.419770 9.892999 29 C 9.055989 4.948763 10.991057 2.419813 8.649355 30 C 9.976873 5.208547 12.156852 2.794630 9.699900 31 C 11.201761 6.618675 13.431961 4.228409 10.773463 32 H 4.947216 4.215794 4.824628 5.691175 6.037782 33 H 3.195668 3.839068 6.118455 4.637744 3.873897 34 H 2.645965 4.605473 5.097897 6.031637 4.138473 35 H 6.406640 4.861296 5.736618 4.900057 6.528369 36 H 6.159562 5.777531 4.329357 6.398921 6.583050 37 H 7.008448 4.625874 5.935974 5.362748 7.594561 38 H 3.697146 5.684936 5.120545 5.623546 3.160190 39 H 4.698332 7.295134 3.367642 7.440013 4.282995 40 H 5.025311 8.494584 2.159903 9.968121 6.297053 41 H 5.777228 9.439750 2.140102 9.853656 5.528266 42 H 1.080585 6.936330 5.163041 8.177387 3.149565 43 H 7.617158 1.079287 9.813014 2.940814 8.493917 44 H 3.135119 8.509979 6.189964 8.513115 1.080679 45 H 9.031734 2.727613 11.339838 2.159959 9.481561 46 H 7.302325 4.030903 8.852348 2.142500 6.975249 47 H 10.748571 5.065560 13.191732 3.402125 10.819562 48 H 9.362576 5.889198 11.143590 3.402376 8.723572 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518857 8.387846 33 H 5.731775 4.917625 6.823767 6.153563 7.008324 34 H 7.067700 6.470526 8.280225 7.775356 8.595839 35 H 6.224286 4.701961 7.166606 5.886430 7.024687 36 H 7.680934 6.375555 8.741105 7.614160 8.715068 37 H 6.504495 5.571599 7.605652 6.821235 7.746797 38 H 6.955611 5.255135 7.803159 6.327458 7.532590 39 H 8.826256 7.037804 9.711301 8.112413 9.396690 40 H 11.132483 10.224387 12.368126 11.554372 12.564771 41 H 11.230630 9.507902 12.165844 10.588782 11.876850 42 H 9.167942 8.470873 10.274694 9.656062 10.499826 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651637 8.133044 10.353592 8.948742 10.033899 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327263 3.265166 0.000000 34 H 9.959626 2.608903 1.777350 0.000000 35 H 8.271471 3.056879 4.254526 4.738788 0.000000 36 H 9.999295 2.498745 4.718844 4.533597 1.773681 37 H 9.061966 2.475384 4.855802 4.874970 1.772259 38 H 8.700246 4.038326 2.603660 3.470056 3.477680 39 H 10.548642 4.311492 4.531879 4.585639 3.549692 40 H 13.927013 4.477939 6.132911 4.635491 6.447293 41 H 13.026646 5.789062 6.596795 6.113127 5.568039 42 H 11.771210 4.910165 3.575970 2.545160 6.840898 43 H 6.623870 5.149574 4.681489 5.390041 5.915653 44 H 11.009820 6.969149 4.770589 5.190582 7.126341 45 H 4.580014 6.836092 5.939914 7.091076 6.682263 46 H 4.595034 5.574947 4.423375 5.960529 3.854238 47 H 2.673218 8.949865 7.714392 9.121531 8.182246 48 H 2.673265 8.047483 6.637787 8.294707 6.107500 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163260 4.707229 2.416144 0.000000 40 H 4.955241 6.143327 6.051623 4.946092 0.000000 41 H 4.522486 6.287178 4.770829 2.497654 4.292754 42 H 6.428770 7.184700 4.526894 5.369501 4.672730 43 H 6.811776 5.584841 6.680564 8.355615 9.334176 44 H 7.266024 8.341987 3.683771 4.666414 7.111654 45 H 7.984714 6.706415 7.484888 9.329381 11.167908 46 H 5.552124 4.969936 4.337115 6.019853 9.470247 47 H 9.723135 8.513991 8.835231 10.768344 13.269626 48 H 7.863743 7.240220 6.406043 8.085243 11.896558 41 42 43 44 45 41 H 0.000000 42 H 6.244325 0.000000 43 H 10.484358 7.601766 0.000000 44 H 5.792650 4.165204 9.321247 0.000000 45 H 11.664992 9.218104 2.253674 10.135892 0.000000 46 H 8.490699 7.914067 4.778579 7.370113 4.288527 47 H 13.215803 11.090487 4.696741 11.287925 2.452413 48 H 10.533788 10.054198 6.327490 8.902281 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995603171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000002968 -0.000002059 2 9 0.000000357 -0.000002142 -0.000000281 3 9 -0.000000196 0.000001315 0.000000367 4 8 -0.000000266 0.000001304 0.000000622 5 7 0.000000021 -0.000001003 0.000002854 6 7 -0.000000025 -0.000000238 -0.000001283 7 7 -0.000000269 0.000000374 0.000003674 8 7 0.000000112 -0.000001064 0.000005221 9 7 -0.000000496 0.000002160 -0.000000664 10 6 0.000000027 0.000000147 0.000000144 11 6 0.000000140 -0.000000396 -0.000001480 12 6 0.000000284 -0.000001164 0.000001362 13 6 -0.000000162 0.000000387 0.000000120 14 6 -0.000000087 0.000000923 -0.000002730 15 6 0.000000334 -0.000000978 -0.000001642 16 6 0.000000093 -0.000000713 -0.000000094 17 6 -0.000000418 0.000001896 0.000000557 18 6 0.000000277 -0.000001238 -0.000001584 19 6 0.000000129 -0.000000452 0.000000036 20 6 -0.000000405 0.000002192 0.000000631 21 6 0.000000213 -0.000001593 0.000003791 22 6 0.000000585 -0.000002575 -0.000001950 23 6 -0.000000269 0.000001034 0.000000271 24 6 0.000000214 -0.000000450 -0.000001304 25 6 -0.000000252 0.000000381 0.000004943 26 6 0.000000372 -0.000001231 -0.000001762 27 6 -0.000000145 0.000001175 -0.000001139 28 6 0.000000022 -0.000000646 -0.000001425 29 6 -0.000000339 0.000001687 -0.000000591 30 6 -0.000000163 0.000000973 -0.000001189 31 6 -0.000000189 0.000001633 -0.000000679 32 1 0.000000388 -0.000001224 -0.000001871 33 1 0.000000209 -0.000001340 0.000001384 34 1 0.000000357 -0.000002327 0.000000955 35 1 -0.000000290 0.000001922 -0.000002281 36 1 -0.000000169 0.000001473 -0.000002586 37 1 -0.000000017 0.000000660 -0.000003820 38 1 -0.000000353 0.000001536 0.000001706 39 1 -0.000000523 0.000002769 0.000000794 40 1 0.000000267 -0.000001374 -0.000000228 41 1 -0.000000678 0.000003327 0.000000849 42 1 0.000000394 -0.000002756 0.000003463 43 1 0.000000792 -0.000003547 -0.000002145 44 1 -0.000000432 0.000001203 0.000005832 45 1 0.000000523 -0.000002421 -0.000002097 46 1 -0.000000264 0.000001674 -0.000000624 47 1 0.000000313 -0.000001221 -0.000001741 48 1 -0.000000555 0.000002916 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001590 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 0.000000046 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= 1.91D-11 DEPred=-1.21D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00125 0.00269 0.00286 0.00347 0.00541 Eigenvalues --- 0.00657 0.01018 0.01289 0.01539 0.01566 Eigenvalues --- 0.01842 0.01923 0.02056 0.02118 0.02142 Eigenvalues --- 0.02173 0.02185 0.02202 0.02217 0.02221 Eigenvalues --- 0.02234 0.02237 0.02259 0.02269 0.02285 Eigenvalues --- 0.02303 0.02307 0.02314 0.02359 0.02505 Eigenvalues --- 0.02534 0.02816 0.02967 0.03421 0.03932 Eigenvalues --- 0.04940 0.05063 0.05505 0.05593 0.05688 Eigenvalues --- 0.05867 0.05917 0.06692 0.06901 0.07433 Eigenvalues --- 0.07671 0.08297 0.08533 0.09392 0.12544 Eigenvalues --- 0.14766 0.14838 0.15667 0.15976 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16063 0.16086 0.16172 0.16655 0.17339 Eigenvalues --- 0.17991 0.19242 0.20604 0.21925 0.22396 Eigenvalues --- 0.22778 0.23202 0.23579 0.24031 0.24072 Eigenvalues --- 0.24466 0.24611 0.24858 0.24989 0.25088 Eigenvalues --- 0.25184 0.25832 0.26215 0.26881 0.27425 Eigenvalues --- 0.28351 0.29248 0.29575 0.30996 0.31627 Eigenvalues --- 0.32542 0.32746 0.34015 0.34572 0.34701 Eigenvalues --- 0.34777 0.34826 0.34999 0.35111 0.35330 Eigenvalues --- 0.35513 0.35517 0.35583 0.35634 0.35659 Eigenvalues --- 0.35679 0.35738 0.35812 0.36083 0.36207 Eigenvalues --- 0.36534 0.40607 0.42153 0.42784 0.42916 Eigenvalues --- 0.43350 0.44818 0.45615 0.46326 0.46572 Eigenvalues --- 0.46949 0.47201 0.47878 0.47932 0.48148 Eigenvalues --- 0.49051 0.49288 0.49645 0.50726 0.52592 Eigenvalues --- 0.52930 0.53940 0.55697 0.56675 0.61663 Eigenvalues --- 0.63548 0.66844 1.30385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.39094418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24766358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 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0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.139057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742073 2.564958 2 9 0 -3.544096 -1.096328 1.742060 3 9 0 -7.012061 -1.095460 -1.396316 4 8 0 -0.865233 0.259280 -1.277702 5 7 0 -2.115879 2.041381 0.698026 6 7 0 1.541446 -1.027592 0.241451 7 7 0 -1.825216 2.732971 -0.428535 8 7 0 -3.466585 3.760626 0.715374 9 7 0 8.631474 0.989042 -1.646322 10 6 0 -1.554565 -0.222006 -0.147392 11 6 0 -0.891107 -1.573622 0.259083 12 6 0 -1.418870 0.803649 1.001183 13 6 0 -3.034124 -0.459184 -0.479893 14 6 0 -0.807392 -2.533711 -0.931453 15 6 0 0.474805 -1.398862 0.874056 16 6 0 -3.958746 -0.882455 0.470402 17 6 0 -3.520398 -0.262406 -1.771218 18 6 0 2.647329 -0.984032 1.066487 19 6 0 -5.295153 -1.103970 0.198057 20 6 0 -4.854915 -0.471500 -2.097410 21 6 0 -3.096840 2.668738 1.361344 22 6 0 2.403780 -1.338298 2.362190 23 6 0 -5.719126 -0.888643 -1.101634 24 6 0 3.943465 -0.568811 0.499210 25 6 0 -2.662908 3.751181 -0.373842 26 6 0 5.124082 -0.627859 1.248173 27 6 0 4.002234 -0.102838 -0.818217 28 6 0 6.330483 -0.227826 0.702099 29 6 0 5.204179 0.298833 -1.375167 30 6 0 6.375563 0.238879 -0.615463 31 6 0 7.623716 0.653802 -1.186144 32 1 0 -1.536245 -2.013695 1.023179 33 1 0 -0.361598 1.030404 1.145510 34 1 0 -1.833012 0.414632 1.929562 35 1 0 -0.149580 -2.126523 -1.698758 36 1 0 -1.795146 -2.698582 -1.365885 37 1 0 -0.410380 -3.497903 -0.606879 38 1 0 -1.056863 1.213274 -1.356934 39 1 0 -2.821392 0.056183 -2.533924 40 1 0 -5.975928 -1.431741 0.973042 41 1 0 -5.224416 -0.316779 -3.103701 42 1 0 -3.499214 2.303495 2.295344 43 1 0 3.089953 -1.379079 3.194274 44 1 0 -2.689088 4.508831 -1.144004 45 1 0 5.108138 -0.995765 2.267450 46 1 0 3.089282 -0.059076 -1.398379 47 1 0 7.239644 -0.277961 1.289821 48 1 0 5.240098 0.660197 -2.396381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623201 4.258279 6.295465 0.000000 5 N 5.099196 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302762 8.709154 3.123455 4.796152 7 N 5.967285 4.725416 6.518960 2.786001 1.353484 8 N 7.173802 4.964886 6.372692 4.795708 2.186438 9 N 9.345743 12.809153 15.783784 9.531835 11.050293 10 C 3.869015 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690724 2.945402 6.374826 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907793 4.086966 6.386124 2.814965 5.029791 15 C 1.746878 4.122684 7.829419 3.029059 4.310209 16 C 5.222991 1.354544 3.585072 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750565 3.657495 18 C 2.535245 6.229185 9.969034 4.402174 5.654824 19 C 6.521440 2.334567 2.343047 4.864206 4.500109 20 C 7.398970 4.104898 2.352476 4.138057 4.650951 21 C 5.973841 3.810604 6.091209 4.213089 1.340094 22 C 1.716314 5.985009 10.141173 5.146602 5.883790 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608319 11.130766 5.192951 6.600628 25 C 7.102585 5.362077 6.591701 4.030133 2.090827 26 C 4.703768 8.694867 12.429721 6.560409 7.735926 27 C 4.972219 8.030513 11.074033 4.902499 6.657926 28 C 6.076778 9.967102 13.534386 7.478985 8.745876 29 C 6.288669 9.391267 12.295570 6.070324 7.804990 30 C 6.760816 10.283011 13.476597 7.271046 8.779456 31 C 8.190626 11.677215 14.741440 8.498605 10.016745 32 H 2.769236 2.321598 6.056540 3.303139 4.109178 33 H 3.306461 3.873907 7.430265 2.592342 2.073600 34 H 3.422975 2.290407 6.337539 3.353696 2.059856 35 H 4.374098 4.941990 6.946093 2.526163 5.194452 36 H 4.778500 3.909650 5.457758 3.101848 5.179753 37 H 3.805962 4.594045 7.069451 3.843607 5.940974 38 H 5.231909 4.596124 6.387190 0.976271 2.455634 39 H 6.478651 4.487161 4.492454 2.333644 3.858012 40 H 6.916777 2.572489 2.607779 5.834775 5.199826 41 H 8.356733 5.187732 2.591753 4.761154 5.447664 42 H 5.871814 3.444842 6.125466 4.887058 2.129259 43 H 2.452043 6.797020 11.099759 6.190823 6.710550 44 H 8.040137 6.362248 7.082361 4.626338 3.132084 45 H 4.433534 8.668754 12.662241 7.058640 7.992106 46 H 4.901233 7.412149 10.154370 3.969144 5.991705 47 H 6.775762 10.824200 14.525658 8.518794 9.656883 48 H 7.110883 9.867833 12.417644 6.219908 8.098977 6 7 8 9 10 6 N 0.000000 7 N 5.091672 0.000000 8 N 6.944926 2.249154 0.000000 9 N 7.609139 10.670832 12.634172 0.000000 10 C 3.222647 2.980634 4.501282 10.366717 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562878 2.435466 3.608121 10.394857 1.545835 13 C 4.666825 3.413788 4.407095 11.812878 1.534895 14 C 3.026737 5.387655 7.028657 10.100149 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558649 16 C 5.506868 4.293173 4.675514 12.903358 2.568647 17 C 5.500782 3.694417 4.729780 12.216779 2.550086 18 C 1.380420 6.004570 7.746935 6.860200 4.439606 19 C 6.837163 5.211064 5.222602 14.203287 3.858652 20 C 6.833223 4.715172 5.267837 13.572742 3.841500 21 C 6.035785 2.196546 1.321441 12.223778 3.607117 22 C 2.310345 6.499829 7.948095 7.763302 4.817946 23 C 7.385058 5.360194 5.476418 14.483166 4.324182 24 C 2.458987 6.711197 8.584847 5.385874 5.546775 25 C 6.394673 1.319648 1.353654 11.696652 4.131092 26 C 3.742801 7.899321 9.661379 4.826413 6.834958 27 C 2.834351 6.492522 8.547603 4.827817 5.598413 28 C 4.877161 8.749862 10.577829 3.505767 7.930678 29 C 4.217639 7.498903 9.567473 3.506602 6.889074 30 C 5.070201 8.573693 10.537633 2.591244 7.957289 31 C 6.469863 9.704599 11.673170 1.157465 9.278302 32 H 3.325008 4.972103 6.096207 10.932757 2.140262 33 H 2.945207 2.741993 4.156931 9.416548 2.159467 34 H 4.039392 3.306868 3.916438 11.073498 2.190109 35 H 2.798505 5.294894 7.175589 9.317532 2.829824 36 H 4.063076 5.511923 6.989042 11.063075 2.770565 37 H 3.260633 6.391976 7.985924 10.147327 3.500255 38 H 3.785172 1.939528 4.073110 9.695251 1.941837 39 H 5.283145 3.548270 4.969619 11.525025 2.716206 40 H 7.563694 6.044638 5.772683 15.036537 4.718822 41 H 7.581041 5.292641 5.856666 13.993385 4.713444 42 H 6.381447 3.225869 2.149558 12.822562 4.015815 43 H 3.352698 7.361561 8.691933 7.729672 5.837559 44 H 7.104145 2.100440 2.149791 11.865764 4.966004 45 H 4.102070 8.321250 9.927641 5.627696 7.128939 46 H 2.454152 5.734842 7.876386 5.645876 4.812155 47 H 5.842131 9.705161 11.457029 3.487609 8.911051 48 H 4.846320 7.621514 9.752026 3.488862 7.211358 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823987 4.481739 17 C 3.571356 3.638557 1.393810 3.636541 4.924495 18 C 3.676961 4.442301 5.911485 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843548 5.816902 20 C 4.741256 4.799342 2.435528 4.689841 6.172157 21 C 4.906919 2.534532 3.630149 6.128944 5.435022 22 C 3.915956 4.588347 6.198473 4.752759 2.437038 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943723 5.557901 7.046801 5.336504 3.586238 25 C 5.647424 3.482280 4.228028 6.576757 6.158363 26 C 6.168895 6.702272 8.340922 6.600411 4.727599 27 C 5.221931 5.789672 7.053494 5.390220 4.121435 28 C 7.359265 7.823418 9.441742 7.676904 5.974099 29 C 6.582505 7.054549 8.321403 6.660268 5.505284 30 C 7.540191 7.980332 9.436518 7.705968 6.302365 31 C 8.919210 9.304580 10.739044 9.017133 7.717823 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149147 2.583523 34 H 2.762397 1.088455 2.830494 4.234387 3.119114 35 H 2.165342 4.181709 3.547710 1.089622 2.745672 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779308 3.761194 39 H 3.766053 3.875920 2.128357 3.651254 4.959475 40 H 5.136660 5.075878 3.422148 5.617402 6.451576 41 H 5.627214 5.708556 3.420823 5.398477 7.033816 42 H 5.097119 2.872668 3.943430 6.407549 5.614298 43 H 4.949952 5.468403 7.200696 5.791726 3.496113 44 H 6.495970 4.465832 5.024069 7.292691 6.998830 45 H 6.352825 6.887899 8.610007 6.898677 4.855081 46 H 4.569959 5.179346 6.204821 4.639602 3.714092 47 H 8.297606 8.730582 10.426650 8.647384 6.869668 48 H 7.045077 7.477023 8.566720 6.994226 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827457 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761333 4.310910 6.813600 4.518754 4.991483 22 C 6.653450 7.303320 1.365162 8.000747 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908486 7.807559 1.474510 9.259004 9.174061 25 C 4.884928 4.335531 7.259160 5.552322 5.060298 26 C 9.119623 9.163914 2.508820 10.482838 10.526051 27 C 8.102194 7.584435 2.482817 9.406194 8.956636 28 C 10.312636 10.156689 3.777598 11.669494 11.532985 29 C 9.421294 8.751576 3.760971 10.708822 10.114367 30 C 10.451528 9.975825 4.268981 11.775851 11.350085 31 C 11.800748 11.197009 5.702743 13.111177 12.562362 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129682 4.489619 3.621856 5.458313 5.741267 34 H 2.886231 4.123279 4.772276 4.158207 5.112107 35 H 4.556612 3.852609 4.095676 5.578571 5.003818 36 H 3.369188 3.012597 5.347121 4.151957 3.854504 37 H 4.537841 4.636414 4.297591 5.499077 5.579846 38 H 4.018975 2.901425 4.941879 5.074517 4.220422 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700251 4.808453 7.077989 4.385752 5.369806 43 H 7.572996 8.342650 2.208950 8.908591 9.588876 44 H 5.769254 4.883561 7.970895 6.332159 5.513935 45 H 9.243950 9.555118 2.738253 10.607665 10.889870 46 H 7.337915 6.623308 2.669537 8.598789 7.985549 47 H 11.244590 11.186988 4.651642 12.609337 12.561415 48 H 9.757918 8.831099 4.627893 10.992494 10.162648 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059407 8.842051 0.000000 24 C 7.796851 2.536422 9.799524 0.000000 25 C 2.090657 7.685050 5.603402 7.941582 0.000000 26 C 8.857986 3.024204 11.097962 1.399388 9.079875 27 C 7.926472 3.767812 9.757185 1.398642 7.712007 28 C 9.884285 4.405457 12.201770 2.419770 9.892989 29 C 9.056040 4.948765 10.991065 2.419813 8.649418 30 C 9.976893 5.208548 12.156857 2.794630 9.699928 31 C 11.201784 6.618676 13.431966 4.228410 10.773496 32 H 4.947221 4.215793 4.824631 5.691174 6.037784 33 H 3.195664 3.839059 6.118456 4.637754 3.873898 34 H 2.645964 4.605468 5.097897 6.031646 4.138473 35 H 6.406644 4.861301 5.736615 4.900056 6.528371 36 H 6.159570 5.777533 4.329356 6.398919 6.583054 37 H 7.008454 4.625880 5.935975 5.362740 7.594564 38 H 3.697149 5.684933 5.120540 5.623556 3.160193 39 H 4.698342 7.295130 3.367642 7.440014 4.282999 40 H 5.025322 8.494585 2.159903 9.968126 6.297054 41 H 5.777241 9.439748 2.140102 9.853656 5.528269 42 H 1.080585 6.936315 5.163062 8.177391 3.149565 43 H 7.617142 1.079287 9.813013 2.940814 8.493905 44 H 3.135119 8.509972 6.189963 8.513129 1.080679 45 H 9.031681 2.727610 11.339834 2.159959 9.481512 46 H 7.302406 4.030906 8.852360 2.142500 6.975344 47 H 10.748537 5.065558 13.191729 3.402125 10.819533 48 H 9.362652 5.889201 11.143602 3.402376 8.723666 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518854 8.387845 33 H 5.731759 4.917671 6.823760 6.153608 7.008343 34 H 7.067690 6.470561 8.280221 7.775391 8.595856 35 H 6.224300 4.701937 7.166615 5.886408 7.024681 36 H 7.680945 6.375535 8.741112 7.614141 8.715062 37 H 6.504510 5.571561 7.605660 6.821199 7.746782 38 H 6.955605 5.255172 7.803158 6.327495 7.532608 39 H 8.826252 7.037813 9.711298 8.112422 9.396693 40 H 11.132482 10.224398 12.368127 11.554383 12.564778 41 H 11.230628 9.507906 12.165842 10.588787 11.876851 42 H 9.167914 8.470917 10.274676 9.656106 10.499841 43 H 2.913645 4.308264 4.247041 5.307084 5.284612 44 H 9.651618 8.133106 10.353583 8.948810 10.033929 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327285 3.265165 0.000000 34 H 9.959645 2.608903 1.777350 0.000000 35 H 8.271464 3.056879 4.254527 4.738789 0.000000 36 H 9.999288 2.498744 4.718845 4.533597 1.773681 37 H 9.061948 2.475385 4.855802 4.874971 1.772258 38 H 8.700266 4.038326 2.603664 3.470057 3.477679 39 H 10.548646 4.311493 4.531879 4.585639 3.549688 40 H 13.927020 4.477943 6.132912 4.635491 6.447292 41 H 13.026648 5.789064 6.596794 6.113127 5.568034 42 H 11.771229 4.910172 3.575964 2.545158 6.840904 43 H 6.623872 5.149573 4.681479 5.390035 5.915658 44 H 11.009857 6.969152 4.770591 5.190582 7.126343 45 H 4.580013 6.836097 5.939875 7.091047 6.682291 46 H 4.595033 5.574942 4.423450 5.960585 3.854191 47 H 2.673218 8.949866 7.714372 9.121515 8.182263 48 H 2.673265 8.047479 6.637849 8.294756 6.107464 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814116 0.000000 39 H 3.163262 4.707229 2.416139 0.000000 40 H 4.955240 6.143330 6.051619 4.946092 0.000000 41 H 4.522486 6.287178 4.770823 2.497654 4.292754 42 H 6.428781 7.184707 4.526897 5.369514 4.672749 43 H 6.811779 5.584847 6.680560 8.355610 9.334176 44 H 7.266028 8.341990 3.683774 4.666418 7.111652 45 H 7.984738 6.706452 7.484868 9.329374 11.167904 46 H 5.552089 4.969873 4.337178 6.019868 9.470263 47 H 9.723149 8.514011 8.835221 10.768339 13.269624 48 H 7.863713 7.240167 6.406096 8.085257 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244345 0.000000 43 H 10.484355 7.601747 0.000000 44 H 5.792651 4.165204 9.321237 0.000000 45 H 11.664988 9.218048 2.253665 10.135843 0.000000 46 H 8.490707 7.914140 4.778585 7.370213 4.288528 47 H 13.215799 11.090450 4.696738 11.287896 2.452412 48 H 10.533796 10.054267 6.327495 8.902383 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989117343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2931 1153. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000554 -0.000002907 -0.000002160 2 9 0.000000414 -0.000002103 -0.000000547 3 9 -0.000000183 0.000001316 0.000000400 4 8 -0.000000240 0.000001416 0.000000478 5 7 0.000000192 -0.000001219 0.000002818 6 7 0.000000360 -0.000000227 -0.000001374 7 7 0.000000002 0.000000461 0.000003451 8 7 0.000000149 -0.000000956 0.000004832 9 7 -0.000000388 0.000002199 -0.000000664 10 6 0.000000090 0.000000201 0.000000179 11 6 0.000000123 -0.000000437 -0.000001386 12 6 0.000000151 -0.000001098 0.000001317 13 6 -0.000000151 0.000000419 0.000000129 14 6 -0.000000081 0.000000905 -0.000002713 15 6 0.000000129 -0.000001036 -0.000001424 16 6 -0.000000028 -0.000000834 0.000000312 17 6 -0.000000460 0.000001886 0.000000442 18 6 0.000000084 -0.000001133 -0.000001641 19 6 0.000000300 -0.000000421 0.000000096 20 6 -0.000000509 0.000002167 0.000000683 21 6 0.000000124 -0.000001550 0.000003941 22 6 0.000000705 -0.000002623 -0.000001963 23 6 -0.000000270 0.000001061 0.000000067 24 6 0.000000095 -0.000000425 -0.000001448 25 6 -0.000000534 0.000000340 0.000005329 26 6 0.000000334 -0.000001268 -0.000001720 27 6 -0.000000204 0.000001095 -0.000000947 28 6 0.000000178 -0.000000689 -0.000001276 29 6 -0.000000518 0.000001737 -0.000000669 30 6 -0.000000173 0.000000928 -0.000001086 31 6 -0.000000156 0.000001655 -0.000000781 32 1 0.000000296 -0.000001214 -0.000001889 33 1 0.000000188 -0.000001343 0.000001357 34 1 0.000000357 -0.000002339 0.000000963 35 1 -0.000000275 0.000001951 -0.000002294 36 1 -0.000000190 0.000001485 -0.000002592 37 1 -0.000000036 0.000000681 -0.000003786 38 1 -0.000000308 0.000001514 0.000001742 39 1 -0.000000499 0.000002749 0.000000812 40 1 0.000000237 -0.000001369 -0.000000251 41 1 -0.000000676 0.000003322 0.000000866 42 1 0.000000341 -0.000002803 0.000003592 43 1 0.000000758 -0.000003569 -0.000002174 44 1 -0.000000369 0.000001094 0.000005847 45 1 0.000000540 -0.000002470 -0.000002168 46 1 -0.000000241 0.000001732 -0.000000580 47 1 0.000000323 -0.000001260 -0.000001808 48 1 -0.000000537 0.000002981 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000077 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= -1.23D-11 DEPred=-9.14D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00149 0.00266 0.00316 0.00393 0.00535 Eigenvalues --- 0.00687 0.01019 0.01271 0.01534 0.01584 Eigenvalues --- 0.01841 0.01915 0.02056 0.02118 0.02143 Eigenvalues --- 0.02174 0.02185 0.02201 0.02216 0.02222 Eigenvalues --- 0.02232 0.02237 0.02261 0.02270 0.02288 Eigenvalues --- 0.02303 0.02306 0.02314 0.02359 0.02501 Eigenvalues --- 0.02534 0.02860 0.02973 0.03344 0.03926 Eigenvalues --- 0.04935 0.05051 0.05501 0.05590 0.05686 Eigenvalues --- 0.05848 0.05900 0.06678 0.06865 0.07413 Eigenvalues --- 0.07669 0.08274 0.08530 0.09388 0.12455 Eigenvalues --- 0.14592 0.14746 0.15623 0.15979 0.15998 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16014 Eigenvalues --- 0.16065 0.16094 0.16159 0.16656 0.17358 Eigenvalues --- 0.17912 0.19200 0.20778 0.21934 0.22386 Eigenvalues --- 0.22766 0.23153 0.23536 0.23933 0.24058 Eigenvalues --- 0.24346 0.24603 0.24854 0.24975 0.25054 Eigenvalues --- 0.25180 0.25832 0.26190 0.26914 0.27453 Eigenvalues --- 0.28268 0.29358 0.29577 0.30944 0.31669 Eigenvalues --- 0.32524 0.32623 0.33828 0.34571 0.34696 Eigenvalues --- 0.34776 0.34811 0.34989 0.35092 0.35287 Eigenvalues --- 0.35516 0.35531 0.35585 0.35630 0.35655 Eigenvalues --- 0.35685 0.35737 0.35791 0.36094 0.36209 Eigenvalues --- 0.36491 0.40477 0.42144 0.42625 0.42851 Eigenvalues --- 0.43345 0.44665 0.45737 0.46331 0.46640 Eigenvalues --- 0.47089 0.47254 0.47894 0.48026 0.48144 Eigenvalues --- 0.48988 0.49333 0.49559 0.50779 0.52463 Eigenvalues --- 0.52911 0.53949 0.55601 0.56654 0.61625 Eigenvalues --- 0.63693 0.66596 1.30250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.94710098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48977537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13170 0.00000 0.00000 -0.00001 -0.00001 3.13169 D5 -2.81383 -0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38825 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00000 -0.00000 -0.97965 D11 1.10998 -0.00000 0.00000 -0.00000 -0.00000 1.10998 D12 -3.11383 0.00000 0.00000 -0.00000 -0.00000 -3.11383 D13 2.12969 -0.00000 0.00000 -0.00001 -0.00001 2.12968 D14 -2.06386 -0.00000 0.00000 -0.00001 -0.00001 -2.06387 D15 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00450 D16 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00000 0.00000 -3.11645 D19 0.03061 0.00000 0.00000 0.00000 0.00000 0.03062 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13383 -0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00460 0.00000 0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00664 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 0.00000 0.00000 0.00000 0.00000 -0.91215 D31 1.25636 -0.00000 0.00000 -0.00000 -0.00000 1.25636 D32 -2.97870 0.00000 0.00000 0.00000 0.00000 -2.97870 D33 -2.98154 -0.00000 0.00000 0.00000 0.00000 -2.98154 D34 -0.81303 -0.00000 0.00000 -0.00000 -0.00000 -0.81303 D35 1.23510 0.00000 0.00000 0.00000 0.00000 1.23510 D36 1.18126 0.00000 0.00000 -0.00000 -0.00000 1.18126 D37 -2.93341 0.00000 0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88529 0.00000 0.00000 0.00000 0.00000 -0.88529 D39 1.16857 -0.00000 0.00000 -0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 0.00000 0.00000 -0.00000 -0.00000 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03989 -0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 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0.00000 0.00001 0.00001 -2.15642 D66 0.95496 0.00000 0.00000 0.00001 0.00001 0.95496 D67 -0.09382 0.00000 0.00000 0.00001 0.00001 -0.09381 D68 3.01757 0.00000 0.00000 0.00001 0.00001 3.01758 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00001 0.00001 -3.13376 D87 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D88 0.00280 0.00000 0.00000 0.00001 0.00001 0.00281 D89 -3.03208 0.00000 0.00000 0.00011 0.00011 -3.03197 D90 0.11020 0.00000 0.00000 0.00011 0.00011 0.11030 D91 0.11472 0.00000 0.00000 0.00011 0.00011 0.11483 D92 -3.02619 0.00000 0.00000 0.00011 0.00011 -3.02607 D93 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00001 0.00001 -3.13584 D102 0.01305 0.00000 0.00000 0.00001 0.00001 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00001 -0.00001 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00001 -0.00001 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00001 -0.00001 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.169386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742062 2.564974 2 9 0 -3.544096 -1.096308 1.742071 3 9 0 -7.012061 -1.095471 -1.396306 4 8 0 -0.865230 0.259259 -1.277706 5 7 0 -2.115872 2.041387 0.697999 6 7 0 1.541443 -1.027593 0.241462 7 7 0 -1.825203 2.732963 -0.428568 8 7 0 -3.466577 3.760633 0.715320 9 7 0 8.631461 0.989076 -1.646315 10 6 0 -1.554564 -0.222012 -0.147390 11 6 0 -0.891108 -1.573625 0.259100 12 6 0 -1.418867 0.803656 1.001173 13 6 0 -3.034122 -0.459191 -0.479888 14 6 0 -0.807396 -2.533726 -0.931425 15 6 0 0.474804 -1.398860 0.874070 16 6 0 -3.958746 -0.882449 0.470410 17 6 0 -3.520395 -0.262427 -1.771217 18 6 0 2.647328 -0.984033 1.066494 19 6 0 -5.295153 -1.103965 0.198068 20 6 0 -4.854912 -0.471523 -2.097407 21 6 0 -3.096836 2.668752 1.361304 22 6 0 2.403782 -1.338293 2.362200 23 6 0 -5.719125 -0.888652 -1.101626 24 6 0 3.943463 -0.568811 0.499215 25 6 0 -2.662894 3.751175 -0.373892 26 6 0 5.124101 -0.627974 1.248134 27 6 0 4.002207 -0.102718 -0.818171 28 6 0 6.330499 -0.227934 0.702061 29 6 0 5.204150 0.298962 -1.375120 30 6 0 6.375555 0.238895 -0.615458 31 6 0 7.623705 0.653828 -1.186139 32 1 0 -1.536248 -2.013689 1.023201 33 1 0 -0.361594 1.030411 1.145498 34 1 0 -1.833011 0.414652 1.929556 35 1 0 -0.149586 -2.126546 -1.698736 36 1 0 -1.795151 -2.698604 -1.365853 37 1 0 -0.410382 -3.497915 -0.606842 38 1 0 -1.056857 1.213254 -1.356948 39 1 0 -2.821389 0.056152 -2.533926 40 1 0 -5.975929 -1.431726 0.973056 41 1 0 -5.224413 -0.316813 -3.103699 42 1 0 -3.499216 2.303520 2.295306 43 1 0 3.089957 -1.379062 3.194284 44 1 0 -2.689070 4.508816 -1.144063 45 1 0 5.108173 -0.995985 2.267374 46 1 0 3.089239 -0.058869 -1.398301 47 1 0 7.239677 -0.278159 1.289749 48 1 0 5.240050 0.660422 -2.396301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736618 4.677199 0.000000 4 O 4.623204 4.258278 6.295465 0.000000 5 N 5.099205 3.602088 6.180506 2.939982 0.000000 6 N 2.557090 5.302759 8.709151 3.123450 4.796146 7 N 5.967292 4.725419 6.518966 2.786000 1.353484 8 N 7.173814 4.964887 6.372689 4.795704 2.186438 9 N 9.345741 12.809144 15.783776 9.531823 11.050264 10 C 3.869019 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358856 2.392051 3.842003 12 C 3.690733 2.945402 6.374826 2.407523 1.452483 13 C 5.022097 2.367086 4.131424 2.420077 2.912643 14 C 3.907790 4.086965 6.386122 2.814964 5.029791 15 C 1.746878 4.122683 7.829418 3.029058 4.310209 16 C 5.222995 1.354544 3.585072 3.732190 3.463639 17 C 6.261880 3.610971 3.609189 2.750565 3.657495 18 C 2.535244 6.229185 9.969032 4.402172 5.654824 19 C 6.521443 2.334567 2.343047 4.864206 4.500111 20 C 7.398972 4.104897 2.352476 4.138057 4.650951 21 C 5.973854 3.810604 6.091204 4.213086 1.340094 22 C 1.716314 5.985013 10.141175 5.146604 5.883798 23 C 7.483053 3.586151 1.342123 4.990891 4.980684 24 C 3.981809 7.608317 11.130762 5.192945 6.600620 25 C 7.102594 5.362081 6.591704 4.030130 2.090827 26 C 4.703768 8.694880 12.429723 6.560422 7.735977 27 C 4.972215 8.030489 11.074019 4.902464 6.657841 28 C 6.076777 9.967112 13.534388 7.478994 8.745914 29 C 6.288666 9.391244 12.295556 6.070292 7.804908 30 C 6.760814 10.283004 13.476591 7.271035 8.779434 31 C 8.190625 11.677207 14.741433 8.498594 10.016719 32 H 2.769237 2.321598 6.056539 3.303139 4.109180 33 H 3.306469 3.873906 7.430265 2.592343 2.073600 34 H 3.422986 2.290408 6.337538 3.353696 2.059857 35 H 4.374098 4.941988 6.946088 2.526160 5.194448 36 H 4.778497 3.909648 5.457756 3.101850 5.179754 37 H 3.805956 4.594047 7.069452 3.843605 5.940973 38 H 5.231912 4.596124 6.387191 0.976271 2.455631 39 H 6.478654 4.487161 4.492454 2.333645 3.858011 40 H 6.916780 2.572489 2.607779 5.834775 5.199828 41 H 8.356735 5.187732 2.591753 4.761154 5.447664 42 H 5.871829 3.444839 6.125456 4.887054 2.129260 43 H 2.452044 6.797024 11.099761 6.190823 6.710556 44 H 8.040146 6.362252 7.082366 4.626336 3.132084 45 H 4.433534 8.668781 12.662248 7.058667 7.992208 46 H 4.901229 7.412108 10.154349 3.969077 5.991555 47 H 6.775763 10.824220 14.525664 8.518813 9.656954 48 H 7.110880 9.867799 12.417623 6.219859 8.098848 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609140 10.670795 12.634135 0.000000 10 C 3.222643 2.980635 4.501280 10.366707 0.000000 11 C 2.493144 4.460058 5.941000 10.043772 1.559572 12 C 3.562874 2.435466 3.608121 10.394838 1.545835 13 C 4.666822 3.413791 4.407091 11.812868 1.534895 14 C 3.026738 5.387654 7.028654 10.100159 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558649 16 C 5.506865 4.293177 4.675513 12.903349 2.568646 17 C 5.500778 3.694420 4.729775 12.216770 2.550086 18 C 1.380420 6.004566 7.746936 6.860199 4.439605 19 C 6.837161 5.211069 5.222600 14.203279 3.858651 20 C 6.833219 4.715177 5.267831 13.572733 3.841500 21 C 6.035781 2.196546 1.321442 12.223748 3.607115 22 C 2.310345 6.499833 7.948105 7.763299 4.817948 23 C 7.385055 5.360199 5.476414 14.483158 4.324181 24 C 2.458987 6.711185 8.584840 5.385874 5.546770 25 C 6.394665 1.319648 1.353654 11.696611 4.131091 26 C 3.742796 7.899371 9.661445 4.826413 6.834973 27 C 2.834357 6.492426 8.547503 4.827818 5.598382 28 C 4.877157 8.749898 10.577880 3.505767 7.930688 29 C 4.217643 7.498809 9.567372 3.506603 6.889046 30 C 5.070201 8.573665 10.537607 2.591245 7.957280 31 C 6.469863 9.704565 11.673138 1.157465 9.278293 32 H 3.325008 4.972105 6.096208 10.932758 2.140262 33 H 2.945202 2.741992 4.156932 9.416526 2.159467 34 H 4.039390 3.306868 3.916439 11.073481 2.190109 35 H 2.798508 5.294890 7.175582 9.317544 2.829822 36 H 4.063077 5.511926 6.989040 11.063086 2.770567 37 H 3.260633 6.391975 7.985922 10.147340 3.500255 38 H 3.785165 1.939526 4.073105 9.695230 1.941838 39 H 5.283142 3.548272 4.969612 11.525015 2.716206 40 H 7.563692 6.044643 5.772683 15.036529 4.718821 41 H 7.581037 5.292645 5.856659 13.993376 4.713443 42 H 6.381445 3.225869 2.149558 12.822537 4.015812 43 H 3.352698 7.361563 8.691942 7.729666 5.837561 44 H 7.104136 2.100441 2.149790 11.865717 4.966004 45 H 4.102058 8.321350 9.927770 5.627698 7.128968 46 H 2.454164 5.734671 7.876212 5.645877 4.812099 47 H 5.842125 9.705232 11.457124 3.487609 8.911071 48 H 4.846327 7.621365 9.751864 3.488862 7.211316 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907443 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823986 4.481739 17 C 3.571355 3.638557 1.393810 3.636539 4.924494 18 C 3.676961 4.442302 5.911484 4.281162 2.220129 19 C 4.429437 4.394268 2.446961 4.843546 5.816902 20 C 4.741255 4.799342 2.435528 4.689839 6.172155 21 C 4.906918 2.534533 3.630144 6.128941 5.435023 22 C 3.915956 4.588354 6.198475 4.752756 2.437039 23 C 5.062658 5.077193 2.789307 5.182694 6.521383 24 C 4.943721 5.557896 7.046797 5.336504 3.586237 25 C 5.647424 3.482280 4.228029 6.576755 6.158362 26 C 6.168888 6.702311 8.340932 6.600380 4.727595 27 C 5.221936 5.789609 7.053470 5.390261 4.121437 28 C 7.359260 7.823446 9.441748 7.676880 5.974096 29 C 6.582510 7.054490 8.321380 6.660305 5.505286 30 C 7.540191 7.980317 9.436510 7.705974 6.302365 31 C 8.919210 9.304563 10.739035 9.017142 7.717823 32 H 1.092570 2.819875 2.630469 2.149936 2.108218 33 H 2.801265 1.090904 3.464563 4.149147 2.583523 34 H 2.762399 1.088455 2.830494 4.234388 3.119116 35 H 2.165341 4.181707 3.547706 1.089622 2.745674 36 H 2.173325 4.243846 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016712 1.092077 2.717109 38 H 3.225799 2.420652 2.734206 3.779307 3.761192 39 H 3.766052 3.875920 2.128357 3.651253 4.959474 40 H 5.136659 5.075878 3.422148 5.617400 6.451575 41 H 5.627213 5.708556 3.420823 5.398474 7.033815 42 H 5.097118 2.872669 3.943423 6.407546 5.614300 43 H 4.949953 5.468408 7.200698 5.791725 3.496113 44 H 6.495969 4.465832 5.024070 7.292689 6.998828 45 H 6.352811 6.887977 8.610027 6.898617 4.855071 46 H 4.569970 5.179232 6.204779 4.639682 3.714098 47 H 8.297599 8.730635 10.426665 8.647345 6.869663 48 H 7.045085 7.476932 8.566686 6.994287 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827454 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158220 2.421363 0.000000 21 C 3.761330 4.310904 6.813602 4.518751 4.991476 22 C 6.653452 7.303321 1.365162 8.000749 8.563179 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908482 7.807554 1.474510 9.259001 9.174056 25 C 4.884931 4.335531 7.259158 5.552325 5.060299 26 C 9.119633 9.163919 2.508819 10.482846 10.526054 27 C 8.102172 7.584415 2.482816 9.406176 8.956619 28 C 10.312643 10.156692 3.777597 11.669500 11.532986 29 C 9.421272 8.751556 3.760970 10.708804 10.114350 30 C 10.451521 9.975817 4.268980 11.775845 11.350077 31 C 11.800740 11.197000 5.702742 13.111169 12.562353 32 H 2.730160 3.848704 4.308640 3.954467 4.809366 33 H 4.129682 4.489619 3.621856 5.458314 5.741267 34 H 2.886231 4.123278 4.772278 4.158207 5.112106 35 H 4.556608 3.852603 4.095677 5.578566 5.003812 36 H 3.369187 3.012598 5.347120 4.151955 3.854504 37 H 4.537843 4.636414 4.297586 5.499078 5.579846 38 H 4.018976 2.901426 4.941875 5.074518 4.220424 39 H 3.346728 1.082510 6.629621 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833551 2.163827 8.933085 3.395037 1.083093 42 H 3.700244 4.808445 7.077994 4.385744 5.369795 43 H 7.572999 8.342651 2.208949 8.908595 9.588877 44 H 5.769258 4.883562 7.970891 6.332163 5.513938 45 H 9.243970 9.555130 2.738250 10.607681 10.889878 46 H 7.337878 6.623274 2.669538 8.598759 7.985522 47 H 11.244606 11.186998 4.651641 12.609350 12.561421 48 H 9.757886 8.831069 4.627893 10.992467 10.162623 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059402 8.842052 0.000000 24 C 7.796846 2.536421 9.799520 0.000000 25 C 2.090658 7.685056 5.603405 7.941570 0.000000 26 C 8.858048 3.024207 11.097967 1.399388 9.079934 27 C 7.926384 3.767807 9.757168 1.398642 7.711903 28 C 9.884333 4.405458 12.201773 2.419770 9.893033 29 C 9.055953 4.948760 10.991049 2.419813 8.649313 30 C 9.976872 5.208545 12.156850 2.794630 9.699898 31 C 11.201758 6.618674 13.431958 4.228409 10.773459 32 H 4.947221 4.215794 4.824630 5.691174 6.037785 33 H 3.195666 3.839066 6.118456 4.637748 3.873898 34 H 2.645965 4.605476 5.097897 6.031643 4.138474 35 H 6.406638 4.861300 5.736609 4.900058 6.528364 36 H 6.159567 5.777531 4.329354 6.398920 6.583055 37 H 7.008453 4.625873 5.935976 5.362739 7.594562 38 H 3.697145 5.684934 5.120541 5.623547 3.160190 39 H 4.698336 7.295131 3.367642 7.440009 4.282997 40 H 5.025319 8.494587 2.159903 9.968123 6.297058 41 H 5.777234 9.439748 2.140102 9.853651 5.528269 42 H 1.080585 6.936330 5.163052 8.177389 3.149565 43 H 7.617153 1.079287 9.813015 2.940813 8.493910 44 H 3.135119 8.509977 6.189967 8.513116 1.080679 45 H 9.031801 2.727617 11.339844 2.159958 9.481629 46 H 7.302250 4.030899 8.852334 2.142500 6.975162 47 H 10.748624 5.065561 13.191737 3.402125 10.819619 48 H 9.362513 5.889194 11.143578 3.402376 8.723498 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452731 1.433780 32 H 6.806691 6.141412 8.073274 7.518860 8.387846 33 H 5.731808 4.917595 6.823795 6.153539 7.008326 34 H 7.067730 6.470506 8.280250 7.775339 8.595844 35 H 6.224270 4.701985 7.166593 5.886451 7.024690 36 H 7.680916 6.375574 8.741090 7.614178 8.715069 37 H 6.504459 5.571622 7.605621 6.821253 7.746790 38 H 6.955631 5.255111 7.803176 6.327437 7.532590 39 H 8.826257 7.037792 9.711301 8.112402 9.396685 40 H 11.132490 10.224380 12.368133 11.554366 12.564772 41 H 11.230628 9.507891 12.165842 10.588772 11.876843 42 H 9.167978 8.470837 10.274726 9.656028 10.499825 43 H 2.913653 4.308254 4.247044 5.307074 5.284607 44 H 9.651676 8.132997 10.353627 8.948697 10.033896 45 H 1.083760 3.397304 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327266 3.265166 0.000000 34 H 9.959630 2.608906 1.777350 0.000000 35 H 8.271475 3.056879 4.254526 4.738789 0.000000 36 H 9.999297 2.498743 4.718847 4.533599 1.773681 37 H 9.061960 2.475387 4.855801 4.874974 1.772258 38 H 8.700246 4.038327 2.603662 3.470056 3.477675 39 H 10.548637 4.311493 4.531879 4.585639 3.549682 40 H 13.927013 4.477942 6.132912 4.635491 6.447288 41 H 13.026639 5.789063 6.596794 6.113126 5.568027 42 H 11.771207 4.910172 3.575967 2.545159 6.840898 43 H 6.623867 5.149575 4.681483 5.390042 5.915659 44 H 11.009815 6.969153 4.770591 5.190582 7.126337 45 H 4.580015 6.836082 5.939970 7.091125 6.682233 46 H 4.595034 5.574955 4.423313 5.960486 3.854288 47 H 2.673219 8.949859 7.714434 9.121568 8.182224 48 H 2.673265 8.047489 6.637745 8.294675 6.107534 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980928 4.814114 0.000000 39 H 3.163264 4.707228 2.416141 0.000000 40 H 4.955237 6.143331 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770825 2.497653 4.292754 42 H 6.428776 7.184706 4.526893 5.369506 4.672741 43 H 6.811778 5.584842 6.680560 8.355611 9.334179 44 H 7.266029 8.341988 3.683771 4.666417 7.111658 45 H 7.984681 6.706357 7.484921 9.329385 11.167920 46 H 5.552163 4.969989 4.337063 6.019833 9.470234 47 H 9.723111 8.513947 8.835258 10.768347 13.269636 48 H 7.863774 7.240257 6.406006 8.085226 11.896547 41 42 43 44 45 41 H 0.000000 42 H 6.244334 0.000000 43 H 10.484356 7.601761 0.000000 44 H 5.792653 4.165204 9.321240 0.000000 45 H 11.664992 9.218170 2.253687 10.135962 0.000000 46 H 8.490685 7.913998 4.778572 7.370022 4.288527 47 H 13.215802 11.090539 4.696746 11.287984 2.452414 48 H 10.533774 10.054140 6.327483 8.902201 4.950852 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995584224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000545 -0.000003111 -0.000002260 2 9 0.000000406 -0.000002107 -0.000000394 3 9 -0.000000066 0.000001326 0.000000439 4 8 -0.000000229 0.000001350 0.000000506 5 7 -0.000000130 -0.000001057 0.000002865 6 7 0.000000260 -0.000000266 -0.000001419 7 7 0.000000281 0.000000368 0.000003284 8 7 0.000000059 -0.000001145 0.000005220 9 7 -0.000000308 0.000002211 -0.000000743 10 6 0.000000073 0.000000262 0.000000083 11 6 0.000000053 -0.000000412 -0.000001287 12 6 0.000000185 -0.000001090 0.000001342 13 6 -0.000000218 0.000000412 -0.000000036 14 6 -0.000000029 0.000000756 -0.000002876 15 6 0.000000198 -0.000000915 -0.000001322 16 6 -0.000000195 -0.000000824 0.000000097 17 6 -0.000000456 0.000001878 0.000000541 18 6 -0.000000077 -0.000001260 -0.000001731 19 6 0.000000505 -0.000000429 0.000000295 20 6 -0.000000463 0.000002175 0.000000727 21 6 0.000000150 -0.000001481 0.000003977 22 6 0.000000695 -0.000002527 -0.000001728 23 6 -0.000000455 0.000001078 -0.000000102 24 6 0.000000286 -0.000000407 -0.000001286 25 6 -0.000000515 0.000000210 0.000005339 26 6 0.000000537 -0.000001253 -0.000001640 27 6 -0.000000149 0.000001227 -0.000001384 28 6 0.000000045 -0.000000700 -0.000001214 29 6 -0.000000320 0.000001678 -0.000000548 30 6 -0.000000070 0.000001041 -0.000001401 31 6 -0.000000599 0.000001522 -0.000000492 32 1 0.000000388 -0.000001142 -0.000001891 33 1 0.000000186 -0.000001344 0.000001358 34 1 0.000000358 -0.000002329 0.000000918 35 1 -0.000000298 0.000001956 -0.000002252 36 1 -0.000000126 0.000001508 -0.000002554 37 1 -0.000000084 0.000000702 -0.000003770 38 1 -0.000000301 0.000001586 0.000001705 39 1 -0.000000484 0.000002755 0.000000861 40 1 0.000000207 -0.000001387 -0.000000256 41 1 -0.000000724 0.000003323 0.000000826 42 1 0.000000394 -0.000002691 0.000003431 43 1 0.000000801 -0.000003560 -0.000002179 44 1 -0.000000356 0.000001130 0.000005791 45 1 0.000000527 -0.000002374 -0.000002162 46 1 -0.000000229 0.000001657 -0.000000577 47 1 0.000000313 -0.000001212 -0.000001757 48 1 -0.000000575 0.000002910 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005791 RMS 0.000001597 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 0.000000087 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= 4.46D-11 DEPred=-5.17D-11 R=-8.62D-01 Trust test=-8.62D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00132 0.00255 0.00285 0.00349 0.00539 Eigenvalues --- 0.00665 0.01018 0.01283 0.01540 0.01573 Eigenvalues --- 0.01840 0.01926 0.02056 0.02118 0.02143 Eigenvalues --- 0.02173 0.02185 0.02201 0.02216 0.02221 Eigenvalues --- 0.02233 0.02238 0.02261 0.02270 0.02287 Eigenvalues --- 0.02303 0.02307 0.02314 0.02357 0.02505 Eigenvalues --- 0.02534 0.02870 0.02960 0.03421 0.03933 Eigenvalues --- 0.04945 0.05050 0.05501 0.05595 0.05686 Eigenvalues --- 0.05877 0.05889 0.06696 0.06852 0.07420 Eigenvalues --- 0.07673 0.08318 0.08475 0.09391 0.12521 Eigenvalues --- 0.14772 0.14960 0.15678 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16014 Eigenvalues --- 0.16067 0.16087 0.16153 0.16653 0.17351 Eigenvalues --- 0.18026 0.19203 0.20693 0.21950 0.22388 Eigenvalues --- 0.22793 0.23209 0.23570 0.24052 0.24121 Eigenvalues --- 0.24430 0.24600 0.24851 0.24990 0.25058 Eigenvalues --- 0.25167 0.25822 0.26213 0.26863 0.27439 Eigenvalues --- 0.28492 0.29454 0.29575 0.31087 0.31841 Eigenvalues --- 0.32504 0.32786 0.33743 0.34570 0.34695 Eigenvalues --- 0.34775 0.34808 0.34987 0.35117 0.35338 Eigenvalues --- 0.35513 0.35538 0.35585 0.35634 0.35660 Eigenvalues --- 0.35691 0.35741 0.35803 0.36083 0.36219 Eigenvalues --- 0.36372 0.40543 0.42162 0.42823 0.43023 Eigenvalues --- 0.43346 0.44837 0.45590 0.46302 0.46617 Eigenvalues --- 0.46961 0.47200 0.47849 0.47935 0.48161 Eigenvalues --- 0.48819 0.49444 0.49556 0.50805 0.52717 Eigenvalues --- 0.53005 0.53932 0.55553 0.56608 0.61743 Eigenvalues --- 0.63807 0.66316 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.19273077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68585 0.31415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 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D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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=-1.801387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742091 2.564962 2 9 0 -3.544092 -1.096307 1.742071 3 9 0 -7.012067 -1.095459 -1.396293 4 8 0 -0.865233 0.259255 -1.277714 5 7 0 -2.115864 2.041384 0.697998 6 7 0 1.541441 -1.027594 0.241458 7 7 0 -1.825198 2.732960 -0.428570 8 7 0 -3.466559 3.760637 0.715329 9 7 0 8.631456 0.989095 -1.646305 10 6 0 -1.554564 -0.222015 -0.147396 11 6 0 -0.891110 -1.573630 0.259093 12 6 0 -1.418861 0.803651 1.001167 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807399 -2.533730 -0.931434 15 6 0 0.474802 -1.398870 0.874064 16 6 0 -3.958746 -0.882446 0.470412 17 6 0 -3.520401 -0.262424 -1.771216 18 6 0 2.647326 -0.984041 1.066491 19 6 0 -5.295154 -1.103958 0.198074 20 6 0 -4.854920 -0.471516 -2.097402 21 6 0 -3.096820 2.668754 1.361310 22 6 0 2.403782 -1.338315 2.362193 23 6 0 -5.719130 -0.888643 -1.101618 24 6 0 3.943460 -0.568811 0.499215 25 6 0 -2.662883 3.751176 -0.373887 26 6 0 5.124091 -0.627939 1.248148 27 6 0 4.002211 -0.102747 -0.818181 28 6 0 6.330489 -0.227893 0.702078 29 6 0 5.204153 0.298937 -1.375128 30 6 0 6.375551 0.238905 -0.615452 31 6 0 7.623701 0.653843 -1.186130 32 1 0 -1.536251 -2.013693 1.023192 33 1 0 -0.361588 1.030402 1.145491 34 1 0 -1.833004 0.414646 1.929551 35 1 0 -0.149582 -2.126554 -1.698741 36 1 0 -1.795153 -2.698599 -1.365867 37 1 0 -0.410395 -3.497922 -0.606850 38 1 0 -1.056855 1.213251 -1.356954 39 1 0 -2.821396 0.056153 -2.533927 40 1 0 -5.975929 -1.431718 0.973064 41 1 0 -5.224425 -0.316805 -3.103693 42 1 0 -3.499196 2.303524 2.295315 43 1 0 3.089957 -1.379096 3.194275 44 1 0 -2.689060 4.508817 -1.144058 45 1 0 5.108159 -0.995922 2.267398 46 1 0 3.089247 -0.058925 -1.398321 47 1 0 7.239662 -0.278091 1.289776 48 1 0 5.240059 0.660374 -2.396316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099216 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709153 3.123451 4.796137 7 N 5.967304 4.725417 6.518964 2.786000 1.353484 8 N 7.173824 4.964888 6.372695 4.795706 2.186438 9 N 9.345741 12.809136 15.783779 9.531821 11.050246 10 C 3.869026 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690743 2.945401 6.374825 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086968 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029062 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463638 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229179 9.969032 4.402176 5.654817 19 C 6.521441 2.334567 2.343047 4.864207 4.500110 20 C 7.398974 4.104898 2.352476 4.138058 4.650952 21 C 5.973863 3.810605 6.091210 4.213089 1.340094 22 C 1.716314 5.985008 10.141174 5.146611 5.883800 23 C 7.483053 3.586152 1.342122 4.990892 4.980683 24 C 3.981809 7.608310 11.130763 5.192947 6.600609 25 C 7.102606 5.362079 6.591705 4.030132 2.090827 26 C 4.703768 8.694869 12.429722 6.560419 7.735949 27 C 4.972217 8.030489 11.074024 4.902471 6.657847 28 C 6.076777 9.967100 13.534387 7.478991 8.745885 29 C 6.288667 9.391243 12.295562 6.070297 7.804910 30 C 6.760814 10.282997 13.476593 7.271035 8.779419 31 C 8.190625 11.677200 14.741436 8.498593 10.016703 32 H 2.769236 2.321597 6.056536 3.303139 4.109178 33 H 3.306482 3.873905 7.430265 2.592344 2.073600 34 H 3.422995 2.290404 6.337535 3.353696 2.059856 35 H 4.374088 4.941994 6.946103 2.526164 5.194451 36 H 4.778494 3.909656 5.457763 3.101842 5.179752 37 H 3.805947 4.594045 7.069450 3.843607 5.940973 38 H 5.231922 4.596125 6.387194 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333644 3.858012 40 H 6.916778 2.572489 2.607778 5.834776 5.199827 41 H 8.356737 5.187733 2.591753 4.761155 5.447665 42 H 5.871837 3.444843 6.125465 4.887058 2.129260 43 H 2.452044 6.797020 11.099760 6.190833 6.710563 44 H 8.040157 6.362250 7.082367 4.626336 3.132084 45 H 4.433534 8.668766 12.662244 7.058661 7.992168 46 H 4.901231 7.412113 10.154357 3.969093 5.991580 47 H 6.775763 10.824205 14.525662 8.518807 9.656916 48 H 7.110881 9.867800 12.417632 6.219867 8.098862 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944910 2.249154 0.000000 9 N 7.609139 10.670780 12.634110 0.000000 10 C 3.222640 2.980634 4.501282 10.366702 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559572 12 C 3.562865 2.435465 3.608121 10.394824 1.545835 13 C 4.666821 3.413790 4.407096 11.812866 1.534895 14 C 3.026742 5.387654 7.028657 10.100164 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506863 4.293176 4.675516 12.903346 2.568647 17 C 5.500781 3.694420 4.729781 12.216772 2.550087 18 C 1.380419 6.004562 7.746927 6.860199 4.439604 19 C 6.837159 5.211067 5.222604 14.203277 3.858652 20 C 6.833222 4.715176 5.267839 13.572738 3.841501 21 C 6.035770 2.196547 1.321441 12.223725 3.607117 22 C 2.310345 6.499839 7.948105 7.763299 4.817952 23 C 7.385056 5.360198 5.476421 14.483159 4.324182 24 C 2.458987 6.711176 8.584824 5.385873 5.546768 25 C 6.394657 1.319648 1.353653 11.696591 4.131092 26 C 3.742798 7.899344 9.661406 4.826413 6.834965 27 C 2.834355 6.492435 8.547509 4.827817 5.598385 28 C 4.877158 8.749871 10.577840 3.505768 7.930681 29 C 4.217641 7.498814 9.567373 3.506602 6.889047 30 C 5.070201 8.573652 10.537586 2.591244 7.957276 31 C 6.469863 9.704551 11.673114 1.157465 9.278288 32 H 3.325009 4.972104 6.096208 10.932758 2.140262 33 H 2.945190 2.741993 4.156930 9.416510 2.159467 34 H 4.039380 3.306868 3.916439 11.073466 2.190108 35 H 2.798507 5.294894 7.175590 9.317544 2.829826 36 H 4.063079 5.511920 6.989042 11.063087 2.770563 37 H 3.260646 6.391975 7.985924 10.147357 3.500255 38 H 3.785162 1.939527 4.073108 9.695222 1.941838 39 H 5.283144 3.548272 4.969618 11.525019 2.716205 40 H 7.563690 6.044641 5.772687 15.036526 4.718822 41 H 7.581042 5.292645 5.856667 13.993383 4.713444 42 H 6.381434 3.225870 2.149558 12.822512 4.015816 43 H 3.352698 7.361573 8.691947 7.729667 5.837566 44 H 7.104128 2.100440 2.149791 11.865697 4.966003 45 H 4.102062 8.321312 9.927717 5.627697 7.128957 46 H 2.454160 5.734702 7.876241 5.645876 4.812109 47 H 5.842128 9.705196 11.457072 3.487609 8.911061 48 H 4.846325 7.621383 9.751880 3.488861 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823990 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442295 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816900 20 C 4.741256 4.799343 2.435528 4.689844 6.172158 21 C 4.906919 2.534533 3.630149 6.128945 5.435021 22 C 3.915957 4.588356 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521384 24 C 4.943722 5.557886 7.046797 5.336509 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168891 6.702289 8.340928 6.600394 4.727596 27 C 5.221935 5.789612 7.053475 5.390255 4.121437 28 C 7.359262 7.823424 9.441744 7.676893 5.974097 29 C 6.582509 7.054490 8.321383 6.660302 5.505286 30 C 7.540191 7.980304 9.436509 7.705980 6.302365 31 C 8.919210 9.304549 10.739034 9.017147 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830492 4.234386 3.119112 35 H 2.165341 4.181708 3.547715 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779307 3.761195 39 H 3.766052 3.875919 2.128356 3.651255 4.959477 40 H 5.136660 5.075878 3.422148 5.617406 6.451574 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097120 2.872669 3.943430 6.407551 5.614297 43 H 4.949953 5.468414 7.200700 5.791722 3.496113 44 H 6.495968 4.465831 5.024070 7.292690 6.998828 45 H 6.352816 6.887946 8.610020 6.898638 4.855074 46 H 4.569967 5.179249 6.204789 4.639666 3.714096 47 H 8.297602 8.730606 10.426658 8.647362 6.869665 48 H 7.045083 7.476940 8.566692 6.994278 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761334 4.310911 6.813592 4.518755 4.991483 22 C 6.653451 7.303325 1.365162 8.000747 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908480 7.807557 1.474510 9.258999 9.174060 25 C 4.884931 4.335534 7.259152 5.552325 5.060302 26 C 9.119626 9.163919 2.508819 10.482840 10.526056 27 C 8.102175 7.584422 2.482817 9.406179 8.956627 28 C 10.312636 10.156693 3.777598 11.669494 11.532988 29 C 9.421274 8.751563 3.760970 10.708807 10.114358 30 C 10.451518 9.975820 4.268980 11.775843 11.350082 31 C 11.800737 11.197003 5.702742 13.111167 12.562358 32 H 2.730159 3.848702 4.308640 3.954465 4.809364 33 H 4.129681 4.489620 3.621848 5.458312 5.741267 34 H 2.886228 4.123277 4.772269 4.158203 5.112104 35 H 4.556617 3.852617 4.095673 5.578578 5.003828 36 H 3.369194 3.012596 5.347120 4.151963 3.854506 37 H 4.537841 4.636414 4.297596 5.499076 5.579846 38 H 4.018978 2.901429 4.941875 5.074520 4.220427 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700251 4.808453 7.077982 4.385752 5.369804 43 H 7.572998 8.342655 2.208949 8.908592 9.588880 44 H 5.769257 4.883564 7.970886 6.332163 5.513940 45 H 9.243960 9.555128 2.738251 10.607672 10.889877 46 H 7.337885 6.623286 2.669538 8.598765 7.985533 47 H 11.244596 11.186996 4.651642 12.609342 12.561422 48 H 9.757891 8.831079 4.627893 10.992472 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059408 8.842052 0.000000 24 C 7.796831 2.536421 9.799521 0.000000 25 C 2.090657 7.685060 5.603406 7.941559 0.000000 26 C 8.858011 3.024205 11.097965 1.399388 9.079902 27 C 7.926388 3.767809 9.757174 1.398642 7.711913 28 C 9.884296 4.405457 12.201772 2.419770 9.892999 29 C 9.055952 4.948762 10.991054 2.419813 8.649318 30 C 9.976851 5.208545 12.156852 2.794630 9.699881 31 C 11.201736 6.618674 13.431960 4.228409 10.773441 32 H 4.947222 4.215793 4.824628 5.691175 6.037784 33 H 3.195664 3.839069 6.118456 4.637735 3.873897 34 H 2.645965 4.605476 5.097894 6.031632 4.138473 35 H 6.406645 4.861293 5.736623 4.900057 6.528371 36 H 6.159570 5.777530 4.329360 6.398922 6.583052 37 H 7.008454 4.625874 5.935975 5.362754 7.594564 38 H 3.697148 5.684940 5.120544 5.623545 3.160192 39 H 4.698342 7.295136 3.367642 7.440013 4.283000 40 H 5.025323 8.494584 2.159903 9.968120 6.297058 41 H 5.777241 9.439752 2.140102 9.853657 5.528273 42 H 1.080585 6.936326 5.163061 8.177372 3.149564 43 H 7.617155 1.079287 9.813015 2.940813 8.493918 44 H 3.135119 8.509981 6.189968 8.513105 1.080679 45 H 9.031751 2.727614 11.339840 2.159958 9.481584 46 H 7.302275 4.030902 8.852343 2.142500 6.975194 47 H 10.748575 5.065560 13.191734 3.402125 10.819574 48 H 9.362525 5.889196 11.143586 3.402376 8.723518 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518859 8.387846 33 H 5.731781 4.917598 6.823768 6.153538 7.008311 34 H 7.067706 6.470507 8.280227 7.775337 8.595830 35 H 6.224278 4.701974 7.166600 5.886443 7.024690 36 H 7.680928 6.375566 8.741101 7.614171 8.715071 37 H 6.504488 5.571622 7.605649 6.821257 7.746807 38 H 6.955619 5.255119 7.803163 6.327442 7.532585 39 H 8.826258 7.037801 9.711303 8.112410 9.396690 40 H 11.132483 10.224382 12.368126 11.554367 12.564769 41 H 11.230633 9.507901 12.165847 10.588782 11.876851 42 H 9.167940 8.470838 10.274687 9.656024 10.499802 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651644 8.133008 10.353593 8.948703 10.033879 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327250 3.265165 0.000000 34 H 9.959616 2.608903 1.777350 0.000000 35 H 8.271475 3.056879 4.254524 4.738788 0.000000 36 H 9.999299 2.498746 4.718843 4.533597 1.773681 37 H 9.061977 2.475384 4.855801 4.874970 1.772259 38 H 8.700240 4.038326 2.603663 3.470056 3.477680 39 H 10.548642 4.311491 4.531880 4.585637 3.549695 40 H 13.927010 4.477940 6.132911 4.635488 6.447299 41 H 13.026647 5.789062 6.596796 6.113125 5.568044 42 H 11.771183 4.910174 3.575964 2.545160 6.840906 43 H 6.623867 5.149574 4.681491 5.390045 5.915650 44 H 11.009797 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836087 5.939932 7.091092 6.682247 46 H 4.595034 5.574951 4.423333 5.960500 3.854265 47 H 2.673218 8.949862 7.714400 9.121539 8.182235 48 H 2.673265 8.047487 6.637752 8.294680 6.107520 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163257 4.707228 2.416143 0.000000 40 H 4.955247 6.143329 6.051622 4.946092 0.000000 41 H 4.522487 6.287179 4.770829 2.497655 4.292754 42 H 6.428783 7.184708 4.526897 5.369513 4.672749 43 H 6.811776 5.584840 6.680569 8.355617 9.334176 44 H 7.266024 8.341989 3.683772 4.666419 7.111657 45 H 7.984701 6.706396 7.484903 9.329385 11.167910 46 H 5.552144 4.969973 4.337085 6.019846 9.470240 47 H 9.723127 8.513982 8.835241 10.768348 13.269627 48 H 7.863760 7.240252 6.406018 8.085238 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484360 7.601760 0.000000 44 H 5.792656 4.165204 9.321249 0.000000 45 H 11.664995 9.218117 2.253678 10.135917 0.000000 46 H 8.490697 7.914019 4.778576 7.370057 4.288527 47 H 13.215806 11.090488 4.696742 11.287938 2.452413 48 H 10.533787 10.054149 6.327487 8.902223 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994284482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3499. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3402 3186. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000647 -0.000002883 -0.000001999 2 9 0.000000430 -0.000002181 -0.000000243 3 9 -0.000000320 0.000001297 0.000000333 4 8 -0.000000282 0.000001402 0.000000647 5 7 -0.000000006 -0.000000709 0.000002883 6 7 0.000000031 -0.000000281 -0.000001442 7 7 -0.000000283 0.000000389 0.000003788 8 7 -0.000000135 -0.000000965 0.000005286 9 7 -0.000000477 0.000002149 -0.000000592 10 6 -0.000000143 0.000000004 0.000000209 11 6 0.000000057 -0.000000290 -0.000001563 12 6 0.000000212 -0.000001259 0.000001323 13 6 -0.000000119 0.000000384 0.000000274 14 6 -0.000000124 0.000001042 -0.000002596 15 6 0.000000224 -0.000001021 -0.000001669 16 6 0.000000230 -0.000000600 -0.000000450 17 6 -0.000000274 0.000001854 0.000000741 18 6 0.000000401 -0.000001143 -0.000001508 19 6 0.000000026 -0.000000469 -0.000000033 20 6 -0.000000404 0.000002206 0.000000560 21 6 0.000000309 -0.000001898 0.000003837 22 6 0.000000513 -0.000002634 -0.000001979 23 6 -0.000000153 0.000000994 0.000000481 24 6 0.000000148 -0.000000456 -0.000001379 25 6 -0.000000003 0.000000265 0.000004725 26 6 0.000000240 -0.000001266 -0.000001770 27 6 -0.000000172 0.000001073 -0.000000840 28 6 0.000000146 -0.000000624 -0.000001530 29 6 -0.000000350 0.000001774 -0.000000714 30 6 -0.000000201 0.000000884 -0.000000925 31 6 -0.000000076 0.000001700 -0.000000903 32 1 0.000000339 -0.000001260 -0.000001876 33 1 0.000000202 -0.000001346 0.000001363 34 1 0.000000428 -0.000002273 0.000000957 35 1 -0.000000287 0.000001901 -0.000002305 36 1 -0.000000174 0.000001467 -0.000002596 37 1 0.000000018 0.000000637 -0.000003824 38 1 -0.000000340 0.000001494 0.000001690 39 1 -0.000000582 0.000002773 0.000000759 40 1 0.000000276 -0.000001365 -0.000000245 41 1 -0.000000666 0.000003332 0.000000845 42 1 0.000000419 -0.000002752 0.000003435 43 1 0.000000734 -0.000003550 -0.000002147 44 1 -0.000000448 0.000001228 0.000005841 45 1 0.000000541 -0.000002453 -0.000002142 46 1 -0.000000315 0.000001735 -0.000000641 47 1 0.000000305 -0.000001261 -0.000001790 48 1 -0.000000541 0.000002953 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001593 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 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= -3.59D-11 DEPred=-1.80D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00085 0.00257 0.00331 0.00360 0.00535 Eigenvalues --- 0.00724 0.01017 0.01277 0.01534 0.01605 Eigenvalues --- 0.01840 0.01915 0.02057 0.02119 0.02143 Eigenvalues --- 0.02173 0.02185 0.02200 0.02214 0.02222 Eigenvalues --- 0.02232 0.02237 0.02262 0.02270 0.02296 Eigenvalues --- 0.02303 0.02307 0.02315 0.02356 0.02503 Eigenvalues --- 0.02535 0.02883 0.02980 0.03287 0.03928 Eigenvalues --- 0.04936 0.05027 0.05506 0.05590 0.05688 Eigenvalues --- 0.05858 0.05941 0.06697 0.06877 0.07406 Eigenvalues --- 0.07663 0.08295 0.08576 0.09392 0.12417 Eigenvalues --- 0.14625 0.14923 0.15738 0.15982 0.15999 Eigenvalues --- 0.16001 0.16001 0.16007 0.16009 0.16017 Eigenvalues --- 0.16081 0.16097 0.16176 0.16661 0.17516 Eigenvalues --- 0.17945 0.19168 0.20802 0.21953 0.22390 Eigenvalues --- 0.22775 0.23147 0.23640 0.23959 0.24133 Eigenvalues --- 0.24452 0.24599 0.24847 0.24989 0.25070 Eigenvalues --- 0.25224 0.25857 0.26195 0.26880 0.27533 Eigenvalues --- 0.28490 0.29547 0.29577 0.31082 0.31797 Eigenvalues --- 0.32518 0.33121 0.34070 0.34571 0.34695 Eigenvalues --- 0.34788 0.34805 0.35008 0.35121 0.35368 Eigenvalues --- 0.35513 0.35545 0.35610 0.35629 0.35663 Eigenvalues --- 0.35712 0.35783 0.35933 0.36091 0.36218 Eigenvalues --- 0.36559 0.40528 0.42152 0.42650 0.42867 Eigenvalues --- 0.43354 0.45050 0.45901 0.46277 0.46806 Eigenvalues --- 0.47126 0.47206 0.47869 0.47938 0.48162 Eigenvalues --- 0.49158 0.49462 0.50756 0.51284 0.52521 Eigenvalues --- 0.53003 0.54013 0.55807 0.56789 0.61774 Eigenvalues --- 0.63994 0.67061 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.42594094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47250 0.52750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 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-3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.574944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742076 2.564969 2 9 0 -3.544096 -1.096306 1.742071 3 9 0 -7.012063 -1.095466 -1.396303 4 8 0 -0.865231 0.259258 -1.277709 5 7 0 -2.115870 2.041386 0.697999 6 7 0 1.541442 -1.027593 0.241461 7 7 0 -1.825202 2.732963 -0.428568 8 7 0 -3.466572 3.760634 0.715325 9 7 0 8.631459 0.989082 -1.646312 10 6 0 -1.554564 -0.222013 -0.147392 11 6 0 -0.891109 -1.573626 0.259098 12 6 0 -1.418865 0.803655 1.001171 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807397 -2.533728 -0.931427 15 6 0 0.474803 -1.398864 0.874068 16 6 0 -3.958746 -0.882447 0.470410 17 6 0 -3.520397 -0.262426 -1.771217 18 6 0 2.647328 -0.984036 1.066493 19 6 0 -5.295154 -1.103962 0.198069 20 6 0 -4.854915 -0.471521 -2.097406 21 6 0 -3.096830 2.668752 1.361308 22 6 0 2.403783 -1.338303 2.362197 23 6 0 -5.719127 -0.888649 -1.101624 24 6 0 3.943462 -0.568810 0.499214 25 6 0 -2.662892 3.751175 -0.373889 26 6 0 5.124097 -0.627959 1.248140 27 6 0 4.002209 -0.102730 -0.818176 28 6 0 6.330495 -0.227917 0.702068 29 6 0 5.204152 0.298951 -1.375124 30 6 0 6.375554 0.238899 -0.615456 31 6 0 7.623704 0.653833 -1.186135 32 1 0 -1.536249 -2.013688 1.023198 33 1 0 -0.361592 1.030408 1.145495 34 1 0 -1.833008 0.414650 1.929554 35 1 0 -0.149583 -2.126551 -1.698736 36 1 0 -1.795152 -2.698600 -1.365858 37 1 0 -0.410390 -3.497919 -0.606842 38 1 0 -1.056855 1.213253 -1.356951 39 1 0 -2.821391 0.056152 -2.533927 40 1 0 -5.975929 -1.431722 0.973058 41 1 0 -5.224417 -0.316810 -3.103698 42 1 0 -3.499209 2.303521 2.295311 43 1 0 3.089958 -1.379078 3.194279 44 1 0 -2.689068 4.508816 -1.144059 45 1 0 5.108167 -0.995957 2.267384 46 1 0 3.089243 -0.058892 -1.398310 47 1 0 7.239671 -0.278131 1.289760 48 1 0 5.240054 0.660401 -2.396308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623209 4.258279 6.295465 0.000000 5 N 5.099213 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709152 3.123450 4.796143 7 N 5.967299 4.725417 6.518965 2.786001 1.353484 8 N 7.173821 4.964885 6.372691 4.795706 2.186438 9 N 9.345741 12.809142 15.783777 9.531822 11.050258 10 C 3.869023 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690740 2.945401 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086967 6.386124 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222997 1.354544 3.585071 3.732191 3.463638 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969032 4.402174 5.654822 19 C 6.521444 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138057 4.650952 21 C 5.973861 3.810602 6.091207 4.213088 1.340094 22 C 1.716314 5.985013 10.141175 5.146608 5.883801 23 C 7.483054 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608315 11.130762 5.192946 6.600617 25 C 7.102602 5.362078 6.591704 4.030132 2.090827 26 C 4.703768 8.694877 12.429723 6.560421 7.735966 27 C 4.972216 8.030490 11.074021 4.902467 6.657846 28 C 6.076777 9.967108 13.534388 7.478993 8.745904 29 C 6.288666 9.391245 12.295558 6.070294 7.804911 30 C 6.760814 10.283003 13.476592 7.271035 8.779430 31 C 8.190624 11.677205 14.741434 8.498594 10.016714 32 H 2.769236 2.321598 6.056538 3.303139 4.109178 33 H 3.306478 3.873906 7.430265 2.592343 2.073600 34 H 3.422992 2.290406 6.337537 3.353696 2.059856 35 H 4.374091 4.941991 6.946095 2.526164 5.194451 36 H 4.778495 3.909652 5.457758 3.101846 5.179752 37 H 3.805950 4.594045 7.069449 3.843607 5.940973 38 H 5.231918 4.596125 6.387193 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333644 3.858012 40 H 6.916781 2.572489 2.607779 5.834775 5.199826 41 H 8.356737 5.187732 2.591753 4.761155 5.447665 42 H 5.871835 3.444838 6.125461 4.887057 2.129260 43 H 2.452044 6.797025 11.099762 6.190828 6.710562 44 H 8.040153 6.362249 7.082365 4.626337 3.132084 45 H 4.433534 8.668776 12.662246 7.058664 7.992192 46 H 4.901230 7.412112 10.154352 3.969084 5.991567 47 H 6.775763 10.824215 14.525663 8.518810 9.656940 48 H 7.110881 9.867801 12.417627 6.219863 8.098856 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944916 2.249154 0.000000 9 N 7.609139 10.670791 12.634127 0.000000 10 C 3.222641 2.980635 4.501281 10.366705 0.000000 11 C 2.493144 4.460058 5.941000 10.043772 1.559572 12 C 3.562870 2.435465 3.608121 10.394833 1.545835 13 C 4.666822 3.413790 4.407093 11.812867 1.534895 14 C 3.026740 5.387655 7.028656 10.100161 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506865 4.293176 4.675512 12.903348 2.568647 17 C 5.500779 3.694421 4.729778 12.216770 2.550087 18 C 1.380420 6.004566 7.746934 6.860199 4.439605 19 C 6.837160 5.211067 5.222600 14.203278 3.858652 20 C 6.833220 4.715177 5.267835 13.572735 3.841501 21 C 6.035776 2.196546 1.321441 12.223741 3.607116 22 C 2.310345 6.499838 7.948107 7.763299 4.817951 23 C 7.385055 5.360198 5.476416 14.483158 4.324182 24 C 2.458987 6.711183 8.584835 5.385873 5.546770 25 C 6.394662 1.319648 1.353654 11.696605 4.131091 26 C 3.742797 7.899361 9.661430 4.826413 6.834970 27 C 2.834356 6.492432 8.547508 4.827817 5.598384 28 C 4.877158 8.749888 10.577865 3.505768 7.930685 29 C 4.217642 7.498813 9.567375 3.506602 6.889047 30 C 5.070201 8.573662 10.537601 2.591244 7.957279 31 C 6.469863 9.704562 11.673131 1.157465 9.278291 32 H 3.325008 4.972104 6.096206 10.932758 2.140262 33 H 2.945197 2.741992 4.156931 9.416521 2.159467 34 H 4.039386 3.306868 3.916439 11.073475 2.190109 35 H 2.798507 5.294894 7.175588 9.317543 2.829825 36 H 4.063078 5.511923 6.989040 11.063086 2.770565 37 H 3.260640 6.391976 7.985923 10.147349 3.500255 38 H 3.785163 1.939528 4.073108 9.695227 1.941838 39 H 5.283142 3.548273 4.969616 11.525016 2.716205 40 H 7.563691 6.044641 5.772682 15.036528 4.718822 41 H 7.581039 5.292645 5.856664 13.993378 4.713444 42 H 6.381440 3.225870 2.149558 12.822529 4.015814 43 H 3.352698 7.361570 8.691947 7.729666 5.837564 44 H 7.104133 2.100440 2.149791 11.865712 4.966003 45 H 4.102060 8.321335 9.927749 5.627698 7.128964 46 H 2.454163 5.734686 7.876226 5.645876 4.812104 47 H 5.842126 9.705219 11.457104 3.487609 8.911068 48 H 4.846326 7.621375 9.751874 3.488861 7.211318 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823988 4.481739 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442300 5.911484 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843548 5.816902 20 C 4.741255 4.799343 2.435528 4.689841 6.172157 21 C 4.906918 2.534533 3.630146 6.128943 5.435022 22 C 3.915957 4.588356 6.198477 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557892 7.046797 5.336506 3.586237 25 C 5.647424 3.482279 4.228029 6.576756 6.158362 26 C 6.168889 6.702303 8.340931 6.600386 4.727595 27 C 5.221936 5.789611 7.053472 5.390259 4.121437 28 C 7.359261 7.823438 9.441747 7.676886 5.974096 29 C 6.582510 7.054492 8.321382 6.660305 5.505287 30 C 7.540191 7.980312 9.436510 7.705977 6.302365 31 C 8.919210 9.304558 10.739035 9.017144 7.717822 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181708 3.547711 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164220 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959475 40 H 5.136660 5.075878 3.422148 5.617402 6.451576 41 H 5.627214 5.708557 3.420823 5.398477 7.033816 42 H 5.097118 2.872669 3.943427 6.407548 5.614299 43 H 4.949953 5.468413 7.200700 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352813 6.887964 8.610025 6.898626 4.855072 46 H 4.569970 5.179240 6.204784 4.639676 3.714098 47 H 8.297600 8.730624 10.426663 8.647352 6.869664 48 H 7.045085 7.476937 8.566689 6.994284 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827456 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761331 4.310908 6.813599 4.518752 4.991480 22 C 6.653453 7.303323 1.365162 8.000750 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807555 1.474510 9.259001 9.174058 25 C 4.884929 4.335532 7.259157 5.552323 5.060300 26 C 9.119631 9.163919 2.508819 10.482844 10.526055 27 C 8.102174 7.584418 2.482817 9.406178 8.956622 28 C 10.312641 10.156693 3.777597 11.669498 11.532987 29 C 9.421274 8.751559 3.760970 10.708806 10.114353 30 C 10.451520 9.975818 4.268980 11.775844 11.350079 31 C 11.800739 11.197001 5.702742 13.111169 12.562355 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621854 5.458313 5.741267 34 H 2.886230 4.123278 4.772275 4.158205 5.112106 35 H 4.556613 3.852610 4.095674 5.578572 5.003820 36 H 3.369189 3.012596 5.347120 4.151958 3.854503 37 H 4.537841 4.636413 4.297592 5.499076 5.579845 38 H 4.018977 2.901428 4.941875 5.074519 4.220426 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700247 4.808449 7.077990 4.385747 5.369800 43 H 7.573001 8.342654 2.208949 8.908595 9.588879 44 H 5.769256 4.883563 7.970890 6.332161 5.513939 45 H 9.243967 9.555129 2.738250 10.607678 10.889878 46 H 7.337882 6.623279 2.669538 8.598762 7.985527 47 H 11.244603 11.186997 4.651642 12.609347 12.561422 48 H 9.757888 8.831074 4.627893 10.992469 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059404 8.842053 0.000000 24 C 7.796841 2.536421 9.799520 0.000000 25 C 2.090658 7.685060 5.603404 7.941567 0.000000 26 C 8.858034 3.024206 11.097966 1.399388 9.079922 27 C 7.926388 3.767808 9.757171 1.398642 7.711909 28 C 9.884319 4.405457 12.201773 2.419770 9.893021 29 C 9.055955 4.948761 10.991051 2.419813 8.649318 30 C 9.976865 5.208545 12.156851 2.794630 9.699893 31 C 11.201751 6.618674 13.431959 4.228409 10.773454 32 H 4.947220 4.215793 4.824630 5.691174 6.037784 33 H 3.195665 3.839070 6.118456 4.637744 3.873897 34 H 2.645965 4.605477 5.097896 6.031639 4.138473 35 H 6.406643 4.861295 5.736616 4.900057 6.528370 36 H 6.159568 5.777530 4.329356 6.398921 6.583053 37 H 7.008452 4.625873 5.935974 5.362747 7.594563 38 H 3.697148 5.684938 5.120543 5.623546 3.160192 39 H 4.698340 7.295133 3.367642 7.440010 4.283000 40 H 5.025320 8.494587 2.159903 9.968122 6.297056 41 H 5.777238 9.439751 2.140102 9.853654 5.528271 42 H 1.080585 6.936330 5.163056 8.177383 3.149565 43 H 7.617156 1.079287 9.813016 2.940813 8.493916 44 H 3.135119 8.509981 6.189966 8.513113 1.080679 45 H 9.031781 2.727615 11.339843 2.159958 9.481611 46 H 7.302262 4.030900 8.852338 2.142500 6.975178 47 H 10.748605 5.065560 13.191736 3.402125 10.819602 48 H 9.362521 5.889195 11.143582 3.402376 8.723510 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731798 4.917598 6.823785 6.153540 7.008321 34 H 7.067720 6.470507 8.280241 7.775339 8.595839 35 H 6.224272 4.701980 7.166595 5.886447 7.024689 36 H 7.680921 6.375570 8.741094 7.614175 8.715069 37 H 6.504473 5.571624 7.605635 6.821258 7.746800 38 H 6.955626 5.255114 7.803171 6.327439 7.532588 39 H 8.826257 7.037795 9.711301 8.112405 9.396686 40 H 11.132488 10.224382 12.368131 11.554367 12.564771 41 H 11.230630 9.507895 12.165844 10.588776 11.876846 42 H 9.167963 8.470839 10.274711 9.656028 10.499817 43 H 2.913651 4.308255 4.247043 5.307075 5.284607 44 H 9.651665 8.133004 10.353615 8.948703 10.033892 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327260 3.265165 0.000000 34 H 9.959625 2.608903 1.777350 0.000000 35 H 8.271474 3.056879 4.254526 4.738788 0.000000 36 H 9.999298 2.498745 4.718845 4.533597 1.773681 37 H 9.061969 2.475385 4.855802 4.874971 1.772259 38 H 8.700244 4.038326 2.603663 3.470057 3.477680 39 H 10.548638 4.311492 4.531879 4.585638 3.549689 40 H 13.927013 4.477942 6.132911 4.635490 6.447293 41 H 13.026642 5.789063 6.596795 6.113126 5.568036 42 H 11.771199 4.910171 3.575966 2.545160 6.840903 43 H 6.623867 5.149574 4.681489 5.390045 5.915653 44 H 11.009811 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836084 5.939955 7.091111 6.682237 46 H 4.595034 5.574953 4.423323 5.960493 3.854278 47 H 2.673218 8.949860 7.714421 9.121556 8.182227 48 H 2.673265 8.047488 6.637749 8.294678 6.107528 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163259 4.707228 2.416142 0.000000 40 H 4.955241 6.143328 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770827 2.497654 4.292754 42 H 6.428778 7.184706 4.526896 5.369510 4.672744 43 H 6.811776 5.584841 6.680565 8.355614 9.334180 44 H 7.266026 8.341989 3.683772 4.666419 7.111655 45 H 7.984689 6.706375 7.484913 9.329384 11.167917 46 H 5.552155 4.969985 4.337072 6.019838 9.470237 47 H 9.723117 8.513963 8.835251 10.768347 13.269633 48 H 7.863768 7.240258 6.406011 8.085231 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484358 7.601763 0.000000 44 H 5.792655 4.165204 9.321246 0.000000 45 H 11.664993 9.218149 2.253682 10.135944 0.000000 46 H 8.490690 7.914008 4.778574 7.370040 4.288527 47 H 13.215804 11.090519 4.696743 11.287967 2.452414 48 H 10.533779 10.054146 6.327484 8.902214 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993704098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3347 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000579 -0.000002918 -0.000002104 2 9 0.000000422 -0.000002133 -0.000000451 3 9 -0.000000210 0.000001316 0.000000386 4 8 -0.000000245 0.000001401 0.000000546 5 7 0.000000061 -0.000000998 0.000002912 6 7 0.000000097 -0.000000200 -0.000001363 7 7 -0.000000110 0.000000402 0.000003499 8 7 0.000000086 -0.000001016 0.000005116 9 7 -0.000000385 0.000002195 -0.000000644 10 6 0.000000045 0.000000123 0.000000158 11 6 0.000000122 -0.000000365 -0.000001457 12 6 0.000000190 -0.000001203 0.000001336 13 6 -0.000000087 0.000000432 0.000000175 14 6 -0.000000081 0.000000955 -0.000002673 15 6 0.000000332 -0.000001024 -0.000001580 16 6 0.000000053 -0.000000781 0.000000170 17 6 -0.000000434 0.000001884 0.000000465 18 6 0.000000121 -0.000001139 -0.000001680 19 6 0.000000155 -0.000000443 0.000000036 20 6 -0.000000453 0.000002185 0.000000644 21 6 0.000000161 -0.000001598 0.000003832 22 6 0.000000614 -0.000002680 -0.000001889 23 6 -0.000000256 0.000001041 0.000000175 24 6 0.000000172 -0.000000436 -0.000001389 25 6 -0.000000345 0.000000336 0.000005096 26 6 0.000000346 -0.000001249 -0.000001689 27 6 -0.000000181 0.000001075 -0.000000974 28 6 0.000000133 -0.000000584 -0.000001453 29 6 -0.000000301 0.000001714 -0.000000666 30 6 -0.000000131 0.000000949 -0.000001081 31 6 -0.000000310 0.000001603 -0.000000763 32 1 0.000000272 -0.000001235 -0.000001866 33 1 0.000000215 -0.000001352 0.000001357 34 1 0.000000378 -0.000002329 0.000000976 35 1 -0.000000286 0.000001929 -0.000002289 36 1 -0.000000195 0.000001476 -0.000002598 37 1 -0.000000016 0.000000675 -0.000003802 38 1 -0.000000343 0.000001494 0.000001741 39 1 -0.000000531 0.000002760 0.000000791 40 1 0.000000256 -0.000001366 -0.000000246 41 1 -0.000000661 0.000003327 0.000000880 42 1 0.000000402 -0.000002781 0.000003511 43 1 0.000000762 -0.000003567 -0.000002145 44 1 -0.000000399 0.000001158 0.000005834 45 1 0.000000521 -0.000002394 -0.000002150 46 1 -0.000000287 0.000001664 -0.000000622 47 1 0.000000296 -0.000001200 -0.000001776 48 1 -0.000000544 0.000002897 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001590 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 0.000000038 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -1.36D-11 DEPred=-1.57D-11 R= 8.66D-01 Trust test= 8.66D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00253 0.00282 0.00351 0.00542 Eigenvalues --- 0.00659 0.01019 0.01295 0.01540 0.01568 Eigenvalues --- 0.01842 0.01929 0.02054 0.02119 0.02143 Eigenvalues --- 0.02173 0.02185 0.02202 0.02216 0.02222 Eigenvalues --- 0.02233 0.02238 0.02262 0.02270 0.02287 Eigenvalues --- 0.02303 0.02309 0.02315 0.02355 0.02508 Eigenvalues --- 0.02534 0.02871 0.02962 0.03391 0.03929 Eigenvalues --- 0.04942 0.05016 0.05498 0.05595 0.05684 Eigenvalues --- 0.05874 0.05885 0.06690 0.06818 0.07421 Eigenvalues --- 0.07664 0.08340 0.08420 0.09393 0.12497 Eigenvalues --- 0.14746 0.14968 0.15655 0.15982 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16055 0.16091 0.16140 0.16643 0.17372 Eigenvalues --- 0.18095 0.19170 0.20708 0.21954 0.22378 Eigenvalues --- 0.22782 0.23188 0.23519 0.24044 0.24153 Eigenvalues --- 0.24402 0.24603 0.24848 0.24968 0.25030 Eigenvalues --- 0.25151 0.25818 0.26223 0.26875 0.27430 Eigenvalues --- 0.28480 0.29514 0.29575 0.31147 0.31816 Eigenvalues --- 0.32402 0.32747 0.33654 0.34569 0.34694 Eigenvalues --- 0.34758 0.34805 0.34979 0.35121 0.35297 Eigenvalues --- 0.35513 0.35542 0.35613 0.35630 0.35659 Eigenvalues --- 0.35692 0.35738 0.35792 0.36130 0.36227 Eigenvalues --- 0.36289 0.40466 0.42164 0.42855 0.43175 Eigenvalues --- 0.43376 0.44694 0.45369 0.46257 0.46591 Eigenvalues --- 0.46892 0.47210 0.47766 0.47932 0.48165 Eigenvalues --- 0.48664 0.49474 0.49629 0.50839 0.52664 Eigenvalues --- 0.53215 0.53976 0.55424 0.56572 0.61794 Eigenvalues --- 0.64054 0.66096 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.87742636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55333 0.44667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 0.00000 2.49377 R13 2.49716 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1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 0.00000 -0.00000 1.92334 A58 2.10990 0.00000 -0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06842 -0.00000 -0.00000 0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 -0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 0.00000 -0.00000 2.08649 A65 2.07458 0.00000 -0.00000 0.00000 -0.00000 2.07458 A66 1.99941 0.00000 0.00000 -0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 0.00000 2.10863 A70 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A71 2.07403 0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A73 2.07467 -0.00000 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0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 -0.00000 -0.00000 0.01306 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.102255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742078 2.564967 2 9 0 -3.544095 -1.096306 1.742070 3 9 0 -7.012064 -1.095465 -1.396301 4 8 0 -0.865231 0.259259 -1.277710 5 7 0 -2.115869 2.041385 0.698000 6 7 0 1.541442 -1.027592 0.241460 7 7 0 -1.825203 2.732962 -0.428567 8 7 0 -3.466571 3.760634 0.715329 9 7 0 8.631460 0.989082 -1.646311 10 6 0 -1.554564 -0.222013 -0.147393 11 6 0 -0.891109 -1.573626 0.259096 12 6 0 -1.418864 0.803654 1.001170 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807397 -2.533728 -0.931430 15 6 0 0.474803 -1.398864 0.874066 16 6 0 -3.958746 -0.882447 0.470410 17 6 0 -3.520398 -0.262425 -1.771217 18 6 0 2.647328 -0.984036 1.066492 19 6 0 -5.295154 -1.103961 0.198070 20 6 0 -4.854916 -0.471519 -2.097405 21 6 0 -3.096829 2.668752 1.361310 22 6 0 2.403783 -1.338305 2.362195 23 6 0 -5.719127 -0.888647 -1.101623 24 6 0 3.943462 -0.568810 0.499214 25 6 0 -2.662892 3.751175 -0.373886 26 6 0 5.124095 -0.627950 1.248143 27 6 0 4.002211 -0.102739 -0.818179 28 6 0 6.330493 -0.227908 0.702072 29 6 0 5.204154 0.298942 -1.375127 30 6 0 6.375554 0.238899 -0.615455 31 6 0 7.623705 0.653833 -1.186134 32 1 0 -1.536249 -2.013689 1.023196 33 1 0 -0.361591 1.030407 1.145495 34 1 0 -1.833007 0.414648 1.929553 35 1 0 -0.149582 -2.126551 -1.698738 36 1 0 -1.795151 -2.698599 -1.365862 37 1 0 -0.410391 -3.497918 -0.606846 38 1 0 -1.056856 1.213254 -1.356951 39 1 0 -2.821392 0.056153 -2.533927 40 1 0 -5.975929 -1.431722 0.973059 41 1 0 -5.224419 -0.316808 -3.103697 42 1 0 -3.499206 2.303520 2.295314 43 1 0 3.089958 -1.379082 3.194278 44 1 0 -2.689070 4.508817 -1.144056 45 1 0 5.108164 -0.995941 2.267390 46 1 0 3.089246 -0.058908 -1.398316 47 1 0 7.239668 -0.278115 1.289767 48 1 0 5.240058 0.660385 -2.396313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099212 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709152 3.123450 4.796142 7 N 5.967299 4.725416 6.518964 2.786001 1.353484 8 N 7.173820 4.964884 6.372691 4.795706 2.186438 9 N 9.345741 12.809141 15.783779 9.531823 11.050259 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690739 2.945401 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086967 6.386125 2.814965 5.029791 15 C 1.746878 4.122682 7.829418 3.029060 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229183 9.969032 4.402174 5.654822 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138058 4.650952 21 C 5.973859 3.810602 6.091207 4.213088 1.340094 22 C 1.716314 5.985012 10.141175 5.146608 5.883800 23 C 7.483054 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608314 11.130763 5.192946 6.600616 25 C 7.102601 5.362077 6.591703 4.030132 2.090827 26 C 4.703768 8.694874 12.429723 6.560420 7.735961 27 C 4.972217 8.030491 11.074023 4.902469 6.657851 28 C 6.076777 9.967106 13.534388 7.478992 8.745899 29 C 6.288667 9.391245 12.295560 6.070297 7.804915 30 C 6.760814 10.283002 13.476593 7.271036 8.779430 31 C 8.190625 11.677205 14.741436 8.498594 10.016714 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306477 3.873905 7.430265 2.592343 2.073600 34 H 3.422991 2.290405 6.337537 3.353696 2.059856 35 H 4.374091 4.941992 6.946097 2.526164 5.194452 36 H 4.778495 3.909653 5.457760 3.101845 5.179752 37 H 3.805951 4.594045 7.069449 3.843608 5.940973 38 H 5.231918 4.596124 6.387193 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333645 3.858012 40 H 6.916780 2.572489 2.607779 5.834776 5.199825 41 H 8.356737 5.187732 2.591753 4.761155 5.447665 42 H 5.871833 3.444838 6.125462 4.887057 2.129260 43 H 2.452044 6.797023 11.099761 6.190829 6.710562 44 H 8.040153 6.362248 7.082364 4.626337 3.132084 45 H 4.433534 8.668773 12.662246 7.058663 7.992183 46 H 4.901231 7.412114 10.154354 3.969089 5.991577 47 H 6.775762 10.824212 14.525663 8.518809 9.656933 48 H 7.110881 9.867802 12.417630 6.219866 8.098864 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944916 2.249154 0.000000 9 N 7.609139 10.670793 12.634128 0.000000 10 C 3.222641 2.980634 4.501281 10.366705 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562869 2.435465 3.608121 10.394833 1.545835 13 C 4.666822 3.413789 4.407093 11.812868 1.534895 14 C 3.026741 5.387655 7.028656 10.100161 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506864 4.293175 4.675512 12.903349 2.568647 17 C 5.500780 3.694420 4.729779 12.216772 2.550087 18 C 1.380419 6.004566 7.746932 6.860199 4.439604 19 C 6.837160 5.211066 5.222600 14.203279 3.858652 20 C 6.833221 4.715176 5.267836 13.572737 3.841501 21 C 6.035775 2.196546 1.321441 12.223740 3.607116 22 C 2.310345 6.499838 7.948106 7.763299 4.817951 23 C 7.385056 5.360197 5.476417 14.483159 4.324182 24 C 2.458987 6.711183 8.584834 5.385873 5.546770 25 C 6.394662 1.319648 1.353654 11.696607 4.131091 26 C 3.742797 7.899357 9.661423 4.826413 6.834968 27 C 2.834356 6.492438 8.547514 4.827817 5.598386 28 C 4.877158 8.749885 10.577859 3.505768 7.930684 29 C 4.217642 7.498819 9.567381 3.506602 6.889048 30 C 5.070201 8.573663 10.537600 2.591244 7.957279 31 C 6.469863 9.704563 11.673131 1.157465 9.278292 32 H 3.325008 4.972103 6.096206 10.932758 2.140262 33 H 2.945196 2.741993 4.156931 9.416520 2.159467 34 H 4.039384 3.306868 3.916439 11.073475 2.190109 35 H 2.798506 5.294895 7.175589 9.317543 2.829825 36 H 4.063078 5.511922 6.989040 11.063085 2.770564 37 H 3.260642 6.391976 7.985923 10.147350 3.500255 38 H 3.785163 1.939528 4.073109 9.695228 1.941838 39 H 5.283143 3.548273 4.969617 11.525018 2.716206 40 H 7.563691 6.044640 5.772682 15.036528 4.718822 41 H 7.581040 5.292645 5.856664 13.993381 4.713444 42 H 6.381439 3.225870 2.149558 12.822527 4.015815 43 H 3.352698 7.361571 8.691947 7.729666 5.837564 44 H 7.104133 2.100440 2.149791 11.865714 4.966003 45 H 4.102061 8.321327 9.927738 5.627698 7.128961 46 H 2.454162 5.734698 7.876238 5.645876 4.812108 47 H 5.842127 9.705212 11.457095 3.487609 8.911066 48 H 4.846326 7.621385 9.751884 3.488861 7.211321 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442299 5.911484 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816901 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630147 6.128944 5.435022 22 C 3.915957 4.588356 6.198477 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557892 7.046798 5.336507 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168890 6.702299 8.340930 6.600389 4.727596 27 C 5.221936 5.789615 7.053474 5.390256 4.121437 28 C 7.359261 7.823434 9.441746 7.676888 5.974097 29 C 6.582509 7.054494 8.321384 6.660303 5.505286 30 C 7.540191 7.980312 9.436510 7.705977 6.302365 31 C 8.919211 9.304558 10.739036 9.017144 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181708 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959475 40 H 5.136660 5.075878 3.422148 5.617403 6.451575 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943428 6.407549 5.614298 43 H 4.949953 5.468413 7.200700 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292690 6.998829 45 H 6.352814 6.887957 8.610023 6.898631 4.855073 46 H 4.569969 5.179248 6.204787 4.639670 3.714097 47 H 8.297601 8.730618 10.426661 8.647356 6.869664 48 H 7.045085 7.476942 8.566691 6.994280 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827456 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761331 4.310909 6.813598 4.518752 4.991481 22 C 6.653452 7.303324 1.365162 8.000749 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807556 1.474510 9.259001 9.174059 25 C 4.884929 4.335532 7.259156 5.552322 5.060300 26 C 9.119629 9.163919 2.508819 10.482843 10.526055 27 C 8.102175 7.584420 2.482817 9.406179 8.956625 28 C 10.312640 10.156693 3.777598 11.669497 11.532988 29 C 9.421275 8.751561 3.760970 10.708807 10.114356 30 C 10.451520 9.975820 4.268980 11.775844 11.350081 31 C 11.800740 11.197003 5.702742 13.111169 12.562357 32 H 2.730160 3.848704 4.308639 3.954466 4.809365 33 H 4.129681 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123278 4.772273 4.158205 5.112106 35 H 4.556614 3.852612 4.095673 5.578574 5.003822 36 H 3.369191 3.012596 5.347120 4.151960 3.854504 37 H 4.537841 4.636413 4.297593 5.499075 5.579845 38 H 4.018977 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700248 4.808451 7.077988 4.385748 5.369802 43 H 7.573000 8.342654 2.208949 8.908594 9.588880 44 H 5.769255 4.883563 7.970890 6.332160 5.513938 45 H 9.243964 9.555129 2.738250 10.607676 10.889878 46 H 7.337884 6.623282 2.669538 8.598764 7.985530 47 H 11.244601 11.186997 4.651642 12.609345 12.561422 48 H 9.757891 8.831077 4.627893 10.992471 10.162631 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059405 8.842053 0.000000 24 C 7.796840 2.536421 9.799521 0.000000 25 C 2.090658 7.685060 5.603404 7.941567 0.000000 26 C 8.858027 3.024205 11.097966 1.399388 9.079917 27 C 7.926393 3.767808 9.757173 1.398642 7.711916 28 C 9.884313 4.405457 12.201773 2.419770 9.893016 29 C 9.055959 4.948761 10.991053 2.419813 8.649324 30 C 9.976864 5.208545 12.156851 2.794630 9.699894 31 C 11.201750 6.618674 13.431960 4.228409 10.773456 32 H 4.947220 4.215793 4.824629 5.691174 6.037783 33 H 3.195665 3.839069 6.118456 4.637743 3.873897 34 H 2.645965 4.605476 5.097896 6.031638 4.138473 35 H 6.406644 4.861294 5.736619 4.900057 6.528371 36 H 6.159568 5.777530 4.329357 6.398921 6.583052 37 H 7.008453 4.625874 5.935974 5.362749 7.594564 38 H 3.697149 5.684938 5.120543 5.623547 3.160192 39 H 4.698341 7.295134 3.367642 7.440012 4.283000 40 H 5.025320 8.494586 2.159903 9.968122 6.297054 41 H 5.777240 9.439751 2.140102 9.853655 5.528271 42 H 1.080585 6.936328 5.163058 8.177381 3.149565 43 H 7.617156 1.079287 9.813016 2.940813 8.493917 44 H 3.135119 8.509981 6.189965 8.513114 1.080679 45 H 9.031770 2.727614 11.339842 2.159958 9.481602 46 H 7.302273 4.030901 8.852341 2.142500 6.975191 47 H 10.748596 5.065560 13.191735 3.402125 10.819594 48 H 9.362529 5.889196 11.143584 3.402376 8.723521 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141411 8.073275 7.518860 8.387846 33 H 5.731792 4.917602 6.823781 6.153543 7.008321 34 H 7.067716 6.470510 8.280237 7.775342 8.595838 35 H 6.224274 4.701976 7.166596 5.886444 7.024688 36 H 7.680923 6.375567 8.741096 7.614172 8.715069 37 H 6.504478 5.571621 7.605640 6.821255 7.746801 38 H 6.955624 5.255118 7.803169 6.327443 7.532589 39 H 8.826257 7.037798 9.711302 8.112407 9.396688 40 H 11.132487 10.224383 12.368130 11.554368 12.564771 41 H 11.230631 9.507898 12.165845 10.588779 11.876848 42 H 9.167956 8.470843 10.274704 9.656032 10.499816 43 H 2.913650 4.308256 4.247042 5.307076 5.284607 44 H 9.651660 8.133011 10.353611 8.948710 10.033893 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327260 3.265165 0.000000 34 H 9.959624 2.608902 1.777350 0.000000 35 H 8.271473 3.056879 4.254526 4.738788 0.000000 36 H 9.999297 2.498745 4.718844 4.533597 1.773681 37 H 9.061970 2.475385 4.855802 4.874970 1.772259 38 H 8.700245 4.038326 2.603663 3.470057 3.477680 39 H 10.548640 4.311492 4.531880 4.585638 3.549691 40 H 13.927013 4.477941 6.132911 4.635490 6.447295 41 H 13.026645 5.789063 6.596796 6.113126 5.568038 42 H 11.771198 4.910171 3.575965 2.545160 6.840904 43 H 6.623867 5.149574 4.681490 5.390045 5.915652 44 H 11.009813 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836085 5.939946 7.091104 6.682241 46 H 4.595034 5.574952 4.423331 5.960499 3.854271 47 H 2.673218 8.949861 7.714415 9.121551 8.182230 48 H 2.673265 8.047488 6.637755 8.294683 6.107523 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955242 6.143328 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770827 2.497654 4.292754 42 H 6.428779 7.184706 4.526897 5.369512 4.672745 43 H 6.811776 5.584841 6.680566 8.355614 9.334179 44 H 7.266025 8.341989 3.683772 4.666419 7.111654 45 H 7.984694 6.706383 7.484909 9.329384 11.167915 46 H 5.552149 4.969978 4.337080 6.019842 9.470239 47 H 9.723121 8.513970 8.835248 10.768347 13.269632 48 H 7.863764 7.240253 6.406018 8.085234 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484359 7.601762 0.000000 44 H 5.792654 4.165204 9.321248 0.000000 45 H 11.664994 9.218137 2.253680 10.135935 0.000000 46 H 8.490693 7.914017 4.778575 7.370053 4.288527 47 H 13.215805 11.090509 4.696742 11.287960 2.452414 48 H 10.533783 10.054153 6.327485 8.902226 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993739085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3135 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000583 -0.000002973 -0.000002061 2 9 0.000000400 -0.000002131 -0.000000476 3 9 -0.000000198 0.000001315 0.000000383 4 8 -0.000000286 0.000001385 0.000000551 5 7 0.000000106 -0.000001004 0.000002941 6 7 0.000000068 -0.000000283 -0.000001342 7 7 -0.000000106 0.000000432 0.000003500 8 7 0.000000113 -0.000001051 0.000005100 9 7 -0.000000452 0.000002174 -0.000000609 10 6 0.000000098 0.000000128 0.000000154 11 6 0.000000155 -0.000000395 -0.000001472 12 6 0.000000202 -0.000001221 0.000001348 13 6 -0.000000033 0.000000446 0.000000196 14 6 -0.000000085 0.000000991 -0.000002642 15 6 0.000000364 -0.000000928 -0.000001633 16 6 0.000000091 -0.000000798 0.000000279 17 6 -0.000000476 0.000001889 0.000000381 18 6 0.000000156 -0.000001157 -0.000001718 19 6 0.000000069 -0.000000445 -0.000000040 20 6 -0.000000431 0.000002182 0.000000647 21 6 0.000000071 -0.000001518 0.000003781 22 6 0.000000585 -0.000002611 -0.000001905 23 6 -0.000000254 0.000001032 0.000000217 24 6 0.000000172 -0.000000443 -0.000001391 25 6 -0.000000368 0.000000339 0.000005118 26 6 0.000000291 -0.000001300 -0.000001722 27 6 -0.000000192 0.000001098 -0.000000880 28 6 0.000000149 -0.000000657 -0.000001438 29 6 -0.000000387 0.000001781 -0.000000703 30 6 -0.000000197 0.000000919 -0.000001011 31 6 -0.000000103 0.000001673 -0.000000873 32 1 0.000000261 -0.000001251 -0.000001859 33 1 0.000000221 -0.000001350 0.000001353 34 1 0.000000376 -0.000002323 0.000000987 35 1 -0.000000288 0.000001924 -0.000002295 36 1 -0.000000210 0.000001470 -0.000002603 37 1 -0.000000005 0.000000670 -0.000003808 38 1 -0.000000351 0.000001487 0.000001738 39 1 -0.000000522 0.000002770 0.000000786 40 1 0.000000268 -0.000001364 -0.000000241 41 1 -0.000000646 0.000003325 0.000000892 42 1 0.000000409 -0.000002804 0.000003509 43 1 0.000000755 -0.000003556 -0.000002132 44 1 -0.000000397 0.000001161 0.000005840 45 1 0.000000535 -0.000002443 -0.000002169 46 1 -0.000000295 0.000001714 -0.000000613 47 1 0.000000319 -0.000001246 -0.000001795 48 1 -0.000000535 0.000002947 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000049 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 4.18D-11 DEPred=-5.10D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00258 0.00323 0.00386 0.00532 Eigenvalues --- 0.00753 0.01020 0.01264 0.01533 0.01616 Eigenvalues --- 0.01841 0.01914 0.02055 0.02119 0.02144 Eigenvalues --- 0.02173 0.02185 0.02200 0.02216 0.02222 Eigenvalues --- 0.02232 0.02238 0.02262 0.02270 0.02298 Eigenvalues --- 0.02304 0.02307 0.02316 0.02354 0.02502 Eigenvalues --- 0.02536 0.02876 0.02974 0.03288 0.03925 Eigenvalues --- 0.04929 0.04992 0.05505 0.05587 0.05688 Eigenvalues --- 0.05848 0.05915 0.06685 0.06802 0.07401 Eigenvalues --- 0.07667 0.08275 0.08576 0.09402 0.12390 Eigenvalues --- 0.14542 0.14951 0.15723 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16015 Eigenvalues --- 0.16079 0.16108 0.16197 0.16643 0.17478 Eigenvalues --- 0.17908 0.19152 0.20797 0.21953 0.22387 Eigenvalues --- 0.22759 0.23132 0.23707 0.23951 0.24116 Eigenvalues --- 0.24565 0.24600 0.24840 0.24975 0.25056 Eigenvalues --- 0.25176 0.25850 0.26203 0.26918 0.27646 Eigenvalues --- 0.28404 0.29559 0.29645 0.31023 0.31720 Eigenvalues --- 0.32463 0.33029 0.34008 0.34577 0.34694 Eigenvalues --- 0.34765 0.34809 0.34992 0.35103 0.35393 Eigenvalues --- 0.35511 0.35542 0.35602 0.35631 0.35659 Eigenvalues --- 0.35709 0.35780 0.35852 0.36104 0.36221 Eigenvalues --- 0.36564 0.40419 0.42150 0.42632 0.42860 Eigenvalues --- 0.43352 0.44793 0.45904 0.46227 0.46767 Eigenvalues --- 0.47164 0.47317 0.47885 0.48141 0.48259 Eigenvalues --- 0.49050 0.49506 0.50852 0.51214 0.52507 Eigenvalues --- 0.52954 0.54090 0.56125 0.56909 0.61796 Eigenvalues --- 0.64089 0.66771 1.30033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.99966491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48146 0.51854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 -0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.706257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742086 2.564966 2 9 0 -3.544094 -1.096305 1.742072 3 9 0 -7.012066 -1.095462 -1.396296 4 8 0 -0.865232 0.259253 -1.277713 5 7 0 -2.115865 2.041385 0.697995 6 7 0 1.541441 -1.027594 0.241460 7 7 0 -1.825197 2.732960 -0.428573 8 7 0 -3.466561 3.760638 0.715323 9 7 0 8.631455 0.989095 -1.646307 10 6 0 -1.554563 -0.222015 -0.147394 11 6 0 -0.891110 -1.573629 0.259096 12 6 0 -1.418862 0.803653 1.001168 13 6 0 -3.034124 -0.459191 -0.479889 14 6 0 -0.807399 -2.533732 -0.931429 15 6 0 0.474802 -1.398868 0.874067 16 6 0 -3.958746 -0.882446 0.470412 17 6 0 -3.520399 -0.262427 -1.771217 18 6 0 2.647326 -0.984039 1.066492 19 6 0 -5.295154 -1.103959 0.198073 20 6 0 -4.854918 -0.471520 -2.097403 21 6 0 -3.096822 2.668756 1.361305 22 6 0 2.403782 -1.338311 2.362195 23 6 0 -5.719129 -0.888646 -1.101620 24 6 0 3.943460 -0.568810 0.499215 25 6 0 -2.662883 3.751175 -0.373893 26 6 0 5.124095 -0.627957 1.248141 27 6 0 4.002207 -0.102728 -0.818175 28 6 0 6.330492 -0.227912 0.702070 29 6 0 5.204149 0.298956 -1.375122 30 6 0 6.375551 0.238906 -0.615453 31 6 0 7.623700 0.653843 -1.186131 32 1 0 -1.536251 -2.013691 1.023197 33 1 0 -0.361589 1.030404 1.145492 34 1 0 -1.833006 0.414649 1.929551 35 1 0 -0.149583 -2.126556 -1.698737 36 1 0 -1.795154 -2.698603 -1.365860 37 1 0 -0.410394 -3.497923 -0.606843 38 1 0 -1.056854 1.213249 -1.356954 39 1 0 -2.821393 0.056149 -2.533927 40 1 0 -5.975929 -1.431718 0.973063 41 1 0 -5.224421 -0.316810 -3.103695 42 1 0 -3.499200 2.303526 2.295310 43 1 0 3.089958 -1.379089 3.194277 44 1 0 -2.689059 4.508816 -1.144064 45 1 0 5.108165 -0.995956 2.267385 46 1 0 3.089241 -0.058892 -1.398309 47 1 0 7.239668 -0.278124 1.289763 48 1 0 5.240052 0.660407 -2.396305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417731 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099216 3.602087 6.180506 2.939983 0.000000 6 N 2.557090 5.302756 8.709152 3.123449 4.796138 7 N 5.967303 4.725418 6.518965 2.786000 1.353484 8 N 7.173824 4.964888 6.372695 4.795706 2.186438 9 N 9.345741 12.809137 15.783777 9.531820 11.050247 10 C 3.869025 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690743 2.945401 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122682 7.829418 3.029061 4.310208 16 C 5.222996 1.354544 3.585072 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969032 4.402174 5.654818 19 C 6.521443 2.334567 2.343047 4.864207 4.500110 20 C 7.398975 4.104898 2.352476 4.138057 4.650952 21 C 5.973864 3.810605 6.091210 4.213088 1.340094 22 C 1.716314 5.985011 10.141175 5.146610 5.883801 23 C 7.483054 3.586152 1.342122 4.990892 4.980684 24 C 3.981809 7.608312 11.130762 5.192945 6.600610 25 C 7.102605 5.362080 6.591706 4.030132 2.090827 26 C 4.703768 8.694873 12.429723 6.560420 7.735959 27 C 4.972216 8.030487 11.074021 4.902465 6.657837 28 C 6.076777 9.967104 13.534387 7.478992 8.745895 29 C 6.288666 9.391241 12.295558 6.070292 7.804901 30 C 6.760814 10.282999 13.476592 7.271034 8.779420 31 C 8.190625 11.677201 14.741434 8.498591 10.016703 32 H 2.769236 2.321597 6.056537 3.303139 4.109178 33 H 3.306481 3.873905 7.430265 2.592344 2.073600 34 H 3.422995 2.290404 6.337536 3.353696 2.059856 35 H 4.374089 4.941992 6.946099 2.526163 5.194451 36 H 4.778493 3.909654 5.457761 3.101844 5.179752 37 H 3.805947 4.594045 7.069450 3.843607 5.940973 38 H 5.231921 4.596125 6.387193 0.976271 2.455632 39 H 6.478657 4.487161 4.492454 2.333644 3.858012 40 H 6.916780 2.572489 2.607779 5.834776 5.199827 41 H 8.356738 5.187733 2.591753 4.761155 5.447665 42 H 5.871838 3.444842 6.125464 4.887058 2.129260 43 H 2.452044 6.797023 11.099761 6.190831 6.710563 44 H 8.040156 6.362251 7.082368 4.626336 3.132084 45 H 4.433534 8.668773 12.662246 7.058665 7.992186 46 H 4.901230 7.412109 10.154353 3.969082 5.991559 47 H 6.775763 10.824211 14.525663 8.518809 9.656931 48 H 7.110881 9.867797 12.417627 6.219860 8.098846 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670779 12.634110 0.000000 10 C 3.222640 2.980635 4.501282 10.366701 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562866 2.435465 3.608121 10.394825 1.545835 13 C 4.666821 3.413790 4.407095 11.812865 1.534895 14 C 3.026742 5.387654 7.028657 10.100164 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506863 4.293176 4.675516 12.903346 2.568647 17 C 5.500779 3.694421 4.729781 12.216770 2.550087 18 C 1.380419 6.004562 7.746928 6.860199 4.439603 19 C 6.837159 5.211068 5.222605 14.203276 3.858652 20 C 6.833221 4.715177 5.267839 13.572735 3.841501 21 C 6.035771 2.196546 1.321441 12.223726 3.607117 22 C 2.310345 6.499839 7.948107 7.763299 4.817952 23 C 7.385055 5.360198 5.476421 14.483158 4.324182 24 C 2.458987 6.711176 8.584826 5.385873 5.546768 25 C 6.394657 1.319648 1.353654 11.696590 4.131092 26 C 3.742797 7.899354 9.661420 4.826413 6.834968 27 C 2.834356 6.492423 8.547497 4.827817 5.598381 28 C 4.877158 8.749879 10.577852 3.505768 7.930683 29 C 4.217642 7.498803 9.567362 3.506602 6.889044 30 C 5.070201 8.573651 10.537586 2.591244 7.957276 31 C 6.469863 9.704550 11.673114 1.157465 9.278288 32 H 3.325009 4.972104 6.096208 10.932759 2.140262 33 H 2.945191 2.741993 4.156931 9.416511 2.159467 34 H 4.039382 3.306868 3.916439 11.073468 2.190108 35 H 2.798508 5.294893 7.175589 9.317546 2.829825 36 H 4.063079 5.511921 6.989042 11.063089 2.770564 37 H 3.260644 6.391975 7.985924 10.147356 3.500255 38 H 3.785161 1.939527 4.073108 9.695221 1.941837 39 H 5.283143 3.548273 4.969618 11.525016 2.716205 40 H 7.563690 6.044642 5.772687 15.036526 4.718822 41 H 7.581040 5.292646 5.856667 13.993380 4.713444 42 H 6.381435 3.225870 2.149558 12.822514 4.015816 43 H 3.352698 7.361572 8.691947 7.729666 5.837565 44 H 7.104128 2.100440 2.149791 11.865695 4.966004 45 H 4.102060 8.321330 9.927740 5.627698 7.128962 46 H 2.454162 5.734678 7.876216 5.645876 4.812101 47 H 5.842127 9.705210 11.457091 3.487609 8.911065 48 H 4.846326 7.621364 9.751859 3.488861 7.211315 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676960 4.442297 5.911483 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630149 6.128945 5.435022 22 C 3.915957 4.588357 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557887 7.046796 5.336508 3.586237 25 C 5.647424 3.482279 4.228031 6.576757 6.158362 26 C 6.168890 6.702297 8.340929 6.600388 4.727595 27 C 5.221936 5.789605 7.053471 5.390261 4.121437 28 C 7.359261 7.823431 9.441745 7.676888 5.974096 29 C 6.582509 7.054484 8.321380 6.660307 5.505286 30 C 7.540191 7.980305 9.436508 7.705980 6.302365 31 C 8.919211 9.304550 10.739033 9.017147 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830492 4.234386 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173326 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651254 4.959476 40 H 5.136660 5.075878 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943430 6.407550 5.614298 43 H 4.949953 5.468414 7.200701 5.791722 3.496113 44 H 6.495969 4.465831 5.024071 7.292691 6.998828 45 H 6.352814 6.887960 8.610024 6.898628 4.855073 46 H 4.569969 5.179234 6.204783 4.639678 3.714097 47 H 8.297600 8.730617 10.426661 8.647355 6.869664 48 H 7.045085 7.476929 8.566687 6.994287 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827456 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761334 4.310910 6.813594 4.518755 4.991483 22 C 6.653452 7.303324 1.365162 8.000748 8.563181 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908480 7.807556 1.474510 9.258999 9.174058 25 C 4.884932 4.335534 7.259152 5.552326 5.060303 26 C 9.119629 9.163919 2.508819 10.482842 10.526055 27 C 8.102172 7.584418 2.482817 9.406176 8.956623 28 C 10.312638 10.156693 3.777598 11.669496 11.532988 29 C 9.421271 8.751559 3.760970 10.708804 10.114354 30 C 10.451518 9.975818 4.268980 11.775843 11.350080 31 C 11.800737 11.197001 5.702742 13.111167 12.562356 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129681 4.489620 3.621850 5.458313 5.741268 34 H 2.886228 4.123277 4.772272 4.158204 5.112104 35 H 4.556615 3.852613 4.095674 5.578575 5.003824 36 H 3.369192 3.012596 5.347120 4.151961 3.854505 37 H 4.537841 4.636414 4.297594 5.499077 5.579846 38 H 4.018978 2.901429 4.941874 5.074520 4.220427 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700250 4.808452 7.077984 4.385751 5.369803 43 H 7.573000 8.342655 2.208949 8.908594 9.588880 44 H 5.769258 4.883565 7.970886 6.332164 5.513941 45 H 9.243965 9.555130 2.738250 10.607676 10.889878 46 H 7.337880 6.623279 2.669538 8.598761 7.985528 47 H 11.244600 11.186997 4.651642 12.609345 12.561422 48 H 9.757886 8.831073 4.627893 10.992468 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059407 8.842053 0.000000 24 C 7.796833 2.536421 9.799520 0.000000 25 C 2.090657 7.685060 5.603407 7.941559 0.000000 26 C 8.858024 3.024205 11.097966 1.399388 9.079913 27 C 7.926378 3.767808 9.757171 1.398642 7.711899 28 C 9.884307 4.405457 12.201772 2.419770 9.893009 29 C 9.055943 4.948761 10.991051 2.419813 8.649305 30 C 9.976852 5.208545 12.156850 2.794630 9.699880 31 C 11.201737 6.618674 13.431959 4.228409 10.773440 32 H 4.947222 4.215793 4.824629 5.691174 6.037784 33 H 3.195664 3.839070 6.118456 4.637737 3.873897 34 H 2.645965 4.605478 5.097895 6.031634 4.138473 35 H 6.406644 4.861294 5.736620 4.900058 6.528370 36 H 6.159570 5.777530 4.329359 6.398922 6.583053 37 H 7.008454 4.625872 5.935975 5.362752 7.594564 38 H 3.697148 5.684939 5.120544 5.623543 3.160192 39 H 4.698341 7.295135 3.367642 7.440011 4.283001 40 H 5.025323 8.494586 2.159903 9.968121 6.297058 41 H 5.777241 9.439752 2.140102 9.853655 5.528273 42 H 1.080585 6.936328 5.163060 8.177375 3.149564 43 H 7.617157 1.079287 9.813016 2.940813 8.493917 44 H 3.135119 8.509981 6.189969 8.513105 1.080679 45 H 9.031772 2.727615 11.339842 2.159958 9.481604 46 H 7.302254 4.030901 8.852338 2.142500 6.975169 47 H 10.748593 5.065560 13.191735 3.402125 10.819590 48 H 9.362508 5.889195 11.143582 3.402376 8.723496 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731791 4.917590 6.823777 6.153531 7.008313 34 H 7.067715 6.470501 8.280235 7.775333 8.595832 35 H 6.224273 4.701982 7.166597 5.886449 7.024691 36 H 7.680923 6.375572 8.741097 7.614176 8.715072 37 H 6.504478 5.571629 7.605641 6.821263 7.746806 38 H 6.955623 5.255110 7.803167 6.327434 7.532583 39 H 8.826258 7.037796 9.711302 8.112405 9.396687 40 H 11.132486 10.224380 12.368129 11.554365 12.564769 41 H 11.230631 9.507897 12.165845 10.588778 11.876848 42 H 9.167953 8.470829 10.274699 9.656016 10.499804 43 H 2.913650 4.308256 4.247042 5.307075 5.284607 44 H 9.651656 8.132993 10.353603 8.948689 10.033878 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327251 3.265165 0.000000 34 H 9.959618 2.608903 1.777350 0.000000 35 H 8.271476 3.056879 4.254525 4.738788 0.000000 36 H 9.999300 2.498745 4.718844 4.533597 1.773682 37 H 9.061975 2.475385 4.855801 4.874970 1.772259 38 H 8.700238 4.038326 2.603663 3.470056 3.477679 39 H 10.548639 4.311491 4.531880 4.585637 3.549692 40 H 13.927010 4.477941 6.132911 4.635489 6.447296 41 H 13.026644 5.789062 6.596796 6.113125 5.568040 42 H 11.771185 4.910173 3.575965 2.545160 6.840904 43 H 6.623867 5.149574 4.681491 5.390046 5.915651 44 H 11.009795 6.969152 4.770590 5.190582 7.126342 45 H 4.580014 6.836085 5.939949 7.091107 6.682238 46 H 4.595034 5.574953 4.423315 5.960487 3.854280 47 H 2.673218 8.949861 7.714413 9.121550 8.182229 48 H 2.673265 8.047488 6.637740 8.294671 6.107530 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163258 4.707228 2.416143 0.000000 40 H 4.955244 6.143329 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497654 4.292754 42 H 6.428782 7.184708 4.526896 5.369512 4.672748 43 H 6.811776 5.584840 6.680567 8.355615 9.334178 44 H 7.266026 8.341989 3.683772 4.666420 7.111658 45 H 7.984691 6.706379 7.484911 9.329385 11.167915 46 H 5.552156 4.969989 4.337068 6.019839 9.470236 47 H 9.723120 8.513969 8.835247 10.768348 13.269631 48 H 7.863770 7.240263 6.406005 8.085231 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484360 7.601763 0.000000 44 H 5.792657 4.165204 9.321248 0.000000 45 H 11.664994 9.218140 2.253682 10.135937 0.000000 46 H 8.490691 7.914000 4.778574 7.370030 4.288527 47 H 13.215805 11.090506 4.696743 11.287955 2.452414 48 H 10.533781 10.054134 6.327485 8.902199 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994412234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1468 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000002952 -0.000002066 2 9 0.000000423 -0.000002158 -0.000000345 3 9 -0.000000268 0.000001305 0.000000360 4 8 -0.000000271 0.000001418 0.000000604 5 7 0.000000060 -0.000000872 0.000002897 6 7 0.000000130 -0.000000257 -0.000001439 7 7 -0.000000167 0.000000398 0.000003630 8 7 -0.000000022 -0.000000990 0.000005180 9 7 -0.000000337 0.000002196 -0.000000667 10 6 -0.000000090 0.000000069 0.000000180 11 6 0.000000076 -0.000000348 -0.000001514 12 6 0.000000188 -0.000001228 0.000001335 13 6 -0.000000134 0.000000393 0.000000226 14 6 -0.000000112 0.000000998 -0.000002632 15 6 0.000000155 -0.000000998 -0.000001563 16 6 0.000000123 -0.000000676 -0.000000239 17 6 -0.000000314 0.000001855 0.000000673 18 6 0.000000312 -0.000001153 -0.000001537 19 6 0.000000147 -0.000000450 0.000000013 20 6 -0.000000440 0.000002194 0.000000611 21 6 0.000000204 -0.000001726 0.000003852 22 6 0.000000565 -0.000002611 -0.000001961 23 6 -0.000000202 0.000001017 0.000000349 24 6 0.000000124 -0.000000445 -0.000001391 25 6 -0.000000197 0.000000278 0.000004945 26 6 0.000000320 -0.000001225 -0.000001722 27 6 -0.000000150 0.000001060 -0.000000938 28 6 0.000000165 -0.000000554 -0.000001571 29 6 -0.000000251 0.000001719 -0.000000649 30 6 -0.000000101 0.000000933 -0.000001036 31 6 -0.000000451 0.000001577 -0.000000703 32 1 0.000000333 -0.000001241 -0.000001882 33 1 0.000000201 -0.000001341 0.000001355 34 1 0.000000413 -0.000002279 0.000000957 35 1 -0.000000283 0.000001914 -0.000002301 36 1 -0.000000173 0.000001476 -0.000002591 37 1 -0.000000000 0.000000650 -0.000003813 38 1 -0.000000337 0.000001506 0.000001688 39 1 -0.000000555 0.000002771 0.000000778 40 1 0.000000259 -0.000001367 -0.000000250 41 1 -0.000000672 0.000003333 0.000000845 42 1 0.000000416 -0.000002768 0.000003476 43 1 0.000000740 -0.000003561 -0.000002160 44 1 -0.000000418 0.000001183 0.000005841 45 1 0.000000526 -0.000002407 -0.000002126 46 1 -0.000000295 0.000001679 -0.000000641 47 1 0.000000273 -0.000001212 -0.000001774 48 1 -0.000000550 0.000002897 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= 9.55D-12 DEPred=-5.71D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00233 0.00278 0.00351 0.00542 Eigenvalues --- 0.00653 0.01019 0.01293 0.01540 0.01572 Eigenvalues --- 0.01842 0.01925 0.02055 0.02119 0.02142 Eigenvalues --- 0.02173 0.02185 0.02202 0.02215 0.02222 Eigenvalues --- 0.02234 0.02238 0.02262 0.02270 0.02288 Eigenvalues --- 0.02303 0.02308 0.02315 0.02353 0.02506 Eigenvalues --- 0.02534 0.02871 0.02957 0.03322 0.03931 Eigenvalues --- 0.04943 0.05019 0.05500 0.05596 0.05685 Eigenvalues --- 0.05881 0.05888 0.06701 0.06815 0.07418 Eigenvalues --- 0.07661 0.08316 0.08438 0.09391 0.12505 Eigenvalues --- 0.14762 0.15041 0.15671 0.15985 0.15998 Eigenvalues --- 0.16001 0.16001 0.16008 0.16008 0.16015 Eigenvalues --- 0.16067 0.16092 0.16141 0.16634 0.17367 Eigenvalues --- 0.18059 0.19192 0.20770 0.21958 0.22378 Eigenvalues --- 0.22781 0.23200 0.23504 0.24041 0.24178 Eigenvalues --- 0.24357 0.24606 0.24842 0.24970 0.25036 Eigenvalues --- 0.25160 0.25814 0.26246 0.26854 0.27426 Eigenvalues --- 0.28546 0.29553 0.29588 0.31205 0.31802 Eigenvalues --- 0.32393 0.32829 0.33720 0.34571 0.34694 Eigenvalues --- 0.34766 0.34802 0.34980 0.35117 0.35298 Eigenvalues --- 0.35515 0.35542 0.35600 0.35642 0.35660 Eigenvalues --- 0.35696 0.35741 0.35794 0.36125 0.36223 Eigenvalues --- 0.36299 0.40489 0.42180 0.42832 0.43064 Eigenvalues --- 0.43353 0.44916 0.45346 0.46170 0.46578 Eigenvalues --- 0.46929 0.47214 0.47788 0.47977 0.48158 Eigenvalues --- 0.48636 0.49427 0.49641 0.50874 0.52709 Eigenvalues --- 0.53093 0.54027 0.55500 0.56573 0.61889 Eigenvalues --- 0.64216 0.66089 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.54041603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59185 0.40815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.279920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742078 2.564968 2 9 0 -3.544096 -1.096305 1.742070 3 9 0 -7.012062 -1.095465 -1.396304 4 8 0 -0.865230 0.259259 -1.277709 5 7 0 -2.115870 2.041385 0.698000 6 7 0 1.541442 -1.027592 0.241461 7 7 0 -1.825202 2.732963 -0.428566 8 7 0 -3.466574 3.760632 0.715326 9 7 0 8.631459 0.989081 -1.646313 10 6 0 -1.554563 -0.222012 -0.147392 11 6 0 -0.891109 -1.573626 0.259098 12 6 0 -1.418865 0.803655 1.001172 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807397 -2.533728 -0.931427 15 6 0 0.474803 -1.398864 0.874068 16 6 0 -3.958746 -0.882446 0.470410 17 6 0 -3.520396 -0.262425 -1.771218 18 6 0 2.647328 -0.984036 1.066493 19 6 0 -5.295154 -1.103961 0.198068 20 6 0 -4.854914 -0.471520 -2.097407 21 6 0 -3.096832 2.668751 1.361308 22 6 0 2.403784 -1.338304 2.362196 23 6 0 -5.719126 -0.888648 -1.101625 24 6 0 3.943462 -0.568810 0.499214 25 6 0 -2.662893 3.751175 -0.373887 26 6 0 5.124097 -0.627955 1.248141 27 6 0 4.002210 -0.102734 -0.818178 28 6 0 6.330495 -0.227913 0.702069 29 6 0 5.204153 0.298947 -1.375126 30 6 0 6.375554 0.238899 -0.615457 31 6 0 7.623704 0.653832 -1.186136 32 1 0 -1.536249 -2.013688 1.023198 33 1 0 -0.361592 1.030408 1.145496 34 1 0 -1.833008 0.414649 1.929554 35 1 0 -0.149582 -2.126551 -1.698736 36 1 0 -1.795152 -2.698599 -1.365859 37 1 0 -0.410391 -3.497918 -0.606842 38 1 0 -1.056855 1.213254 -1.356950 39 1 0 -2.821390 0.056152 -2.533927 40 1 0 -5.975930 -1.431721 0.973057 41 1 0 -5.224416 -0.316809 -3.103699 42 1 0 -3.499211 2.303518 2.295311 43 1 0 3.089959 -1.379081 3.194279 44 1 0 -2.689069 4.508817 -1.144057 45 1 0 5.108167 -0.995950 2.267387 46 1 0 3.089244 -0.058900 -1.398313 47 1 0 7.239670 -0.278123 1.289762 48 1 0 5.240056 0.660394 -2.396311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623209 4.258279 6.295465 0.000000 5 N 5.099213 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123449 4.796143 7 N 5.967300 4.725416 6.518965 2.786001 1.353484 8 N 7.173822 4.964882 6.372688 4.795705 2.186438 9 N 9.345741 12.809142 15.783776 9.531822 11.050260 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690740 2.945401 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907785 4.086967 6.386124 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029060 4.310209 16 C 5.222997 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229185 9.969032 4.402173 5.654823 19 C 6.521445 2.334567 2.343047 4.864207 4.500109 20 C 7.398975 4.104898 2.352476 4.138057 4.650952 21 C 5.973862 3.810600 6.091205 4.213088 1.340094 22 C 1.716314 5.985014 10.141176 5.146608 5.883802 23 C 7.483055 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608316 11.130762 5.192945 6.600617 25 C 7.102603 5.362076 6.591702 4.030132 2.090827 26 C 4.703768 8.694877 12.429723 6.560420 7.735965 27 C 4.972216 8.030491 11.074021 4.902467 6.657849 28 C 6.076777 9.967109 13.534387 7.478992 8.745903 29 C 6.288666 9.391246 12.295558 6.070294 7.804914 30 C 6.760814 10.283003 13.476591 7.271035 8.779431 31 C 8.190624 11.677206 14.741434 8.498593 10.016715 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306478 3.873905 7.430265 2.592343 2.073600 34 H 3.422993 2.290405 6.337537 3.353696 2.059856 35 H 4.374090 4.941992 6.946095 2.526164 5.194452 36 H 4.778495 3.909652 5.457758 3.101846 5.179752 37 H 3.805950 4.594045 7.069448 3.843608 5.940973 38 H 5.231918 4.596124 6.387193 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333644 3.858012 40 H 6.916782 2.572489 2.607779 5.834775 5.199825 41 H 8.356737 5.187733 2.591753 4.761155 5.447665 42 H 5.871836 3.444835 6.125458 4.887056 2.129260 43 H 2.452044 6.797026 11.099762 6.190828 6.710563 44 H 8.040154 6.362247 7.082364 4.626337 3.132084 45 H 4.433534 8.668776 12.662246 7.058663 7.992189 46 H 4.901230 7.412113 10.154352 3.969085 5.991572 47 H 6.775763 10.824215 14.525663 8.518809 9.656938 48 H 7.110881 9.867802 12.417627 6.219863 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670792 12.634130 0.000000 10 C 3.222641 2.980635 4.501280 10.366705 0.000000 11 C 2.493144 4.460058 5.940999 10.043772 1.559572 12 C 3.562870 2.435465 3.608121 10.394834 1.545835 13 C 4.666822 3.413790 4.407091 11.812867 1.534895 14 C 3.026740 5.387656 7.028655 10.100161 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506865 4.293175 4.675510 12.903348 2.568647 17 C 5.500779 3.694421 4.729777 12.216770 2.550087 18 C 1.380419 6.004566 7.746935 6.860199 4.439604 19 C 6.837160 5.211067 5.222597 14.203278 3.858652 20 C 6.833220 4.715177 5.267833 13.572734 3.841501 21 C 6.035777 2.196547 1.321441 12.223743 3.607115 22 C 2.310345 6.499838 7.948109 7.763299 4.817951 23 C 7.385055 5.360198 5.476414 14.483158 4.324182 24 C 2.458987 6.711183 8.584836 5.385873 5.546770 25 C 6.394662 1.319648 1.353654 11.696607 4.131091 26 C 3.742797 7.899359 9.661429 4.826413 6.834969 27 C 2.834356 6.492435 8.547512 4.827817 5.598385 28 C 4.877158 8.749887 10.577865 3.505768 7.930685 29 C 4.217642 7.498816 9.567380 3.506602 6.889047 30 C 5.070201 8.573662 10.537603 2.591244 7.957278 31 C 6.469863 9.704562 11.673133 1.157465 9.278291 32 H 3.325009 4.972103 6.096205 10.932758 2.140262 33 H 2.945197 2.741992 4.156932 9.416522 2.159467 34 H 4.039386 3.306868 3.916439 11.073476 2.190109 35 H 2.798506 5.294895 7.175588 9.317542 2.829825 36 H 4.063078 5.511923 6.989038 11.063085 2.770565 37 H 3.260641 6.391976 7.985922 10.147350 3.500255 38 H 3.785163 1.939528 4.073108 9.695226 1.941838 39 H 5.283141 3.548274 4.969615 11.525015 2.716205 40 H 7.563692 6.044641 5.772679 15.036528 4.718822 41 H 7.581039 5.292646 5.856662 13.993377 4.713444 42 H 6.381441 3.225870 2.149558 12.822531 4.015814 43 H 3.352698 7.361571 8.691949 7.729666 5.837565 44 H 7.104133 2.100440 2.149791 11.865714 4.966003 45 H 4.102060 8.321331 9.927746 5.627698 7.128962 46 H 2.454162 5.734692 7.876233 5.645876 4.812105 47 H 5.842127 9.705216 11.457102 3.487609 8.911067 48 H 4.846326 7.621380 9.751880 3.488861 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481740 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442300 5.911484 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843548 5.816902 20 C 4.741255 4.799343 2.435528 4.689841 6.172157 21 C 4.906917 2.534533 3.630145 6.128942 5.435023 22 C 3.915957 4.588357 6.198477 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182696 6.521384 24 C 4.943722 5.557893 7.046797 5.336506 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158363 26 C 6.168890 6.702302 8.340930 6.600387 4.727595 27 C 5.221936 5.789613 7.053473 5.390258 4.121437 28 C 7.359261 7.823437 9.441746 7.676887 5.974097 29 C 6.582509 7.054494 8.321382 6.660304 5.505286 30 C 7.540191 7.980313 9.436510 7.705977 6.302365 31 C 8.919210 9.304559 10.739035 9.017144 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181708 3.547711 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779309 3.761194 39 H 3.766052 3.875920 2.128356 3.651253 4.959475 40 H 5.136660 5.075878 3.422148 5.617402 6.451576 41 H 5.627214 5.708557 3.420823 5.398476 7.033816 42 H 5.097117 2.872669 3.943425 6.407547 5.614299 43 H 4.949953 5.468414 7.200701 5.791722 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352814 6.887962 8.610024 6.898628 4.855073 46 H 4.569969 5.179244 6.204785 4.639673 3.714097 47 H 8.297600 8.730622 10.426662 8.647354 6.869664 48 H 7.045085 7.476940 8.566689 6.994282 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761329 4.310907 6.813600 4.518749 4.991479 22 C 6.653454 7.303324 1.365162 8.000750 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807555 1.474510 9.259001 9.174058 25 C 4.884928 4.335532 7.259157 5.552322 5.060300 26 C 9.119631 9.163918 2.508819 10.482844 10.526054 27 C 8.102175 7.584418 2.482817 9.406178 8.956622 28 C 10.312641 10.156692 3.777598 11.669498 11.532987 29 C 9.421274 8.751559 3.760970 10.708806 10.114353 30 C 10.451520 9.975818 4.268980 11.775844 11.350078 31 C 11.800740 11.197001 5.702742 13.111169 12.562354 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621854 5.458313 5.741267 34 H 2.886229 4.123278 4.772275 4.158205 5.112106 35 H 4.556613 3.852611 4.095673 5.578572 5.003820 36 H 3.369189 3.012595 5.347119 4.151958 3.854503 37 H 4.537840 4.636413 4.297592 5.499075 5.579844 38 H 4.018977 2.901428 4.941875 5.074519 4.220426 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700244 4.808448 7.077991 4.385744 5.369799 43 H 7.573002 8.342654 2.208949 8.908596 9.588880 44 H 5.769254 4.883563 7.970891 6.332160 5.513938 45 H 9.243966 9.555129 2.738250 10.607677 10.889877 46 H 7.337883 6.623279 2.669538 8.598762 7.985527 47 H 11.244602 11.186996 4.651642 12.609347 12.561421 48 H 9.757889 8.831073 4.627893 10.992470 10.162627 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059402 8.842054 0.000000 24 C 7.796843 2.536421 9.799520 0.000000 25 C 2.090657 7.685061 5.603403 7.941568 0.000000 26 C 8.858033 3.024205 11.097966 1.399388 9.079921 27 C 7.926392 3.767808 9.757171 1.398642 7.711913 28 C 9.884318 4.405457 12.201772 2.419770 9.893020 29 C 9.055959 4.948761 10.991051 2.419813 8.649322 30 C 9.976867 5.208545 12.156850 2.794630 9.699895 31 C 11.201753 6.618674 13.431959 4.228409 10.773456 32 H 4.947218 4.215794 4.824630 5.691174 6.037783 33 H 3.195666 3.839071 6.118456 4.637745 3.873898 34 H 2.645965 4.605478 5.097896 6.031640 4.138473 35 H 6.406643 4.861294 5.736616 4.900056 6.528371 36 H 6.159566 5.777530 4.329356 6.398921 6.583052 37 H 7.008452 4.625873 5.935973 5.362748 7.594563 38 H 3.697148 5.684938 5.120543 5.623546 3.160192 39 H 4.698339 7.295133 3.367642 7.440010 4.283000 40 H 5.025317 8.494588 2.159903 9.968123 6.297054 41 H 5.777237 9.439751 2.140102 9.853653 5.528271 42 H 1.080585 6.936332 5.163054 8.177385 3.149564 43 H 7.617159 1.079287 9.813017 2.940813 8.493918 44 H 3.135119 8.509982 6.189965 8.513114 1.080679 45 H 9.031778 2.727615 11.339842 2.159958 9.481608 46 H 7.302268 4.030901 8.852338 2.142500 6.975184 47 H 10.748603 5.065560 13.191736 3.402125 10.819600 48 H 9.362526 5.889195 11.143582 3.402376 8.723516 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731796 4.917601 6.823784 6.153543 7.008322 34 H 7.067719 6.470509 8.280241 7.775341 8.595840 35 H 6.224272 4.701978 7.166595 5.886445 7.024688 36 H 7.680922 6.375569 8.741095 7.614173 8.715069 37 H 6.504476 5.571623 7.605637 6.821257 7.746800 38 H 6.955625 5.255115 7.803169 6.327440 7.532588 39 H 8.826256 7.037795 9.711300 8.112404 9.396685 40 H 11.132488 10.224382 12.368131 11.554368 12.564772 41 H 11.230630 9.507895 12.165843 10.588775 11.876846 42 H 9.167963 8.470843 10.274711 9.656032 10.499819 43 H 2.913650 4.308256 4.247042 5.307076 5.284607 44 H 9.651663 8.133008 10.353614 8.948706 10.033893 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327261 3.265164 0.000000 34 H 9.959626 2.608902 1.777350 0.000000 35 H 8.271473 3.056879 4.254527 4.738788 0.000000 36 H 9.999297 2.498745 4.718845 4.533596 1.773682 37 H 9.061970 2.475385 4.855802 4.874970 1.772259 38 H 8.700243 4.038326 2.603663 3.470057 3.477680 39 H 10.548637 4.311492 4.531879 4.585639 3.549689 40 H 13.927013 4.477942 6.132911 4.635490 6.447293 41 H 13.026641 5.789063 6.596796 6.113127 5.568036 42 H 11.771201 4.910169 3.575966 2.545160 6.840902 43 H 6.623867 5.149575 4.681491 5.390047 5.915652 44 H 11.009812 6.969150 4.770590 5.190582 7.126343 45 H 4.580014 6.836085 5.939952 7.091109 6.682238 46 H 4.595034 5.574953 4.423328 5.960496 3.854274 47 H 2.673218 8.949860 7.714419 9.121555 8.182228 48 H 2.673265 8.047488 6.637753 8.294681 6.107525 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163258 4.707227 2.416142 0.000000 40 H 4.955241 6.143328 6.051621 4.946092 0.000000 41 H 4.522484 6.287176 4.770827 2.497654 4.292754 42 H 6.428776 7.184704 4.526896 5.369509 4.672740 43 H 6.811776 5.584841 6.680565 8.355613 9.334181 44 H 7.266026 8.341989 3.683772 4.666419 7.111653 45 H 7.984691 6.706379 7.484911 9.329383 11.167917 46 H 5.552152 4.969982 4.337075 6.019838 9.470238 47 H 9.723119 8.513966 8.835249 10.768346 13.269634 48 H 7.863766 7.240255 6.406014 8.085230 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244338 0.000000 43 H 10.484359 7.601766 0.000000 44 H 5.792654 4.165204 9.321248 0.000000 45 H 11.664993 9.218146 2.253681 10.135941 0.000000 46 H 8.490689 7.914014 4.778575 7.370046 4.288527 47 H 13.215803 11.090518 4.696743 11.287965 2.452414 48 H 10.533779 10.054151 6.327485 8.902220 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993580689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1450 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000648 -0.000002918 -0.000002093 2 9 0.000000441 -0.000002157 -0.000000330 3 9 -0.000000311 0.000001313 0.000000360 4 8 -0.000000287 0.000001404 0.000000586 5 7 -0.000000040 -0.000000880 0.000002956 6 7 0.000000161 -0.000000138 -0.000001459 7 7 -0.000000252 0.000000330 0.000003555 8 7 0.000000043 -0.000000934 0.000005240 9 7 -0.000000374 0.000002224 -0.000000634 10 6 -0.000000094 0.000000042 0.000000204 11 6 0.000000057 -0.000000294 -0.000001522 12 6 0.000000184 -0.000001237 0.000001297 13 6 -0.000000157 0.000000387 0.000000229 14 6 -0.000000107 0.000001003 -0.000002633 15 6 0.000000147 -0.000001105 -0.000001534 16 6 0.000000127 -0.000000661 -0.000000291 17 6 -0.000000277 0.000001850 0.000000722 18 6 0.000000284 -0.000001145 -0.000001535 19 6 0.000000151 -0.000000437 0.000000038 20 6 -0.000000451 0.000002197 0.000000590 21 6 0.000000306 -0.000001778 0.000003859 22 6 0.000000571 -0.000002682 -0.000001949 23 6 -0.000000166 0.000001019 0.000000359 24 6 0.000000126 -0.000000448 -0.000001417 25 6 -0.000000192 0.000000332 0.000004903 26 6 0.000000310 -0.000001266 -0.000001728 27 6 -0.000000176 0.000001059 -0.000000886 28 6 0.000000163 -0.000000573 -0.000001536 29 6 -0.000000277 0.000001756 -0.000000664 30 6 -0.000000127 0.000000941 -0.000001013 31 6 -0.000000335 0.000001580 -0.000000776 32 1 0.000000328 -0.000001249 -0.000001884 33 1 0.000000205 -0.000001342 0.000001371 34 1 0.000000415 -0.000002295 0.000000953 35 1 -0.000000285 0.000001912 -0.000002298 36 1 -0.000000170 0.000001477 -0.000002592 37 1 0.000000003 0.000000648 -0.000003810 38 1 -0.000000322 0.000001500 0.000001714 39 1 -0.000000560 0.000002754 0.000000768 40 1 0.000000255 -0.000001357 -0.000000254 41 1 -0.000000673 0.000003332 0.000000846 42 1 0.000000427 -0.000002750 0.000003472 43 1 0.000000736 -0.000003568 -0.000002166 44 1 -0.000000418 0.000001191 0.000005828 45 1 0.000000528 -0.000002432 -0.000002146 46 1 -0.000000303 0.000001692 -0.000000637 47 1 0.000000284 -0.000001223 -0.000001786 48 1 -0.000000547 0.000002926 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005828 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000047 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -1.32D-11 DEPred=-2.28D-12 R= 5.78D+00 Trust test= 5.78D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00285 0.00319 0.00394 0.00552 Eigenvalues --- 0.00743 0.01018 0.01266 0.01536 0.01585 Eigenvalues --- 0.01845 0.01925 0.02051 0.02119 0.02145 Eigenvalues --- 0.02173 0.02184 0.02202 0.02218 0.02223 Eigenvalues --- 0.02232 0.02238 0.02262 0.02270 0.02289 Eigenvalues --- 0.02304 0.02307 0.02315 0.02353 0.02502 Eigenvalues --- 0.02535 0.02875 0.02971 0.03394 0.03924 Eigenvalues --- 0.04942 0.04990 0.05499 0.05587 0.05685 Eigenvalues --- 0.05854 0.05887 0.06654 0.06728 0.07414 Eigenvalues --- 0.07688 0.08270 0.08494 0.09392 0.12406 Eigenvalues --- 0.14584 0.14782 0.15596 0.15986 0.15999 Eigenvalues --- 0.16000 0.16001 0.16009 0.16010 0.16014 Eigenvalues --- 0.16063 0.16095 0.16141 0.16634 0.17296 Eigenvalues --- 0.17964 0.19139 0.20683 0.21957 0.22387 Eigenvalues --- 0.22754 0.23128 0.23516 0.23962 0.24200 Eigenvalues --- 0.24292 0.24611 0.24867 0.24994 0.25062 Eigenvalues --- 0.25139 0.25844 0.26215 0.26831 0.27448 Eigenvalues --- 0.28291 0.29561 0.29674 0.30931 0.31679 Eigenvalues --- 0.32469 0.32643 0.33907 0.34570 0.34695 Eigenvalues --- 0.34787 0.34805 0.34978 0.35112 0.35265 Eigenvalues --- 0.35512 0.35540 0.35598 0.35626 0.35650 Eigenvalues --- 0.35701 0.35752 0.35804 0.36086 0.36213 Eigenvalues --- 0.36390 0.40503 0.42176 0.42484 0.42861 Eigenvalues --- 0.43352 0.44818 0.45523 0.46125 0.46585 Eigenvalues --- 0.46949 0.47231 0.47765 0.47894 0.48156 Eigenvalues --- 0.48809 0.49541 0.49586 0.50960 0.52444 Eigenvalues --- 0.52949 0.54147 0.55471 0.56624 0.61783 Eigenvalues --- 0.64184 0.66419 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.10287370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27169985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 -0.00000 0.00000 0.00000 0.00000 -0.73247 D7 1.38825 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 0.00000 0.00000 0.00001 0.00001 3.11540 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00001 0.00001 -0.97964 D11 1.10998 0.00000 0.00000 0.00001 0.00001 1.10999 D12 -3.11383 0.00000 0.00000 0.00001 0.00001 -3.11382 D13 2.12968 0.00000 0.00000 0.00002 0.00002 2.12970 D14 -2.06387 0.00000 0.00000 0.00002 0.00002 -2.06385 D15 -0.00450 0.00000 0.00000 0.00002 0.00002 -0.00447 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 -0.00000 0.00000 -0.00001 -0.00001 -3.11646 D19 0.03062 -0.00000 0.00000 -0.00001 -0.00001 0.03060 D20 -0.00667 -0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 -0.00000 0.00000 -0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 -0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 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-0.00000 -0.00000 1.14136 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97770 -0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06678 -0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06140 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94440 0.00000 0.00000 0.00001 0.00001 1.94441 D64 -1.22740 0.00000 0.00000 0.00001 0.00001 -1.22739 D65 -2.15642 0.00000 0.00000 0.00001 0.00001 -2.15640 D66 0.95497 0.00000 0.00000 0.00001 0.00001 0.95498 D67 -0.09380 0.00000 0.00000 0.00001 0.00001 -0.09379 D68 3.01758 0.00000 0.00000 0.00001 0.00001 3.01760 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00723 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D89 -3.03200 -0.00000 0.00000 0.00001 0.00001 -3.03199 D90 0.11028 0.00000 0.00000 0.00001 0.00001 0.11029 D91 0.11481 0.00000 0.00000 0.00001 0.00001 0.11482 D92 -3.02610 0.00000 0.00000 0.00001 0.00001 -3.02609 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.408578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742111 2.564957 2 9 0 -3.544085 -1.096300 1.742078 3 9 0 -7.012079 -1.095452 -1.396265 4 8 0 -0.865238 0.259234 -1.277730 5 7 0 -2.115846 2.041382 0.697977 6 7 0 1.541436 -1.027600 0.241457 7 7 0 -1.825187 2.732946 -0.428600 8 7 0 -3.466516 3.760655 0.715315 9 7 0 8.631444 0.989139 -1.646280 10 6 0 -1.554564 -0.222026 -0.147405 11 6 0 -0.891114 -1.573641 0.259088 12 6 0 -1.418850 0.803647 1.001151 13 6 0 -3.034127 -0.459197 -0.479889 14 6 0 -0.807404 -2.533745 -0.931436 15 6 0 0.474798 -1.398882 0.874060 16 6 0 -3.958745 -0.882444 0.470421 17 6 0 -3.520411 -0.262435 -1.771213 18 6 0 2.647320 -0.984049 1.066491 19 6 0 -5.295156 -1.103951 0.198092 20 6 0 -4.854933 -0.471523 -2.097390 21 6 0 -3.096782 2.668772 1.361299 22 6 0 2.403776 -1.338331 2.362191 23 6 0 -5.719139 -0.888641 -1.101599 24 6 0 3.943453 -0.568810 0.499219 25 6 0 -2.662857 3.751174 -0.373914 26 6 0 5.124089 -0.627965 1.248144 27 6 0 4.002199 -0.102709 -0.818164 28 6 0 6.330485 -0.227909 0.702078 29 6 0 5.204140 0.298987 -1.375106 30 6 0 6.375542 0.238928 -0.615438 31 6 0 7.623690 0.653877 -1.186110 32 1 0 -1.536256 -2.013700 1.023188 33 1 0 -0.361575 1.030392 1.145469 34 1 0 -1.832992 0.414649 1.929538 35 1 0 -0.149585 -2.126571 -1.698744 36 1 0 -1.795158 -2.698612 -1.365870 37 1 0 -0.410402 -3.497936 -0.606849 38 1 0 -1.056856 1.213230 -1.356975 39 1 0 -2.821409 0.056135 -2.533930 40 1 0 -5.975928 -1.431704 0.973088 41 1 0 -5.224443 -0.316815 -3.103680 42 1 0 -3.499150 2.303555 2.295313 43 1 0 3.089950 -1.379112 3.194274 44 1 0 -2.689034 4.508809 -1.144090 45 1 0 5.108160 -0.995980 2.267382 46 1 0 3.089232 -0.058866 -1.398298 47 1 0 7.239661 -0.278127 1.289770 48 1 0 5.240041 0.660453 -2.396284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736609 4.677198 0.000000 4 O 4.623221 4.258279 6.295465 0.000000 5 N 5.099223 3.602092 6.180508 2.939982 0.000000 6 N 2.557090 5.302745 8.709154 3.123452 4.796121 7 N 5.967313 4.725419 6.518961 2.785996 1.353484 8 N 7.173827 4.964904 6.372720 4.795710 2.186438 9 N 9.345741 12.809119 15.783784 9.531818 11.050204 10 C 3.869029 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076584 6.358857 2.392051 3.842002 12 C 3.690749 2.945403 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912646 14 C 3.907780 4.086974 6.386137 2.814959 5.029791 15 C 1.746877 4.122673 7.829417 3.029067 4.310204 16 C 5.222988 1.354544 3.585071 3.732191 3.463642 17 C 6.261883 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229167 9.969031 4.402180 5.654802 19 C 6.521433 2.334567 2.343047 4.864206 4.500114 20 C 7.398971 4.104898 2.352476 4.138057 4.650954 21 C 5.973865 3.810622 6.091231 4.213092 1.340093 22 C 1.716314 5.984996 10.141169 5.146619 5.883796 23 C 7.483046 3.586151 1.342122 4.990891 4.980686 24 C 3.981809 7.608297 11.130764 5.192949 6.600584 25 C 7.102613 5.362088 6.591716 4.030132 2.090827 26 C 4.703768 8.694857 12.429723 6.560426 7.735939 27 C 4.972216 8.030471 11.074026 4.902463 6.657798 28 C 6.076777 9.967088 13.534389 7.478996 8.745868 29 C 6.288666 9.391225 12.295565 6.070289 7.804858 30 C 6.760814 10.282982 13.476596 7.271033 8.779383 31 C 8.190624 11.677183 14.741440 8.498590 10.016662 32 H 2.769234 2.321595 6.056531 3.303138 4.109183 33 H 3.306491 3.873904 7.430265 2.592346 2.073601 34 H 3.422998 2.290404 6.337533 3.353696 2.059857 35 H 4.374085 4.941998 6.946115 2.526158 5.194448 36 H 4.778490 3.909666 5.457775 3.101834 5.179754 37 H 3.805940 4.594049 7.069459 3.843603 5.940973 38 H 5.231932 4.596126 6.387194 0.976272 2.455631 39 H 6.478661 4.487161 4.492454 2.333644 3.858011 40 H 6.916767 2.572489 2.607778 5.834775 5.199831 41 H 8.356736 5.187732 2.591753 4.761154 5.447666 42 H 5.871835 3.444866 6.125493 4.887063 2.129260 43 H 2.452044 6.797005 11.099753 6.190841 6.710558 44 H 8.040166 6.362258 7.082376 4.626336 3.132084 45 H 4.433534 8.668758 12.662244 7.058673 7.992175 46 H 4.901229 7.412093 10.154359 3.969075 5.991515 47 H 6.775763 10.824194 14.525664 8.518815 9.656907 48 H 7.110880 9.867781 12.417636 6.219853 8.098796 6 7 8 9 10 6 N 0.000000 7 N 5.091643 0.000000 8 N 6.944892 2.249154 0.000000 9 N 7.609139 10.670742 12.634045 0.000000 10 C 3.222635 2.980632 4.501289 10.366692 0.000000 11 C 2.493145 4.460055 5.941006 10.043773 1.559572 12 C 3.562849 2.435466 3.608121 10.394792 1.545835 13 C 4.666819 3.413787 4.407111 11.812862 1.534895 14 C 3.026747 5.387648 7.028666 10.100176 2.552841 15 C 1.294509 4.904983 6.494612 8.864854 2.558650 16 C 5.506858 4.293175 4.675535 12.903337 2.568647 17 C 5.500783 3.694415 4.729798 12.216777 2.550086 18 C 1.380419 6.004554 7.746905 6.860199 4.439601 19 C 6.837156 5.211066 5.222628 14.203272 3.858652 20 C 6.833225 4.715172 5.267859 13.572745 3.841501 21 C 6.035750 2.196546 1.321442 12.223665 3.607124 22 C 2.310345 6.499841 7.948094 7.763299 4.817952 23 C 7.385057 5.360195 5.476444 14.483162 4.324182 24 C 2.458987 6.711158 8.584790 5.385873 5.546763 25 C 6.394642 1.319648 1.353654 11.696537 4.131094 26 C 3.742796 7.899343 9.661387 4.826413 6.834965 27 C 2.834356 6.492389 8.547447 4.827817 5.598372 28 C 4.877158 8.749861 10.577809 3.505767 7.930678 29 C 4.217642 7.498764 9.567303 3.506602 6.889033 30 C 5.070201 8.573621 10.537532 2.591244 7.957268 31 C 6.469863 9.704515 11.673053 1.157465 9.278279 32 H 3.325009 4.972104 6.096218 10.932760 2.140262 33 H 2.945168 2.741997 4.156926 9.416472 2.159467 34 H 4.039364 3.306868 3.916439 11.073434 2.190108 35 H 2.798513 5.294885 7.175594 9.317558 2.829825 36 H 4.063083 5.511914 6.989056 11.063100 2.770563 37 H 3.260653 6.391970 7.985932 10.147376 3.500255 38 H 3.785158 1.939522 4.073110 9.695208 1.941837 39 H 5.283150 3.548266 4.969631 11.525028 2.716205 40 H 7.563686 6.044641 5.772710 15.036518 4.718822 41 H 7.581047 5.292639 5.856687 13.993396 4.713444 42 H 6.381413 3.225870 2.149558 12.822448 4.015825 43 H 3.352698 7.361577 8.691933 7.729665 5.837566 44 H 7.104115 2.100440 2.149791 11.865644 4.966005 45 H 4.102060 8.321328 9.927717 5.627697 7.128962 46 H 2.454163 5.734635 7.876163 5.645877 4.812088 47 H 5.842126 9.705196 11.457051 3.487609 8.911062 48 H 4.846326 7.621315 9.751792 3.488861 7.211302 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904733 3.076677 0.000000 15 C 1.508127 2.907437 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823997 4.481734 17 C 3.571356 3.638557 1.393810 3.636548 4.924497 18 C 3.676961 4.442282 5.911481 4.281167 2.220129 19 C 4.429437 4.394267 2.446961 4.843560 5.816897 20 C 4.741256 4.799342 2.435528 4.689851 6.172158 21 C 4.906924 2.534533 3.630164 6.128954 5.435016 22 C 3.915956 4.588351 6.198475 4.752754 2.437039 23 C 5.062659 5.077192 2.789307 5.182708 6.521382 24 C 4.943722 5.557866 7.046794 5.336514 3.586237 25 C 5.647425 3.482280 4.228037 6.576758 6.158360 26 C 6.168890 6.702281 8.340927 6.600391 4.727595 27 C 5.221937 5.789573 7.053467 5.390273 4.121437 28 C 7.359262 7.823410 9.441743 7.676894 5.974097 29 C 6.582510 7.054450 8.321376 6.660320 5.505287 30 C 7.540191 7.980276 9.436505 7.705989 6.302365 31 C 8.919211 9.304519 10.739030 9.017158 7.717823 32 H 1.092570 2.819879 2.630464 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149141 2.583516 34 H 2.762397 1.088455 2.830490 4.234387 3.119106 35 H 2.165341 4.181704 3.547722 1.089622 2.745670 36 H 2.173325 4.243844 2.708319 1.091592 3.443731 37 H 2.164219 4.701729 4.016714 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779303 3.761198 39 H 3.766053 3.875919 2.128356 3.651257 4.959480 40 H 5.136659 5.075878 3.422148 5.617414 6.451569 41 H 5.627215 5.708555 3.420823 5.398486 7.033820 42 H 5.097128 2.872669 3.943449 6.407564 5.614291 43 H 4.949953 5.468410 7.200698 5.791721 3.496113 44 H 6.495969 4.465832 5.024075 7.292689 6.998827 45 H 6.352813 6.887950 8.610022 6.898627 4.855072 46 H 4.569970 5.179198 6.204778 4.639693 3.714097 47 H 8.297600 8.730599 10.426659 8.647359 6.869664 48 H 7.045086 7.476891 8.566682 6.994302 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633681 6.827460 0.000000 19 C 1.381747 2.781372 7.990709 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761353 4.310925 6.813569 4.518777 4.991501 22 C 6.653443 7.303326 1.365162 8.000739 8.563181 23 C 2.360142 2.382209 8.643342 1.383949 1.382910 24 C 7.908472 7.807560 1.474510 9.258994 9.174064 25 C 4.884940 4.335540 7.259138 5.552336 5.060310 26 C 9.119621 9.163924 2.508819 10.482835 10.526060 27 C 8.102164 7.584423 2.482817 9.406172 8.956630 28 C 10.312630 10.156698 3.777598 11.669490 11.532994 29 C 9.421263 8.751565 3.760970 10.708800 10.114362 30 C 10.451509 9.975824 4.268980 11.775837 11.350087 31 C 11.800728 11.197007 5.702742 13.111162 12.562364 32 H 2.730155 3.848698 4.308639 3.954460 4.809359 33 H 4.129681 4.489620 3.621831 5.458312 5.741268 34 H 2.886226 4.123274 4.772254 4.158201 5.112102 35 H 4.556625 3.852625 4.095676 5.578588 5.003839 36 H 3.369205 3.012600 5.347123 4.151976 3.854513 37 H 4.537847 4.636418 4.297600 5.499084 5.579852 38 H 4.018978 2.901428 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629632 3.863828 2.145742 40 H 2.150206 3.863669 8.635365 1.082354 3.406818 41 H 3.833552 2.163827 8.933095 3.395037 1.083093 42 H 3.700277 4.808471 7.077955 4.385781 5.369827 43 H 7.572989 8.342656 2.208949 8.908582 9.588879 44 H 5.769265 4.883569 7.970874 6.332172 5.513946 45 H 9.243957 9.555134 2.738250 10.607668 10.889882 46 H 7.337873 6.623284 2.669538 8.598758 7.985536 47 H 11.244592 11.187002 4.651642 12.609338 12.561428 48 H 9.757878 8.831079 4.627893 10.992465 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878575 0.000000 23 C 5.059428 8.842048 0.000000 24 C 7.796797 2.536421 9.799520 0.000000 25 C 2.090658 7.685057 5.603416 7.941533 0.000000 26 C 8.857991 3.024206 11.097965 1.399388 9.079893 27 C 7.926329 3.767807 9.757173 1.398642 7.711857 28 C 9.884265 4.405457 12.201773 2.419770 9.892980 29 C 9.055888 4.948760 10.991055 2.419813 8.649255 30 C 9.976801 5.208545 12.156853 2.794630 9.699838 31 C 11.201680 6.618673 13.431962 4.228409 10.773391 32 H 4.947233 4.215793 4.824623 5.691175 6.037789 33 H 3.195659 3.839065 6.118456 4.637709 3.873897 34 H 2.645965 4.605467 5.097892 6.031610 4.138474 35 H 6.406649 4.861293 5.736635 4.900064 6.528369 36 H 6.159585 5.777530 4.329372 6.398928 6.583056 37 H 7.008462 4.625872 5.935983 5.362763 7.594565 38 H 3.697150 5.684947 5.120544 5.623541 3.160191 39 H 4.698353 7.295142 3.367642 7.440021 4.283004 40 H 5.025345 8.494572 2.159903 9.968112 6.297069 41 H 5.777258 9.439754 2.140102 9.853664 5.528280 42 H 1.080585 6.936306 5.163088 8.177333 3.149565 43 H 7.617140 1.079287 9.813009 2.940812 8.493915 44 H 3.135119 8.509981 6.189976 8.513082 1.080679 45 H 9.031748 2.727616 11.339840 2.159958 9.481594 46 H 7.302202 4.030900 8.852342 2.142500 6.975120 47 H 10.748553 5.065561 13.191735 3.402125 10.819565 48 H 9.362446 5.889195 11.143587 3.402376 8.723436 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073276 7.518861 8.387847 33 H 5.731770 4.917549 6.823751 6.153489 7.008277 34 H 7.067695 6.470469 8.280211 7.775299 8.595801 35 H 6.224276 4.701995 7.166602 5.886463 7.024701 36 H 7.680926 6.375582 8.741102 7.614188 8.715080 37 H 6.504485 5.571649 7.605651 6.821284 7.746822 38 H 6.955625 5.255097 7.803165 6.327419 7.532574 39 H 8.826268 7.037806 9.711313 8.112415 9.396698 40 H 11.132476 10.224374 12.368119 11.554359 12.564761 41 H 11.230640 9.507909 12.165856 10.588792 11.876861 42 H 9.167913 8.470778 10.274650 9.655958 10.499747 43 H 2.913651 4.308255 4.247043 5.307075 5.284607 44 H 9.651638 8.132953 10.353577 8.948641 10.033837 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327213 3.265169 0.000000 34 H 9.959585 2.608909 1.777350 0.000000 35 H 8.271487 3.056879 4.254516 4.738786 0.000000 36 H 9.999310 2.498746 4.718841 4.533602 1.773681 37 H 9.061994 2.475384 4.855796 4.874972 1.772259 38 H 8.700227 4.038326 2.603665 3.470056 3.477674 39 H 10.548650 4.311487 4.531881 4.585635 3.549702 40 H 13.927002 4.477936 6.132911 4.635487 6.447309 41 H 13.026659 5.789056 6.596796 6.113122 5.568055 42 H 11.771122 4.910189 3.575957 2.545160 6.840913 43 H 6.623866 5.149573 4.681488 5.390037 5.915650 44 H 11.009748 6.969155 4.770591 5.190582 7.126339 45 H 4.580014 6.836084 5.939939 7.091093 6.682237 46 H 4.595034 5.574954 4.423268 5.960453 3.854298 47 H 2.673218 8.949861 7.714391 9.121528 8.182233 48 H 2.673265 8.047489 6.637693 8.294634 6.107548 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980915 4.814113 0.000000 39 H 3.163256 4.707230 2.416142 0.000000 40 H 4.955261 6.143337 6.051623 4.946092 0.000000 41 H 4.522492 6.287184 4.770828 2.497654 4.292754 42 H 6.428805 7.184721 4.526899 5.369527 4.672780 43 H 6.811775 5.584838 6.680577 8.355622 9.334162 44 H 7.266025 8.341988 3.683771 4.666421 7.111667 45 H 7.984691 6.706379 7.484918 9.329395 11.167903 46 H 5.552169 4.970013 4.337047 6.019848 9.470231 47 H 9.723124 8.513977 8.835248 10.768359 13.269620 48 H 7.863784 7.240289 6.405984 8.085241 11.896543 41 42 43 44 45 41 H 0.000000 42 H 6.244365 0.000000 43 H 10.484361 7.601738 0.000000 44 H 5.792662 4.165204 9.321249 0.000000 45 H 11.665001 9.218107 2.253683 10.135931 0.000000 46 H 8.490704 7.913948 4.778573 7.369982 4.288527 47 H 13.215816 11.090459 4.696744 11.287933 2.452414 48 H 10.533797 10.054070 6.327484 8.902138 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746818 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2998311323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000573 -0.000002998 -0.000001984 2 9 0.000000421 -0.000002167 -0.000000330 3 9 -0.000000091 0.000001314 0.000000377 4 8 -0.000000170 0.000001439 0.000000572 5 7 0.000000232 -0.000000989 0.000002874 6 7 -0.000000131 -0.000000478 -0.000001314 7 7 0.000000091 0.000000595 0.000003679 8 7 -0.000000022 -0.000001254 0.000005042 9 7 -0.000000295 0.000002150 -0.000000746 10 6 0.000000073 0.000000228 0.000000103 11 6 0.000000220 -0.000000558 -0.000001450 12 6 0.000000200 -0.000001206 0.000001397 13 6 0.000000035 0.000000418 0.000000244 14 6 -0.000000109 0.000000978 -0.000002659 15 6 0.000000414 -0.000000738 -0.000001724 16 6 0.000000028 -0.000000769 0.000000136 17 6 -0.000000587 0.000001894 0.000000241 18 6 0.000000245 -0.000001125 -0.000001606 19 6 0.000000035 -0.000000479 -0.000000049 20 6 -0.000000397 0.000002182 0.000000666 21 6 -0.000000126 -0.000001425 0.000003758 22 6 0.000000556 -0.000002570 -0.000001938 23 6 -0.000000345 0.000001017 0.000000226 24 6 0.000000152 -0.000000448 -0.000001341 25 6 -0.000000335 0.000000293 0.000005127 26 6 0.000000434 -0.000001171 -0.000001673 27 6 -0.000000093 0.000001136 -0.000001183 28 6 0.000000129 -0.000000537 -0.000001672 29 6 -0.000000179 0.000001661 -0.000000541 30 6 -0.000000003 0.000000949 -0.000001170 31 6 -0.000000721 0.000001551 -0.000000490 32 1 0.000000298 -0.000001242 -0.000001833 33 1 0.000000208 -0.000001367 0.000001302 34 1 0.000000373 -0.000002269 0.000000994 35 1 -0.000000294 0.000001920 -0.000002282 36 1 -0.000000214 0.000001473 -0.000002607 37 1 -0.000000027 0.000000670 -0.000003814 38 1 -0.000000393 0.000001482 0.000001687 39 1 -0.000000523 0.000002805 0.000000807 40 1 0.000000289 -0.000001378 -0.000000223 41 1 -0.000000650 0.000003327 0.000000886 42 1 0.000000386 -0.000002814 0.000003501 43 1 0.000000795 -0.000003573 -0.000002120 44 1 -0.000000405 0.000001156 0.000005869 45 1 0.000000517 -0.000002390 -0.000002084 46 1 -0.000000272 0.000001665 -0.000000619 47 1 0.000000254 -0.000001219 -0.000001738 48 1 -0.000000574 0.000002862 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000117 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= 3.55D-11 DEPred=-1.41D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00175 0.00311 0.00357 0.00644 Eigenvalues --- 0.00686 0.01019 0.01319 0.01539 0.01566 Eigenvalues --- 0.01842 0.01925 0.02065 0.02119 0.02142 Eigenvalues --- 0.02174 0.02185 0.02198 0.02213 0.02223 Eigenvalues --- 0.02235 0.02241 0.02265 0.02271 0.02288 Eigenvalues --- 0.02303 0.02308 0.02316 0.02354 0.02502 Eigenvalues --- 0.02531 0.02899 0.02942 0.03270 0.03927 Eigenvalues --- 0.04942 0.05115 0.05509 0.05607 0.05686 Eigenvalues --- 0.05883 0.05965 0.06727 0.07079 0.07442 Eigenvalues --- 0.07677 0.08318 0.08605 0.09389 0.12677 Eigenvalues --- 0.14697 0.15383 0.15618 0.15988 0.15999 Eigenvalues --- 0.16001 0.16002 0.16009 0.16012 0.16021 Eigenvalues --- 0.16069 0.16099 0.16160 0.16659 0.17382 Eigenvalues --- 0.18102 0.19363 0.20790 0.21985 0.22342 Eigenvalues --- 0.22824 0.23228 0.23233 0.24128 0.24194 Eigenvalues --- 0.24315 0.24642 0.24933 0.24982 0.25057 Eigenvalues --- 0.25338 0.25797 0.26248 0.26963 0.27436 Eigenvalues --- 0.28438 0.29548 0.29639 0.31230 0.31865 Eigenvalues --- 0.32296 0.32923 0.34054 0.34570 0.34695 Eigenvalues --- 0.34791 0.34802 0.34983 0.35127 0.35321 Eigenvalues --- 0.35513 0.35536 0.35618 0.35639 0.35673 Eigenvalues --- 0.35724 0.35729 0.35796 0.36169 0.36238 Eigenvalues --- 0.36469 0.40767 0.42252 0.42870 0.43291 Eigenvalues --- 0.43631 0.44111 0.45346 0.46315 0.46474 Eigenvalues --- 0.46960 0.47230 0.47785 0.48020 0.48191 Eigenvalues --- 0.48683 0.49396 0.50377 0.50914 0.52843 Eigenvalues --- 0.53618 0.54202 0.55882 0.56626 0.61930 Eigenvalues --- 0.64131 0.67458 1.30547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.10227708D-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: 0.27557 0.72443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74480 0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 0.00000 -0.00000 1.85476 A18 1.91779 -0.00000 -0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 -0.00000 0.00000 2.11015 A38 2.18982 -0.00000 -0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 0.00000 2.07790 A40 2.04407 0.00000 -0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 -0.00000 -0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 -0.00000 -0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A54 1.92802 0.00000 -0.00000 0.00000 -0.00000 1.92802 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3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 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 0.000026 0.000004 NO Predicted change in Energy=-5.143722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742102 2.564957 2 9 0 -3.544089 -1.096306 1.742072 3 9 0 -7.012073 -1.095453 -1.396283 4 8 0 -0.865235 0.259250 -1.277720 5 7 0 -2.115857 2.041382 0.697994 6 7 0 1.541439 -1.027596 0.241456 7 7 0 -1.825196 2.732956 -0.428576 8 7 0 -3.466544 3.760642 0.715334 9 7 0 8.631453 0.989107 -1.646295 10 6 0 -1.554564 -0.222019 -0.147400 11 6 0 -0.891112 -1.573634 0.259087 12 6 0 -1.418856 0.803648 1.001162 13 6 0 -3.034126 -0.459192 -0.479890 14 6 0 -0.807400 -2.533733 -0.931441 15 6 0 0.474800 -1.398876 0.874059 16 6 0 -3.958746 -0.882445 0.470415 17 6 0 -3.520406 -0.262425 -1.771215 18 6 0 2.647324 -0.984044 1.066489 19 6 0 -5.295155 -1.103955 0.198080 20 6 0 -4.854926 -0.471515 -2.097397 21 6 0 -3.096805 2.668758 1.361313 22 6 0 2.403779 -1.338324 2.362190 23 6 0 -5.719134 -0.888640 -1.101611 24 6 0 3.943458 -0.568811 0.499216 25 6 0 -2.662876 3.751176 -0.373889 26 6 0 5.124087 -0.627927 1.248154 27 6 0 4.002211 -0.102754 -0.818183 28 6 0 6.330484 -0.227879 0.702085 29 6 0 5.204153 0.298933 -1.375127 30 6 0 6.375549 0.238912 -0.615447 31 6 0 7.623699 0.653853 -1.186122 32 1 0 -1.536252 -2.013698 1.023186 33 1 0 -0.361582 1.030397 1.145483 34 1 0 -1.832998 0.414644 1.929547 35 1 0 -0.149583 -2.126556 -1.698747 36 1 0 -1.795154 -2.698601 -1.365874 37 1 0 -0.410397 -3.497926 -0.606858 38 1 0 -1.056857 1.213246 -1.356961 39 1 0 -2.821402 0.056150 -2.533928 40 1 0 -5.975928 -1.431713 0.973072 41 1 0 -5.224433 -0.316803 -3.103687 42 1 0 -3.499177 2.303531 2.295321 43 1 0 3.089953 -1.379107 3.194273 44 1 0 -2.689054 4.508816 -1.144060 45 1 0 5.108153 -0.995903 2.267406 46 1 0 3.089250 -0.058941 -1.398326 47 1 0 7.239655 -0.278067 1.289788 48 1 0 5.240061 0.660363 -2.396318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099217 3.602087 6.180506 2.939983 0.000000 6 N 2.557090 5.302751 8.709154 3.123452 4.796131 7 N 5.967307 4.725416 6.518961 2.785999 1.353484 8 N 7.173823 4.964892 6.372704 4.795709 2.186438 9 N 9.345741 12.809131 15.783783 9.531822 11.050234 10 C 3.869026 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690744 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086972 6.386133 2.814962 5.029791 15 C 1.746878 4.122678 7.829418 3.029064 4.310206 16 C 5.222991 1.354544 3.585071 3.732191 3.463639 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229174 9.969032 4.402178 5.654811 19 C 6.521437 2.334567 2.343047 4.864207 4.500110 20 C 7.398972 4.104898 2.352476 4.138057 4.650953 21 C 5.973861 3.810610 6.091218 4.213090 1.340094 22 C 1.716314 5.985002 10.141171 5.146614 5.883797 23 C 7.483049 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608305 11.130764 5.192949 6.600600 25 C 7.102608 5.362081 6.591708 4.030133 2.090827 26 C 4.703768 8.694861 12.429722 6.560419 7.735934 27 C 4.972217 8.030486 11.074028 4.902474 6.657843 28 C 6.076777 9.967093 13.534388 7.478991 8.745870 29 C 6.288667 9.391239 12.295566 6.070300 7.804904 30 C 6.760815 10.282992 13.476596 7.271037 8.779408 31 C 8.190625 11.677194 14.741439 8.498594 10.016690 32 H 2.769235 2.321597 6.056534 3.303138 4.109180 33 H 3.306485 3.873905 7.430265 2.592345 2.073601 34 H 3.422993 2.290404 6.337535 3.353696 2.059856 35 H 4.374088 4.941997 6.946109 2.526161 5.194450 36 H 4.778492 3.909662 5.457769 3.101838 5.179753 37 H 3.805945 4.594048 7.069455 3.843605 5.940973 38 H 5.231926 4.596125 6.387192 0.976272 2.455633 39 H 6.478658 4.487161 4.492454 2.333644 3.858012 40 H 6.916772 2.572489 2.607778 5.834775 5.199827 41 H 8.356736 5.187732 2.591753 4.761155 5.447666 42 H 5.871832 3.444851 6.125477 4.887060 2.129260 43 H 2.452044 6.797013 11.099756 6.190836 6.710560 44 H 8.040160 6.362252 7.082368 4.626337 3.132084 45 H 4.433534 8.668757 12.662243 7.058661 7.992151 46 H 4.901231 7.412113 10.154362 3.969098 5.991582 47 H 6.775763 10.824196 14.525662 8.518806 9.656898 48 H 7.110881 9.867799 12.417638 6.219871 8.098859 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944904 2.249154 0.000000 9 N 7.609139 10.670771 12.634090 0.000000 10 C 3.222639 2.980633 4.501285 10.366700 0.000000 11 C 2.493145 4.460057 5.941003 10.043773 1.559572 12 C 3.562858 2.435466 3.608121 10.394814 1.545835 13 C 4.666821 3.413788 4.407101 11.812866 1.534895 14 C 3.026744 5.387652 7.028661 10.100167 2.552841 15 C 1.294509 4.904984 6.494614 8.864854 2.558650 16 C 5.506862 4.293174 4.675522 12.903344 2.568647 17 C 5.500782 3.694418 4.729788 12.216776 2.550087 18 C 1.380419 6.004560 7.746918 6.860199 4.439603 19 C 6.837159 5.211065 5.222612 14.203276 3.858652 20 C 6.833224 4.715173 5.267847 13.572742 3.841501 21 C 6.035762 2.196546 1.321441 12.223706 3.607120 22 C 2.310345 6.499840 7.948099 7.763300 4.817951 23 C 7.385057 5.360195 5.476429 14.483162 4.324182 24 C 2.458987 6.711172 8.584812 5.385873 5.546767 25 C 6.394652 1.319648 1.353654 11.696577 4.131093 26 C 3.742798 7.899335 9.661386 4.826413 6.834962 27 C 2.834354 6.492435 8.547503 4.827817 5.598386 28 C 4.877159 8.749860 10.577818 3.505768 7.930677 29 C 4.217641 7.498812 9.567364 3.506602 6.889047 30 C 5.070201 8.573645 10.537569 2.591244 7.957274 31 C 6.469863 9.704543 11.673095 1.157465 9.278286 32 H 3.325009 4.972104 6.096212 10.932758 2.140262 33 H 2.945181 2.741995 4.156929 9.416497 2.159467 34 H 4.039373 3.306868 3.916439 11.073455 2.190108 35 H 2.798510 5.294891 7.175592 9.317548 2.829826 36 H 4.063081 5.511918 6.989048 11.063091 2.770563 37 H 3.260648 6.391973 7.985927 10.147362 3.500255 38 H 3.785162 1.939526 4.073110 9.695221 1.941837 39 H 5.283147 3.548270 4.969625 11.525025 2.716205 40 H 7.563689 6.044639 5.772694 15.036524 4.718822 41 H 7.581045 5.292642 5.856676 13.993390 4.713444 42 H 6.381425 3.225870 2.149558 12.822489 4.015820 43 H 3.352698 7.361575 8.691940 7.729668 5.837566 44 H 7.104125 2.100440 2.149791 11.865685 4.966004 45 H 4.102063 8.321300 9.927693 5.627697 7.128954 46 H 2.454159 5.734708 7.876243 5.645876 4.812111 47 H 5.842128 9.705182 11.457045 3.487609 8.911057 48 H 4.846324 7.621384 9.751875 3.488861 7.211321 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823994 4.481736 17 C 3.571356 3.638557 1.393810 3.636545 4.924497 18 C 3.676961 4.442289 5.911483 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843556 5.816899 20 C 4.741256 4.799342 2.435528 4.689847 6.172158 21 C 4.906921 2.534533 3.630155 6.128949 5.435018 22 C 3.915956 4.588352 6.198475 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182704 6.521383 24 C 4.943723 5.557878 7.046796 5.336511 3.586237 25 C 5.647425 3.482280 4.228032 6.576757 6.158361 26 C 6.168892 6.702277 8.340926 6.600399 4.727597 27 C 5.221935 5.789607 7.053476 5.390255 4.121436 28 C 7.359263 7.823412 9.441742 7.676898 5.974097 29 C 6.582509 7.054484 8.321385 6.660303 5.505286 30 C 7.540191 7.980295 9.436509 7.705982 6.302365 31 C 8.919211 9.304539 10.739034 9.017150 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149143 2.583519 34 H 2.762396 1.088455 2.830492 4.234387 3.119109 35 H 2.165341 4.181706 3.547718 1.089622 2.745670 36 H 2.173325 4.243844 2.708315 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779305 3.761197 39 H 3.766052 3.875919 2.128356 3.651255 4.959478 40 H 5.136660 5.075877 3.422148 5.617411 6.451572 41 H 5.627215 5.708556 3.420823 5.398482 7.033819 42 H 5.097123 2.872669 3.943438 6.407557 5.614294 43 H 4.949953 5.468411 7.200699 5.791721 3.496113 44 H 6.495969 4.465832 5.024072 7.292690 6.998829 45 H 6.352818 6.887932 8.610017 6.898645 4.855075 46 H 4.569966 5.179249 6.204793 4.639661 3.714095 47 H 8.297603 8.730592 10.426655 8.647369 6.869666 48 H 7.045083 7.476936 8.566695 6.994276 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827458 0.000000 19 C 1.381747 2.781372 7.990713 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761341 4.310917 6.813582 4.518763 4.991491 22 C 6.653447 7.303325 1.365162 8.000743 8.563181 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908477 7.807560 1.474510 9.258997 9.174063 25 C 4.884933 4.335536 7.259147 5.552327 5.060305 26 C 9.119622 9.163920 2.508819 10.482837 10.526057 27 C 8.102175 7.584427 2.482817 9.406180 8.956632 28 C 10.312632 10.156694 3.777598 11.669491 11.532990 29 C 9.421274 8.751568 3.760971 10.708808 10.114363 30 C 10.451515 9.975823 4.268980 11.775842 11.350086 31 C 11.800735 11.197007 5.702742 13.111167 12.562362 32 H 2.730158 3.848700 4.308639 3.954464 4.809362 33 H 4.129681 4.489620 3.621840 5.458312 5.741268 34 H 2.886228 4.123276 4.772261 4.158203 5.112104 35 H 4.556621 3.852620 4.095675 5.578583 5.003832 36 H 3.369199 3.012598 5.347122 4.151970 3.854509 37 H 4.537845 4.636415 4.297598 5.499081 5.579849 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635370 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700261 4.808461 7.077969 4.385763 5.369815 43 H 7.572994 8.342655 2.208949 8.908587 9.588879 44 H 5.769259 4.883566 7.970883 6.332164 5.513941 45 H 9.243955 9.555128 2.738251 10.607667 10.889878 46 H 7.337887 6.623292 2.669538 8.598768 7.985540 47 H 11.244591 11.186997 4.651642 12.609338 12.561423 48 H 9.757892 8.831085 4.627893 10.992474 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878581 0.000000 23 C 5.059416 8.842050 0.000000 24 C 7.796817 2.536422 9.799521 0.000000 25 C 2.090658 7.685058 5.603408 7.941551 0.000000 26 C 8.857991 3.024205 11.097964 1.399388 9.079887 27 C 7.926381 3.767809 9.757177 1.398642 7.711910 28 C 9.884274 4.405457 12.201772 2.419770 9.892983 29 C 9.055942 4.948762 10.991058 2.419813 8.649313 30 C 9.976834 5.208546 12.156853 2.794630 9.699869 31 C 11.201717 6.618674 13.431962 4.228409 10.773428 32 H 4.947226 4.215793 4.824626 5.691174 6.037786 33 H 3.195662 3.839067 6.118456 4.637725 3.873898 34 H 2.645965 4.605470 5.097894 6.031622 4.138473 35 H 6.406647 4.861294 5.736629 4.900061 6.528371 36 H 6.159577 5.777530 4.329366 6.398925 6.583054 37 H 7.008457 4.625874 5.935979 5.362757 7.594564 38 H 3.697150 5.684944 5.120542 5.623546 3.160192 39 H 4.698348 7.295138 3.367642 7.440018 4.283003 40 H 5.025330 8.494578 2.159903 9.968117 6.297059 41 H 5.777249 9.439753 2.140102 9.853661 5.528275 42 H 1.080585 6.936315 5.163072 8.177356 3.149565 43 H 7.617147 1.079287 9.813012 2.940813 8.493917 44 H 3.135119 8.509981 6.189969 8.513100 1.080679 45 H 9.031726 2.727613 11.339838 2.159958 9.481566 46 H 7.302275 4.030902 8.852348 2.142500 6.975199 47 H 10.748549 5.065560 13.191733 3.402125 10.819554 48 H 9.362519 5.889197 11.143591 3.402376 8.723517 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518859 8.387846 33 H 5.731766 4.917592 6.823753 6.153530 7.008299 34 H 7.067692 6.470501 8.280214 7.775330 8.595820 35 H 6.224283 4.701974 7.166606 5.886443 7.024693 36 H 7.680933 6.375565 8.741106 7.614171 8.715074 37 H 6.504496 5.571621 7.605657 6.821257 7.746811 38 H 6.955617 5.255122 7.803161 6.327444 7.532584 39 H 8.826262 7.037807 9.711307 8.112416 9.396695 40 H 11.132478 10.224382 12.368122 11.554367 12.564767 41 H 11.230636 9.507908 12.165851 10.588789 11.876857 42 H 9.167916 8.470828 10.274661 9.656012 10.499782 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651632 8.133007 10.353579 8.948700 10.033870 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327237 3.265167 0.000000 34 H 9.959605 2.608906 1.777350 0.000000 35 H 8.271479 3.056879 4.254520 4.738787 0.000000 36 H 9.999302 2.498746 4.718842 4.533600 1.773681 37 H 9.061981 2.475384 4.855799 4.874971 1.772259 38 H 8.700239 4.038326 2.603664 3.470056 3.477677 39 H 10.548647 4.311489 4.531880 4.585637 3.549697 40 H 13.927008 4.477939 6.132911 4.635488 6.447304 41 H 13.026654 5.789059 6.596796 6.113125 5.568049 42 H 11.771161 4.910180 3.575961 2.545160 6.840909 43 H 6.623868 5.149573 4.681490 5.390039 5.915650 44 H 11.009786 6.969153 4.770591 5.190582 7.126342 45 H 4.580014 6.836089 5.939916 7.091076 6.682255 46 H 4.595034 5.574950 4.423332 5.960498 3.854260 47 H 2.673218 8.949863 7.714384 9.121523 8.182243 48 H 2.673265 8.047486 6.637747 8.294675 6.107518 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814115 0.000000 39 H 3.163255 4.707228 2.416142 0.000000 40 H 4.955254 6.143334 6.051621 4.946092 0.000000 41 H 4.522489 6.287181 4.770827 2.497654 4.292754 42 H 6.428792 7.184713 4.526898 5.369520 4.672760 43 H 6.811775 5.584840 6.680573 8.355619 9.334169 44 H 7.266025 8.341989 3.683772 4.666421 7.111658 45 H 7.984708 6.706407 7.484900 9.329387 11.167904 46 H 5.552140 4.969966 4.337092 6.019854 9.470242 47 H 9.723133 8.513992 8.835237 10.768351 13.269622 48 H 7.863759 7.240249 6.406022 8.085245 11.896553 41 42 43 44 45 41 H 0.000000 42 H 6.244354 0.000000 43 H 10.484360 7.601748 0.000000 44 H 5.792658 4.165204 9.321250 0.000000 45 H 11.664997 9.218089 2.253676 10.135900 0.000000 46 H 8.490705 7.914017 4.778578 7.370064 4.288527 47 H 13.215809 11.090458 4.696741 11.287920 2.452413 48 H 10.533796 10.054141 6.327488 8.902224 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995188490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3335 1371. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000627 -0.000002965 -0.000002036 2 9 0.000000417 -0.000002159 -0.000000391 3 9 -0.000000258 0.000001307 0.000000349 4 8 -0.000000253 0.000001442 0.000000575 5 7 0.000000183 -0.000000862 0.000002735 6 7 0.000000061 -0.000000300 -0.000001410 7 7 -0.000000217 0.000000389 0.000003682 8 7 -0.000000046 -0.000000921 0.000005144 9 7 -0.000000357 0.000002189 -0.000000656 10 6 -0.000000068 0.000000123 0.000000181 11 6 0.000000155 -0.000000420 -0.000001489 12 6 0.000000154 -0.000001192 0.000001348 13 6 -0.000000107 0.000000378 0.000000278 14 6 -0.000000121 0.000000995 -0.000002628 15 6 0.000000216 -0.000000939 -0.000001608 16 6 0.000000180 -0.000000696 -0.000000092 17 6 -0.000000387 0.000001861 0.000000536 18 6 0.000000364 -0.000001134 -0.000001509 19 6 0.000000101 -0.000000457 0.000000009 20 6 -0.000000401 0.000002204 0.000000586 21 6 0.000000143 -0.000001689 0.000003847 22 6 0.000000551 -0.000002595 -0.000002019 23 6 -0.000000232 0.000001020 0.000000325 24 6 0.000000114 -0.000000460 -0.000001376 25 6 -0.000000135 0.000000180 0.000005002 26 6 0.000000281 -0.000001245 -0.000001723 27 6 -0.000000152 0.000001077 -0.000000936 28 6 0.000000158 -0.000000594 -0.000001530 29 6 -0.000000329 0.000001741 -0.000000669 30 6 -0.000000097 0.000000926 -0.000001034 31 6 -0.000000369 0.000001615 -0.000000743 32 1 0.000000300 -0.000001245 -0.000001867 33 1 0.000000202 -0.000001352 0.000001336 34 1 0.000000406 -0.000002284 0.000000980 35 1 -0.000000281 0.000001917 -0.000002303 36 1 -0.000000195 0.000001475 -0.000002600 37 1 -0.000000006 0.000000658 -0.000003813 38 1 -0.000000349 0.000001501 0.000001699 39 1 -0.000000554 0.000002771 0.000000776 40 1 0.000000264 -0.000001364 -0.000000235 41 1 -0.000000663 0.000003328 0.000000863 42 1 0.000000393 -0.000002784 0.000003536 43 1 0.000000751 -0.000003567 -0.000002150 44 1 -0.000000430 0.000001174 0.000005861 45 1 0.000000533 -0.000002435 -0.000002145 46 1 -0.000000285 0.000001702 -0.000000632 47 1 0.000000291 -0.000001237 -0.000001770 48 1 -0.000000551 0.000002924 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000022 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= -2.05D-11 DEPred=-5.14D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00135 0.00278 0.00306 0.00377 0.00549 Eigenvalues --- 0.00735 0.01019 0.01270 0.01533 0.01591 Eigenvalues --- 0.01847 0.01927 0.02054 0.02119 0.02144 Eigenvalues --- 0.02173 0.02184 0.02201 0.02216 0.02223 Eigenvalues --- 0.02234 0.02241 0.02262 0.02270 0.02291 Eigenvalues --- 0.02303 0.02307 0.02315 0.02352 0.02503 Eigenvalues --- 0.02535 0.02883 0.02991 0.03329 0.03909 Eigenvalues --- 0.04932 0.05026 0.05505 0.05587 0.05686 Eigenvalues --- 0.05849 0.05917 0.06682 0.06866 0.07413 Eigenvalues --- 0.07661 0.08146 0.08410 0.09415 0.12405 Eigenvalues --- 0.14491 0.15059 0.15652 0.15981 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16009 0.16014 Eigenvalues --- 0.16069 0.16101 0.16122 0.16676 0.17295 Eigenvalues --- 0.17947 0.19202 0.20410 0.21982 0.22373 Eigenvalues --- 0.22799 0.23125 0.23614 0.23945 0.24214 Eigenvalues --- 0.24384 0.24628 0.24896 0.24985 0.25022 Eigenvalues --- 0.25237 0.25831 0.26224 0.26863 0.27533 Eigenvalues --- 0.28161 0.29577 0.29772 0.30797 0.31952 Eigenvalues --- 0.32335 0.32621 0.33870 0.34570 0.34699 Eigenvalues --- 0.34806 0.34821 0.34939 0.35137 0.35297 Eigenvalues --- 0.35512 0.35550 0.35566 0.35629 0.35656 Eigenvalues --- 0.35709 0.35767 0.35799 0.36055 0.36220 Eigenvalues --- 0.36503 0.40608 0.42201 0.42386 0.42859 Eigenvalues --- 0.43353 0.44789 0.46035 0.46424 0.46650 Eigenvalues --- 0.47118 0.47407 0.47841 0.48115 0.48163 Eigenvalues --- 0.48942 0.49612 0.50005 0.51102 0.52307 Eigenvalues --- 0.53011 0.54283 0.55554 0.56634 0.61591 Eigenvalues --- 0.64349 0.66597 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.26368114D-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: 0.95209 0.04791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.767589D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742093 2.564961 2 9 0 -3.544093 -1.096305 1.742071 3 9 0 -7.012067 -1.095459 -1.396294 4 8 0 -0.865233 0.259256 -1.277714 5 7 0 -2.115864 2.041384 0.697999 6 7 0 1.541441 -1.027594 0.241458 7 7 0 -1.825200 2.732960 -0.428570 8 7 0 -3.466559 3.760638 0.715333 9 7 0 8.631456 0.989094 -1.646304 10 6 0 -1.554564 -0.222015 -0.147396 11 6 0 -0.891111 -1.573629 0.259092 12 6 0 -1.418860 0.803652 1.001167 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807399 -2.533730 -0.931435 15 6 0 0.474802 -1.398870 0.874063 16 6 0 -3.958746 -0.882445 0.470412 17 6 0 -3.520401 -0.262425 -1.771217 18 6 0 2.647326 -0.984041 1.066490 19 6 0 -5.295155 -1.103957 0.198074 20 6 0 -4.854920 -0.471517 -2.097403 21 6 0 -3.096818 2.668754 1.361313 22 6 0 2.403782 -1.338317 2.362192 23 6 0 -5.719130 -0.888644 -1.101619 24 6 0 3.943460 -0.568811 0.499215 25 6 0 -2.662885 3.751176 -0.373885 26 6 0 5.124091 -0.627935 1.248150 27 6 0 4.002212 -0.102751 -0.818183 28 6 0 6.330488 -0.227889 0.702079 29 6 0 5.204154 0.298933 -1.375129 30 6 0 6.375551 0.238905 -0.615452 31 6 0 7.623701 0.653843 -1.186129 32 1 0 -1.536251 -2.013693 1.023191 33 1 0 -0.361587 1.030403 1.145490 34 1 0 -1.833002 0.414646 1.929551 35 1 0 -0.149583 -2.126553 -1.698743 36 1 0 -1.795154 -2.698599 -1.365868 37 1 0 -0.410395 -3.497921 -0.606852 38 1 0 -1.056857 1.213251 -1.356955 39 1 0 -2.821396 0.056152 -2.533928 40 1 0 -5.975929 -1.431717 0.973064 41 1 0 -5.224424 -0.316806 -3.103694 42 1 0 -3.499192 2.303524 2.295319 43 1 0 3.089957 -1.379099 3.194274 44 1 0 -2.689063 4.508817 -1.144056 45 1 0 5.108158 -0.995915 2.267401 46 1 0 3.089249 -0.058932 -1.398324 47 1 0 7.239661 -0.278084 1.289779 48 1 0 5.240060 0.660367 -2.396319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623213 4.258279 6.295465 0.000000 5 N 5.099217 3.602085 6.180506 2.939983 0.000000 6 N 2.557090 5.302755 8.709152 3.123451 4.796137 7 N 5.967305 4.725415 6.518963 2.786000 1.353484 8 N 7.173824 4.964886 6.372698 4.795707 2.186438 9 N 9.345741 12.809136 15.783780 9.531822 11.050247 10 C 3.869026 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690744 2.945401 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086969 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029062 4.310208 16 C 5.222995 1.354544 3.585071 3.732191 3.463638 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229180 9.969032 4.402176 5.654818 19 C 6.521441 2.334567 2.343047 4.864207 4.500110 20 C 7.398974 4.104898 2.352476 4.138057 4.650953 21 C 5.973863 3.810604 6.091213 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146612 5.883801 23 C 7.483052 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608311 11.130763 5.192947 6.600609 25 C 7.102607 5.362077 6.591705 4.030132 2.090827 26 C 4.703768 8.694868 12.429722 6.560419 7.735947 27 C 4.972217 8.030490 11.074025 4.902473 6.657850 28 C 6.076777 9.967100 13.534387 7.478991 8.745884 29 C 6.288667 9.391244 12.295562 6.070299 7.804913 30 C 6.760815 10.282998 13.476594 7.271036 8.779420 31 C 8.190625 11.677200 14.741436 8.498594 10.016703 32 H 2.769235 2.321598 6.056536 3.303139 4.109178 33 H 3.306484 3.873905 7.430265 2.592343 2.073600 34 H 3.422994 2.290405 6.337538 3.353696 2.059856 35 H 4.374089 4.941994 6.946101 2.526163 5.194451 36 H 4.778493 3.909657 5.457762 3.101842 5.179752 37 H 3.805946 4.594047 7.069450 3.843607 5.940973 38 H 5.231924 4.596124 6.387192 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333644 3.858014 40 H 6.916778 2.572489 2.607779 5.834775 5.199826 41 H 8.356737 5.187732 2.591753 4.761155 5.447667 42 H 5.871835 3.444842 6.125470 4.887059 2.129260 43 H 2.452044 6.797020 11.099759 6.190833 6.710564 44 H 8.040159 6.362248 7.082365 4.626337 3.132084 45 H 4.433534 8.668765 12.662244 7.058661 7.992165 46 H 4.901231 7.412115 10.154358 3.969096 5.991585 47 H 6.775762 10.824204 14.525662 8.518806 9.656913 48 H 7.110881 9.867802 12.417633 6.219869 8.098866 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944910 2.249154 0.000000 9 N 7.609139 10.670783 12.634111 0.000000 10 C 3.222640 2.980634 4.501283 10.366702 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562864 2.435465 3.608121 10.394824 1.545835 13 C 4.666821 3.413789 4.407097 11.812867 1.534895 14 C 3.026743 5.387654 7.028658 10.100164 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506863 4.293174 4.675516 12.903346 2.568647 17 C 5.500780 3.694420 4.729784 12.216773 2.550087 18 C 1.380420 6.004564 7.746927 6.860199 4.439604 19 C 6.837159 5.211065 5.222605 14.203277 3.858652 20 C 6.833222 4.715176 5.267842 13.572738 3.841501 21 C 6.035769 2.196546 1.321441 12.223724 3.607118 22 C 2.310345 6.499841 7.948105 7.763299 4.817952 23 C 7.385056 5.360196 5.476423 14.483160 4.324182 24 C 2.458987 6.711179 8.584825 5.385873 5.546768 25 C 6.394658 1.319648 1.353654 11.696593 4.131092 26 C 3.742798 7.899345 9.661404 4.826412 6.834965 27 C 2.834355 6.492441 8.547513 4.827817 5.598387 28 C 4.877159 8.749871 10.577838 3.505768 7.930680 29 C 4.217641 7.498819 9.567377 3.506602 6.889048 30 C 5.070201 8.573655 10.537586 2.591244 7.957277 31 C 6.469863 9.704554 11.673115 1.157465 9.278289 32 H 3.325009 4.972103 6.096208 10.932758 2.140262 33 H 2.945189 2.741993 4.156930 9.416509 2.159467 34 H 4.039379 3.306868 3.916439 11.073465 2.190109 35 H 2.798509 5.294893 7.175591 9.317546 2.829825 36 H 4.063080 5.511920 6.989043 11.063088 2.770564 37 H 3.260645 6.391975 7.985925 10.147356 3.500255 38 H 3.785163 1.939527 4.073109 9.695225 1.941838 39 H 5.283144 3.548273 4.969622 11.525020 2.716205 40 H 7.563690 6.044639 5.772686 15.036526 4.718822 41 H 7.581041 5.292645 5.856672 13.993383 4.713444 42 H 6.381432 3.225870 2.149558 12.822510 4.015817 43 H 3.352698 7.361576 8.691947 7.729667 5.837566 44 H 7.104130 2.100440 2.149791 11.865701 4.966004 45 H 4.102063 8.321311 9.927712 5.627697 7.128957 46 H 2.454160 5.734710 7.876248 5.645876 4.812111 47 H 5.842128 9.705195 11.457068 3.487609 8.911061 48 H 4.846325 7.621390 9.751886 3.488861 7.211322 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442295 5.911484 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816901 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630151 6.128946 5.435021 22 C 3.915957 4.588356 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521383 24 C 4.943722 5.557886 7.046797 5.336509 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168891 6.702287 8.340927 6.600395 4.727596 27 C 5.221935 5.789614 7.053476 5.390254 4.121437 28 C 7.359262 7.823422 9.441744 7.676894 5.974097 29 C 6.582509 7.054492 8.321384 6.660302 5.505286 30 C 7.540191 7.980304 9.436509 7.705980 6.302365 31 C 8.919210 9.304549 10.739034 9.017147 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119111 35 H 2.165341 4.181707 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761196 39 H 3.766051 3.875920 2.128356 3.651253 4.959476 40 H 5.136660 5.075878 3.422148 5.617406 6.451574 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097120 2.872669 3.943433 6.407552 5.614296 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024070 7.292691 6.998829 45 H 6.352817 6.887943 8.610020 6.898641 4.855075 46 H 4.569967 5.179253 6.204791 4.639663 3.714096 47 H 8.297602 8.730604 10.426658 8.647364 6.869665 48 H 7.045083 7.476942 8.566693 6.994276 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310914 6.813592 4.518757 4.991487 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807557 1.474510 9.258999 9.174060 25 C 4.884930 4.335535 7.259153 5.552324 5.060303 26 C 9.119626 9.163919 2.508819 10.482840 10.526055 27 C 8.102176 7.584423 2.482817 9.406180 8.956627 28 C 10.312636 10.156693 3.777598 11.669494 11.532988 29 C 9.421275 8.751564 3.760970 10.708807 10.114358 30 C 10.451518 9.975820 4.268980 11.775843 11.350082 31 C 11.800737 11.197003 5.702742 13.111168 12.562358 32 H 2.730159 3.848702 4.308639 3.954465 4.809363 33 H 4.129682 4.489620 3.621848 5.458313 5.741268 34 H 2.886229 4.123278 4.772268 4.158205 5.112106 35 H 4.556617 3.852614 4.095674 5.578577 5.003825 36 H 3.369194 3.012595 5.347121 4.151963 3.854504 37 H 4.537842 4.636413 4.297595 5.499077 5.579845 38 H 4.018977 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700253 4.808457 7.077980 4.385755 5.369810 43 H 7.572998 8.342655 2.208949 8.908592 9.588880 44 H 5.769255 4.883565 7.970888 6.332161 5.513940 45 H 9.243960 9.555128 2.738251 10.607672 10.889877 46 H 7.337887 6.623287 2.669538 8.598767 7.985534 47 H 11.244596 11.186996 4.651642 12.609341 12.561421 48 H 9.757892 8.831080 4.627893 10.992473 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059411 8.842052 0.000000 24 C 7.796830 2.536421 9.799521 0.000000 25 C 2.090657 7.685062 5.603406 7.941561 0.000000 26 C 8.858008 3.024205 11.097965 1.399388 9.079901 27 C 7.926391 3.767809 9.757175 1.398642 7.711918 28 C 9.884293 4.405457 12.201772 2.419770 9.892999 29 C 9.055955 4.948762 10.991055 2.419813 8.649323 30 C 9.976851 5.208546 12.156852 2.794630 9.699883 31 C 11.201735 6.618674 13.431960 4.228409 10.773443 32 H 4.947222 4.215793 4.824628 5.691174 6.037784 33 H 3.195664 3.839070 6.118456 4.637735 3.873897 34 H 2.645965 4.605474 5.097896 6.031631 4.138473 35 H 6.406646 4.861294 5.736622 4.900059 6.528371 36 H 6.159572 5.777530 4.329360 6.398923 6.583053 37 H 7.008454 4.625873 5.935975 5.362753 7.594564 38 H 3.697149 5.684943 5.120542 5.623547 3.160192 39 H 4.698346 7.295136 3.367642 7.440014 4.283003 40 H 5.025324 8.494583 2.159903 9.968120 6.297056 41 H 5.777246 9.439752 2.140102 9.853657 5.528274 42 H 1.080585 6.936323 5.163066 8.177370 3.149565 43 H 7.617155 1.079287 9.813015 2.940813 8.493920 44 H 3.135119 8.509984 6.189967 8.513108 1.080679 45 H 9.031745 2.727614 11.339840 2.159958 9.481581 46 H 7.302280 4.030902 8.852344 2.142500 6.975202 47 H 10.748571 5.065560 13.191733 3.402125 10.819572 48 H 9.362530 5.889197 11.143587 3.402376 8.723525 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518859 8.387846 33 H 5.731778 4.917600 6.823766 6.153539 7.008311 34 H 7.067703 6.470507 8.280225 7.775338 8.595829 35 H 6.224280 4.701974 7.166603 5.886443 7.024691 36 H 7.680930 6.375565 8.741102 7.614171 8.715072 37 H 6.504489 5.571619 7.605650 6.821255 7.746806 38 H 6.955620 5.255123 7.803165 6.327446 7.532587 39 H 8.826258 7.037802 9.711303 8.112411 9.396690 40 H 11.132483 10.224383 12.368126 11.554368 12.564769 41 H 11.230632 9.507901 12.165846 10.588783 11.876851 42 H 9.167935 8.470839 10.274682 9.656025 10.499800 43 H 2.913649 4.308258 4.247042 5.307077 5.284608 44 H 9.651645 8.133014 10.353594 8.948710 10.033883 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327249 3.265166 0.000000 34 H 9.959614 2.608904 1.777350 0.000000 35 H 8.271476 3.056879 4.254524 4.738788 0.000000 36 H 9.999300 2.498745 4.718843 4.533598 1.773681 37 H 9.061976 2.475384 4.855801 4.874971 1.772259 38 H 8.700242 4.038326 2.603663 3.470057 3.477679 39 H 10.548642 4.311490 4.531880 4.585639 3.549692 40 H 13.927010 4.477940 6.132911 4.635490 6.447298 41 H 13.026647 5.789061 6.596796 6.113127 5.568041 42 H 11.771181 4.910174 3.575963 2.545159 6.840906 43 H 6.623868 5.149574 4.681492 5.390044 5.915650 44 H 11.009801 6.969151 4.770590 5.190582 7.126344 45 H 4.580014 6.836088 5.939929 7.091088 6.682251 46 H 4.595033 5.574951 4.423337 5.960502 3.854263 47 H 2.673218 8.949862 7.714397 9.121535 8.182239 48 H 2.673265 8.047486 6.637754 8.294682 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163256 4.707227 2.416142 0.000000 40 H 4.955247 6.143330 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770827 2.497654 4.292754 42 H 6.428784 7.184709 4.526898 5.369517 4.672752 43 H 6.811775 5.584839 6.680571 8.355617 9.334175 44 H 7.266025 8.341989 3.683773 4.666421 7.111654 45 H 7.984703 6.706399 7.484903 9.329385 11.167910 46 H 5.552143 4.969968 4.337091 6.019847 9.470241 47 H 9.723129 8.513983 8.835241 10.768347 13.269627 48 H 7.863760 7.240248 6.406022 8.085239 11.896553 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484359 7.601758 0.000000 44 H 5.792657 4.165204 9.321252 0.000000 45 H 11.664994 9.218110 2.253677 10.135915 0.000000 46 H 8.490698 7.914023 4.778577 7.370066 4.288527 47 H 13.215805 11.090482 4.696742 11.287938 2.452413 48 H 10.533787 10.054152 6.327487 8.902232 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993571061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000635 -0.000002915 -0.000002136 2 9 0.000000425 -0.000002152 -0.000000393 3 9 -0.000000333 0.000001318 0.000000363 4 8 -0.000000269 0.000001404 0.000000550 5 7 0.000000054 -0.000000841 0.000002795 6 7 0.000000171 -0.000000157 -0.000001478 7 7 -0.000000356 0.000000289 0.000003672 8 7 -0.000000002 -0.000000810 0.000005207 9 7 -0.000000342 0.000002227 -0.000000643 10 6 -0.000000122 0.000000052 0.000000275 11 6 0.000000075 -0.000000293 -0.000001519 12 6 0.000000159 -0.000001180 0.000001300 13 6 -0.000000185 0.000000377 0.000000169 14 6 -0.000000102 0.000000975 -0.000002653 15 6 0.000000122 -0.000001125 -0.000001490 16 6 0.000000187 -0.000000677 -0.000000180 17 6 -0.000000275 0.000001858 0.000000722 18 6 0.000000315 -0.000001146 -0.000001473 19 6 0.000000145 -0.000000443 0.000000051 20 6 -0.000000444 0.000002206 0.000000581 21 6 0.000000361 -0.000001876 0.000003893 22 6 0.000000572 -0.000002660 -0.000001956 23 6 -0.000000162 0.000001024 0.000000333 24 6 0.000000115 -0.000000445 -0.000001416 25 6 -0.000000108 0.000000230 0.000004886 26 6 0.000000323 -0.000001240 -0.000001732 27 6 -0.000000170 0.000001055 -0.000000921 28 6 0.000000128 -0.000000534 -0.000001545 29 6 -0.000000239 0.000001708 -0.000000630 30 6 -0.000000062 0.000000964 -0.000001062 31 6 -0.000000450 0.000001554 -0.000000730 32 1 0.000000330 -0.000001244 -0.000001878 33 1 0.000000203 -0.000001356 0.000001368 34 1 0.000000412 -0.000002305 0.000000946 35 1 -0.000000282 0.000001920 -0.000002297 36 1 -0.000000169 0.000001479 -0.000002590 37 1 -0.000000000 0.000000649 -0.000003811 38 1 -0.000000328 0.000001518 0.000001711 39 1 -0.000000556 0.000002759 0.000000774 40 1 0.000000253 -0.000001362 -0.000000249 41 1 -0.000000680 0.000003335 0.000000850 42 1 0.000000395 -0.000002738 0.000003511 43 1 0.000000737 -0.000003559 -0.000002175 44 1 -0.000000435 0.000001206 0.000005832 45 1 0.000000518 -0.000002401 -0.000002127 46 1 -0.000000295 0.000001653 -0.000000651 47 1 0.000000276 -0.000001189 -0.000001767 48 1 -0.000000547 0.000002886 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001590 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 0.000000076 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 Trust test= 0.00D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00280 0.00334 0.00385 0.00561 Eigenvalues --- 0.00727 0.01019 0.01322 0.01537 0.01566 Eigenvalues --- 0.01849 0.01935 0.02053 0.02119 0.02146 Eigenvalues --- 0.02173 0.02185 0.02204 0.02218 0.02223 Eigenvalues --- 0.02235 0.02239 0.02263 0.02270 0.02287 Eigenvalues --- 0.02303 0.02310 0.02315 0.02354 0.02513 Eigenvalues --- 0.02535 0.02899 0.02950 0.03566 0.03943 Eigenvalues --- 0.04970 0.05042 0.05507 0.05596 0.05679 Eigenvalues --- 0.05859 0.05927 0.06644 0.06825 0.07446 Eigenvalues --- 0.07709 0.08281 0.08435 0.09395 0.12570 Eigenvalues --- 0.14481 0.15038 0.15468 0.15980 0.15998 Eigenvalues --- 0.16000 0.16002 0.16009 0.16011 0.16017 Eigenvalues --- 0.16048 0.16097 0.16130 0.16653 0.17229 Eigenvalues --- 0.18180 0.19173 0.20714 0.21969 0.22402 Eigenvalues --- 0.22769 0.23137 0.23390 0.24051 0.24236 Eigenvalues --- 0.24384 0.24613 0.24867 0.25013 0.25074 Eigenvalues --- 0.25135 0.25833 0.26286 0.26784 0.27422 Eigenvalues --- 0.28380 0.29592 0.29774 0.31049 0.31760 Eigenvalues --- 0.32336 0.32581 0.34077 0.34570 0.34695 Eigenvalues --- 0.34780 0.34808 0.34978 0.35136 0.35241 Eigenvalues --- 0.35513 0.35545 0.35622 0.35637 0.35650 Eigenvalues --- 0.35703 0.35743 0.35796 0.36116 0.36215 Eigenvalues --- 0.36429 0.40796 0.42222 0.42768 0.42907 Eigenvalues --- 0.43352 0.44313 0.45404 0.46250 0.46410 Eigenvalues --- 0.46963 0.47240 0.47766 0.47976 0.48167 Eigenvalues --- 0.48807 0.49462 0.49676 0.51046 0.52582 Eigenvalues --- 0.53104 0.54108 0.55504 0.56570 0.61931 Eigenvalues --- 0.64406 0.66842 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.18365694D-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= 1.18188677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04579 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27429 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79614 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05900 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12213 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00001 0.00001 3.12129 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00001 0.00001 3.13170 D5 -2.81383 0.00000 0.00000 -0.00001 -0.00001 -2.81384 D6 -0.73248 -0.00000 0.00000 -0.00001 -0.00001 -0.73249 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38823 D8 3.11539 0.00000 0.00000 0.00001 0.00001 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00001 0.00001 -0.97964 D11 1.10998 0.00000 0.00000 0.00001 0.00001 1.10999 D12 -3.11383 0.00000 0.00000 0.00001 0.00001 -3.11382 D13 2.12969 0.00000 0.00000 0.00002 0.00002 2.12970 D14 -2.06386 0.00000 0.00000 0.00001 0.00001 -2.06385 D15 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D16 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11645 -0.00000 0.00000 -0.00001 -0.00001 -3.11646 D19 0.03061 -0.00000 0.00000 -0.00001 -0.00001 0.03061 D20 -0.00667 -0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 -0.00000 0.00000 -0.00001 -0.00001 -3.11998 D22 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 0.00000 0.00000 -0.00001 -0.00001 -3.13383 D24 0.00461 0.00000 0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 0.00000 0.00000 0.00000 0.00000 0.00664 D27 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 -0.00000 0.00000 0.00001 0.00001 -0.91215 D31 1.25637 0.00000 0.00000 0.00001 0.00001 1.25637 D32 -2.97869 -0.00000 0.00000 0.00001 0.00001 -2.97869 D33 -2.98154 0.00000 0.00000 0.00001 0.00001 -2.98153 D34 -0.81302 0.00000 0.00000 0.00001 0.00001 -0.81301 D35 1.23510 0.00000 0.00000 0.00001 0.00001 1.23511 D36 1.18126 0.00000 0.00000 0.00000 0.00000 1.18126 D37 -2.93341 0.00000 0.00000 0.00001 0.00001 -2.93340 D38 -0.88528 0.00000 0.00000 0.00000 0.00000 -0.88528 D39 1.16857 -0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 0.00000 0.00000 0.00000 0.00000 -0.91750 D41 -3.01943 0.00000 0.00000 0.00000 0.00000 -3.01942 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 -0.00000 -0.00000 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14137 0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 -0.00000 -0.98713 D53 2.15926 0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 -0.00001 -0.00001 1.12533 D55 -0.97769 -0.00000 0.00000 -0.00001 -0.00001 -0.97771 D56 -3.06678 -0.00000 0.00000 -0.00001 -0.00001 -3.06680 D57 -1.07384 0.00000 0.00000 -0.00001 -0.00001 -1.07385 D58 3.10631 0.00000 0.00000 -0.00001 -0.00001 3.10630 D59 1.01722 0.00000 0.00000 -0.00001 -0.00001 1.01721 D60 -3.11874 0.00000 0.00000 -0.00001 -0.00001 -3.11875 D61 1.06141 0.00000 0.00000 -0.00001 -0.00001 1.06139 D62 -1.02768 0.00000 0.00000 -0.00001 -0.00001 -1.02770 D63 1.94440 -0.00000 0.00000 -0.00003 -0.00003 1.94437 D64 -1.22740 0.00000 0.00000 -0.00002 -0.00002 -1.22742 D65 -2.15641 -0.00000 0.00000 -0.00003 -0.00003 -2.15644 D66 0.95497 0.00000 0.00000 -0.00002 -0.00002 0.95495 D67 -0.09380 -0.00000 0.00000 -0.00003 -0.00003 -0.09383 D68 3.01759 0.00000 0.00000 -0.00002 -0.00002 3.01757 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13664 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 0.00000 -0.00001 -0.00001 -3.13378 D87 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03202 -0.00000 0.00000 -0.00012 -0.00012 -3.03213 D90 0.11026 -0.00000 0.00000 -0.00012 -0.00012 0.11015 D91 0.11479 -0.00000 0.00000 -0.00012 -0.00012 0.11467 D92 -3.02612 -0.00000 0.00000 -0.00012 -0.00012 -3.02624 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D102 0.01305 0.00000 0.00000 -0.00001 -0.00001 0.01304 D103 0.00507 0.00000 0.00000 -0.00001 -0.00001 0.00506 D104 -3.12922 -0.00000 0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 -0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00287 D107 -0.00399 -0.00000 0.00000 0.00001 0.00001 -0.00398 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D112 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.688921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747996 -1.742080 2.564943 2 9 0 -3.544087 -1.096339 1.742058 3 9 0 -7.012071 -1.095451 -1.396298 4 8 0 -0.865242 0.259282 -1.277711 5 7 0 -2.115872 2.041377 0.698030 6 7 0 1.541445 -1.027595 0.241440 7 7 0 -1.825228 2.732965 -0.428535 8 7 0 -3.466564 3.760633 0.715408 9 7 0 8.631482 0.989039 -1.646303 10 6 0 -1.554568 -0.222009 -0.147399 11 6 0 -0.891107 -1.573627 0.259062 12 6 0 -1.418862 0.803642 1.001178 13 6 0 -3.034127 -0.459184 -0.479893 14 6 0 -0.807389 -2.533703 -0.931483 15 6 0 0.474803 -1.398870 0.874038 16 6 0 -3.958744 -0.882458 0.470403 17 6 0 -3.520408 -0.262399 -1.771215 18 6 0 2.647325 -0.984035 1.066482 19 6 0 -5.295154 -1.103971 0.198066 20 6 0 -4.854927 -0.471491 -2.097401 21 6 0 -3.096814 2.668741 1.361368 22 6 0 2.403769 -1.338304 2.362183 23 6 0 -5.719134 -0.888637 -1.101621 24 6 0 3.943463 -0.568812 0.499211 25 6 0 -2.662909 3.751182 -0.373826 26 6 0 5.124067 -0.627797 1.248198 27 6 0 4.002247 -0.102899 -0.818236 28 6 0 6.330470 -0.227766 0.702127 29 6 0 5.204195 0.298770 -1.375183 30 6 0 6.375566 0.238877 -0.615455 31 6 0 7.623721 0.653799 -1.186133 32 1 0 -1.536245 -2.013710 1.023152 33 1 0 -0.361588 1.030394 1.145497 34 1 0 -1.832997 0.414624 1.929560 35 1 0 -0.149586 -2.126503 -1.698789 36 1 0 -1.795145 -2.698581 -1.365911 37 1 0 -0.410366 -3.497895 -0.606921 38 1 0 -1.056881 1.213275 -1.356943 39 1 0 -2.821408 0.056193 -2.533925 40 1 0 -5.975924 -1.431745 0.973053 41 1 0 -5.224433 -0.316764 -3.103688 42 1 0 -3.499172 2.303499 2.295376 43 1 0 3.089936 -1.379087 3.194271 44 1 0 -2.689100 4.508833 -1.143986 45 1 0 5.108113 -0.995650 2.267495 46 1 0 3.089305 -0.059182 -1.398417 47 1 0 7.239621 -0.277852 1.289870 48 1 0 5.240125 0.660088 -2.396413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417703 0.000000 3 F 8.736601 4.677199 0.000000 4 O 4.623200 4.258277 6.295464 0.000000 5 N 5.099181 3.602091 6.180507 2.939981 0.000000 6 N 2.557091 5.302756 8.709158 3.123463 4.796147 7 N 5.967279 4.725412 6.518947 2.785997 1.353483 8 N 7.173783 4.964897 6.372713 4.795713 2.186439 9 N 9.345745 12.809148 15.783800 9.531850 11.050290 10 C 3.869007 2.879703 5.666303 1.408693 2.480469 11 C 2.834100 3.076586 6.358857 2.392048 3.842004 12 C 3.690709 2.945405 6.374828 2.407522 1.452484 13 C 5.022082 2.367085 4.131425 2.420076 2.912644 14 C 3.907798 4.086973 6.386133 2.814957 5.029791 15 C 1.746879 4.122676 7.829417 3.029061 4.310205 16 C 5.222974 1.354545 3.585072 3.732188 3.463640 17 C 6.261868 3.610970 3.609190 2.750564 3.657496 18 C 2.535245 6.229174 9.969034 4.402182 5.654814 19 C 6.521423 2.334567 2.343048 4.864205 4.500112 20 C 7.398959 4.104897 2.352476 4.138055 4.650952 21 C 5.973818 3.810618 6.091232 4.213092 1.340093 22 C 1.716313 5.984989 10.141163 5.146605 5.883774 23 C 7.483036 3.586150 1.342123 4.990890 4.980685 24 C 3.981810 7.608309 11.130770 5.192961 6.600618 25 C 7.102575 5.362080 6.591701 4.030135 2.090828 26 C 4.703769 8.694845 12.429719 6.560408 7.735883 27 C 4.972219 8.030517 11.074048 4.902525 6.657955 28 C 6.076779 9.967084 13.534388 7.478987 8.745840 29 C 6.288670 9.391271 12.295587 6.070348 7.805015 30 C 6.760818 10.283005 13.476608 7.271059 8.779451 31 C 8.190628 11.677210 14.741453 8.498619 10.016741 32 H 2.769235 2.321599 6.056534 3.303136 4.109185 33 H 3.306451 3.873910 7.430266 2.592339 2.073601 34 H 3.422953 2.290415 6.337544 3.353695 2.059857 35 H 4.374111 4.941994 6.946098 2.526151 5.194443 36 H 4.778501 3.909661 5.457772 3.101846 5.179760 37 H 3.805970 4.594059 7.069467 3.843598 5.940974 38 H 5.231911 4.596120 6.387179 0.976271 2.455632 39 H 6.478648 4.487162 4.492453 2.333646 3.858013 40 H 6.916756 2.572487 2.607781 5.834773 5.199828 41 H 8.356723 5.187731 2.591753 4.761152 5.447664 42 H 5.871781 3.444863 6.125503 4.887061 2.129258 43 H 2.452040 6.796995 11.099744 6.190825 6.710531 44 H 8.040131 6.362249 7.082354 4.626341 3.132085 45 H 4.433537 8.668725 12.662235 7.058634 7.992040 46 H 4.901234 7.412164 10.154391 3.969186 5.991770 47 H 6.775763 10.824175 14.525656 8.518790 9.656828 48 H 7.110884 9.867845 12.417667 6.219939 8.099026 6 7 8 9 10 6 N 0.000000 7 N 5.091676 0.000000 8 N 6.944921 2.249153 0.000000 9 N 7.609140 10.670849 12.634165 0.000000 10 C 3.222648 2.980631 4.501289 10.366724 0.000000 11 C 2.493145 4.460056 5.941007 10.043773 1.559571 12 C 3.562871 2.435467 3.608122 10.394852 1.545835 13 C 4.666827 3.413779 4.407108 11.812887 1.534894 14 C 3.026737 5.387647 7.028665 10.100147 2.552840 15 C 1.294508 4.904987 6.494614 8.864854 2.558648 16 C 5.506866 4.293165 4.675529 12.903362 2.568645 17 C 5.500788 3.694405 4.729797 12.216797 2.550085 18 C 1.380421 6.004573 7.746920 6.860201 4.439606 19 C 6.837164 5.211054 5.222620 14.203294 3.858651 20 C 6.833228 4.715158 5.267857 13.572761 3.841499 21 C 6.035775 2.196544 1.321442 12.223764 3.607123 22 C 2.310344 6.499827 7.948071 7.763304 4.817940 23 C 7.385061 5.360181 5.476438 14.483180 4.324181 24 C 2.458987 6.711203 8.584832 5.385875 5.546776 25 C 6.394674 1.319647 1.353654 11.696661 4.131094 26 C 3.742804 7.899295 9.661322 4.826412 6.834949 27 C 2.834347 6.492570 8.547636 4.827819 5.598429 28 C 4.877163 8.749842 10.577777 3.505766 7.930672 29 C 4.217636 7.498949 9.567503 3.506604 6.889088 30 C 5.070201 8.573706 10.537622 2.591245 7.957293 31 C 6.469863 9.704613 11.673161 1.157465 9.278308 32 H 3.325008 4.972105 6.096219 10.932757 2.140262 33 H 2.945195 2.742000 4.156929 9.416537 2.159466 34 H 4.039382 3.306868 3.916438 11.073485 2.190111 35 H 2.798513 5.294879 7.175588 9.317537 2.829820 36 H 4.063078 5.511920 6.989061 11.063078 2.770570 37 H 3.260623 6.391969 7.985933 10.147309 3.500255 38 H 3.785185 1.939525 4.073113 9.695276 1.941836 39 H 5.283156 3.548259 4.969634 11.525049 2.716208 40 H 7.563692 6.044628 5.772700 15.036539 4.718820 41 H 7.581047 5.292625 5.856685 13.993408 4.713442 42 H 6.381431 3.225867 2.149559 12.822534 4.015822 43 H 3.352697 7.361558 8.691904 7.729677 5.837552 44 H 7.104151 2.100441 2.149790 11.865784 4.966006 45 H 4.102077 8.321199 9.927552 5.627694 7.128923 46 H 2.454145 5.734927 7.876463 5.645878 4.812184 47 H 5.842133 9.705123 11.456952 3.487607 8.911039 48 H 4.846315 7.621586 9.752089 3.488865 7.211380 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525979 2.529304 0.000000 14 C 1.531715 3.904734 3.076674 0.000000 15 C 1.508127 2.907437 3.876690 2.488327 0.000000 16 C 3.151631 3.094456 1.391812 3.823994 4.481734 17 C 3.571353 3.638557 1.393810 3.636542 4.924493 18 C 3.676962 4.442289 5.911484 4.281167 2.220130 19 C 4.429438 4.394271 2.446962 4.843557 5.816898 20 C 4.741253 4.799343 2.435528 4.689845 6.172155 21 C 4.906924 2.534532 3.630163 6.128952 5.435015 22 C 3.915955 4.588330 6.198464 4.752762 2.437038 23 C 5.062658 5.077194 2.789307 5.182704 6.521381 24 C 4.943723 5.557889 7.046803 5.336505 3.586237 25 C 5.647426 3.482281 4.228030 6.576756 6.158363 26 C 6.168899 6.702236 8.340915 6.600430 4.727601 27 C 5.221928 5.789690 7.053508 5.390199 4.121432 28 C 7.359268 7.823387 9.441737 7.676918 5.974101 29 C 6.582502 7.054564 8.321417 6.660249 5.505282 30 C 7.540191 7.980324 9.436524 7.705966 6.302365 31 C 8.919210 9.304574 10.739051 9.017130 7.717823 32 H 1.092570 2.819882 2.630465 2.149935 2.108217 33 H 2.801265 1.090904 3.464563 4.149141 2.583518 34 H 2.762401 1.088455 2.830498 4.234392 3.119106 35 H 2.165342 4.181702 3.547709 1.089622 2.745678 36 H 2.173325 4.243850 2.708321 1.091592 3.443731 37 H 2.164219 4.701730 4.016718 1.092078 2.717106 38 H 3.225798 2.420654 2.734198 3.779300 3.761201 39 H 3.766052 3.875921 2.128358 3.651254 4.959478 40 H 5.136659 5.075880 3.422148 5.617412 6.451570 41 H 5.627211 5.708555 3.420823 5.398479 7.033815 42 H 5.097125 2.872666 3.943450 6.407561 5.614286 43 H 4.949950 5.468384 7.200684 5.791730 3.496112 44 H 6.495971 4.465835 5.024068 7.292689 6.998833 45 H 6.352834 6.887845 8.609994 6.898712 4.855087 46 H 4.569952 5.179391 6.204846 4.639559 3.714087 47 H 8.297610 8.730538 10.426641 8.647407 6.869670 48 H 7.045072 7.477054 8.566741 6.994194 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.366741 0.000000 18 C 6.633686 6.827460 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750573 1.389625 8.158225 2.421363 0.000000 21 C 3.761351 4.310927 6.813579 4.518775 4.991503 22 C 6.653435 7.303315 1.365162 8.000733 8.563171 23 C 2.360141 2.382210 8.643345 1.383948 1.382910 24 C 7.908482 7.807566 1.474510 9.259003 9.174068 25 C 4.884930 4.335532 7.259156 5.552323 5.060298 26 C 9.119610 9.163914 2.508820 10.482829 10.526053 27 C 8.102203 7.584455 2.482816 9.406205 8.956654 28 C 10.312626 10.156693 3.777599 11.669488 11.532990 29 C 9.421303 8.751596 3.760971 10.708834 10.114387 30 C 10.451528 9.975838 4.268981 11.775855 11.350099 31 C 11.800750 11.197024 5.702744 13.111182 12.562377 32 H 2.730158 3.848698 4.308639 3.954464 4.809359 33 H 4.129684 4.489617 3.621841 5.458316 5.741266 34 H 2.886237 4.123282 4.772257 4.158213 5.112110 35 H 4.556614 3.852606 4.095689 5.578575 5.003818 36 H 3.369201 3.012604 5.347125 4.151972 3.854513 37 H 4.537855 4.636418 4.297586 5.499094 5.579854 38 H 4.018968 2.901414 4.941892 5.074509 4.220411 39 H 3.346728 1.082510 6.629634 3.863828 2.145740 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833550 2.163826 8.933093 3.395037 1.083093 42 H 3.700278 4.808477 7.077958 4.385786 5.369835 43 H 7.572978 8.342643 2.208950 8.908573 9.588867 44 H 5.769253 4.883559 7.970897 6.332156 5.513931 45 H 9.243930 9.555114 2.738255 10.607649 10.889867 46 H 7.337934 6.623336 2.669537 8.598808 7.985574 47 H 11.244575 11.186988 4.651642 12.609325 12.561416 48 H 9.757934 8.831126 4.627892 10.992512 10.162674 21 22 23 24 25 21 C 0.000000 22 C 6.878550 0.000000 23 C 5.059428 8.842040 0.000000 24 C 7.796830 2.536422 9.799527 0.000000 25 C 2.090658 7.685039 5.603402 7.941580 0.000000 26 C 8.857926 3.024203 11.097959 1.399388 9.079836 27 C 7.926495 3.767814 9.757199 1.398641 7.712052 28 C 9.884231 4.405458 12.201771 2.419770 9.892955 29 C 9.056060 4.948768 10.991082 2.419814 8.649461 30 C 9.976875 5.208550 12.156866 2.794632 9.699932 31 C 11.201768 6.618680 13.431977 4.228411 10.773503 32 H 4.947233 4.215790 4.824625 5.691173 6.037790 33 H 3.195659 3.839043 6.118456 4.637738 3.873900 34 H 2.645963 4.605442 5.097902 6.031628 4.138473 35 H 6.406643 4.861313 5.736618 4.900067 6.528362 36 H 6.159589 5.777535 4.329369 6.398923 6.583061 37 H 7.008464 4.625880 5.935989 5.362731 7.594564 38 H 3.697151 5.684940 5.120530 5.623574 3.160193 39 H 4.698357 7.295133 3.367641 7.440029 4.283001 40 H 5.025341 8.494566 2.159903 9.968120 6.297054 41 H 5.777260 9.439743 2.140103 9.853666 5.528268 42 H 1.080585 6.936274 5.163095 8.177358 3.149565 43 H 7.617107 1.079287 9.812999 2.940817 8.493892 44 H 3.135119 8.509967 6.189958 8.513135 1.080679 45 H 9.031591 2.727609 11.339826 2.159960 9.481443 46 H 7.302468 4.030909 8.852382 2.142499 6.975430 47 H 10.748460 5.065558 13.191725 3.402125 10.819477 48 H 9.362700 5.889203 11.143625 3.402376 8.723741 26 27 28 29 30 26 C 0.000000 27 C 2.409180 0.000000 28 C 1.383339 2.783472 0.000000 29 C 2.783358 1.384271 2.420941 0.000000 30 C 2.406362 2.406360 1.398504 1.397456 0.000000 31 C 3.717086 3.717931 2.452587 2.452731 1.433780 32 H 6.806700 6.141401 8.073281 7.518851 8.387844 33 H 5.731716 4.917689 6.823723 6.153620 7.008330 34 H 7.067647 6.470571 8.280184 7.775398 8.595841 35 H 6.224329 4.701922 7.166640 5.886394 7.024687 36 H 7.680964 6.375521 8.741128 7.614129 8.715064 37 H 6.504528 5.571517 7.605670 6.821157 7.746767 38 H 6.955604 5.255216 7.803161 6.327536 7.532630 39 H 8.826261 7.037839 9.711310 8.112449 9.396714 40 H 11.132468 10.224405 12.368116 11.554391 12.564777 41 H 11.230633 9.507926 12.165851 10.588810 11.876869 42 H 9.167842 8.470928 10.274609 9.656114 10.499811 43 H 2.913645 4.308269 4.247044 5.307091 5.284618 44 H 9.651585 8.133161 10.353557 8.948865 10.033944 45 H 1.083760 3.397304 2.129361 3.867022 3.382587 46 H 3.386467 1.082583 3.865987 2.145094 3.391368 47 H 2.144706 3.867209 1.083746 3.402640 2.154963 48 H 3.867209 2.145957 3.402659 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792932 0.000000 33 H 8.327274 3.265174 0.000000 34 H 9.959631 2.608916 1.777349 0.000000 35 H 8.271468 3.056879 4.254516 4.738789 0.000000 36 H 9.999290 2.498740 4.718846 4.533609 1.773681 37 H 9.061931 2.475388 4.855795 4.874979 1.772257 38 H 8.700289 4.038326 2.603667 3.470058 3.477666 39 H 10.548668 4.311489 4.531879 4.585644 3.549683 40 H 13.927021 4.477939 6.132913 4.635496 6.447297 41 H 13.026668 5.789056 6.596792 6.113130 5.568031 42 H 11.771200 4.910186 3.575954 2.545154 6.840906 43 H 6.623879 5.149569 4.681463 5.390006 5.915672 44 H 11.009874 6.969156 4.770595 5.190583 7.126333 45 H 4.580012 6.836105 5.939812 7.090985 6.682337 46 H 4.595033 5.574935 4.423499 5.960619 3.854148 47 H 2.673218 8.949870 7.714320 9.121464 8.182296 48 H 2.673265 8.047472 6.637879 8.294778 6.107433 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814107 0.000000 39 H 3.163266 4.707229 2.416130 0.000000 40 H 4.955254 6.143348 6.051611 4.946092 0.000000 41 H 4.522493 6.287184 4.770810 2.497650 4.292755 42 H 6.428805 7.184721 4.526898 5.369534 4.672782 43 H 6.811779 5.584847 6.680568 8.355612 9.334152 44 H 7.266032 8.341988 3.683775 4.666416 7.111648 45 H 7.984771 6.706497 7.484854 9.329379 11.167883 46 H 5.552057 4.969799 4.337248 6.019902 9.470279 47 H 9.723173 8.514034 8.835214 10.768347 13.269606 48 H 7.863689 7.240106 6.406152 8.085290 11.896588 41 42 43 44 45 41 H 0.000000 42 H 6.244373 0.000000 43 H 10.484348 7.601697 0.000000 44 H 5.792645 4.165204 9.321231 0.000000 45 H 11.664990 9.217945 2.253658 10.135781 0.000000 46 H 8.490733 7.914190 4.778592 7.370309 4.288528 47 H 13.215805 11.090360 4.696738 11.287848 2.452410 48 H 10.533824 10.054302 6.327503 8.902472 4.950852 46 47 48 46 H 0.000000 47 H 4.949730 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746829 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990899837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000288 -0.000003097 -0.000002726 2 9 0.000000477 -0.000002024 -0.000000565 3 9 0.000000186 0.000001350 0.000000547 4 8 -0.000000106 0.000001475 0.000000181 5 7 -0.000000536 -0.000001264 0.000003246 6 7 0.000000635 -0.000000544 -0.000001330 7 7 0.000001131 0.000000556 0.000002458 8 7 0.000000412 -0.000001700 0.000005002 9 7 -0.000000447 0.000002136 -0.000000830 10 6 0.000000343 0.000000519 0.000000112 11 6 0.000000187 -0.000000763 -0.000001002 12 6 0.000000052 -0.000000866 0.000001176 13 6 -0.000000268 0.000000493 -0.000000502 14 6 0.000000020 0.000000446 -0.000003230 15 6 0.000000167 -0.000000735 -0.000000732 16 6 -0.000000687 -0.000001127 0.000000880 17 6 -0.000000727 0.000001942 0.000000207 18 6 -0.000000852 -0.000001156 -0.000002119 19 6 0.000000914 -0.000000381 0.000000596 20 6 -0.000000641 0.000002081 0.000000964 21 6 -0.000000082 -0.000001314 0.000004347 22 6 0.000001084 -0.000002498 -0.000001282 23 6 -0.000000638 0.000001191 -0.000000809 24 6 0.000000575 -0.000000351 -0.000001196 25 6 -0.000001048 0.000000354 0.000005898 26 6 0.000000853 -0.000001264 -0.000001540 27 6 -0.000000273 0.000001458 -0.000001911 28 6 -0.000000148 -0.000000961 -0.000000601 29 6 -0.000000577 0.000001617 -0.000000380 30 6 -0.000000143 0.000001085 -0.000001883 31 6 -0.000000295 0.000001680 -0.000000303 32 1 0.000000410 -0.000001106 -0.000001869 33 1 0.000000141 -0.000001302 0.000001323 34 1 0.000000239 -0.000002411 0.000000919 35 1 -0.000000350 0.000002032 -0.000002121 36 1 -0.000000115 0.000001562 -0.000002530 37 1 -0.000000224 0.000000773 -0.000003696 38 1 -0.000000184 0.000001714 0.000001704 39 1 -0.000000347 0.000002710 0.000001026 40 1 0.000000153 -0.000001412 -0.000000268 41 1 -0.000000786 0.000003301 0.000000834 42 1 0.000000312 -0.000002568 0.000003448 43 1 0.000000946 -0.000003576 -0.000002238 44 1 -0.000000244 0.000001004 0.000005711 45 1 0.000000495 -0.000002450 -0.000002239 46 1 -0.000000130 0.000001658 -0.000000459 47 1 0.000000420 -0.000001240 -0.000001762 48 1 -0.000000591 0.000002974 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000880 RMS 0.000000222 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= 9.09D-13 DEPred=-5.69D-11 R=-1.60D-02 Trust test=-1.60D-02 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00280 0.00305 0.00367 0.00554 Eigenvalues --- 0.00719 0.01020 0.01299 0.01534 0.01591 Eigenvalues --- 0.01842 0.01918 0.02062 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02200 0.02217 0.02222 Eigenvalues --- 0.02233 0.02239 0.02262 0.02270 0.02292 Eigenvalues --- 0.02303 0.02308 0.02317 0.02353 0.02503 Eigenvalues --- 0.02534 0.02910 0.02979 0.03411 0.03923 Eigenvalues --- 0.04941 0.05074 0.05501 0.05593 0.05687 Eigenvalues --- 0.05877 0.05896 0.06694 0.06857 0.07409 Eigenvalues --- 0.07696 0.08241 0.08598 0.09391 0.12539 Eigenvalues --- 0.14556 0.14995 0.15583 0.15978 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16011 0.16015 Eigenvalues --- 0.16056 0.16100 0.16129 0.16653 0.17274 Eigenvalues --- 0.17987 0.19213 0.20707 0.21969 0.22378 Eigenvalues --- 0.22786 0.23142 0.23465 0.24008 0.24245 Eigenvalues --- 0.24345 0.24619 0.24865 0.25002 0.25083 Eigenvalues --- 0.25180 0.25857 0.26233 0.26827 0.27546 Eigenvalues --- 0.28333 0.29575 0.29910 0.31190 0.31843 Eigenvalues --- 0.32580 0.32732 0.33981 0.34571 0.34690 Eigenvalues --- 0.34790 0.34803 0.35016 0.35117 0.35362 Eigenvalues --- 0.35512 0.35548 0.35556 0.35626 0.35652 Eigenvalues --- 0.35706 0.35753 0.35802 0.36123 0.36224 Eigenvalues --- 0.36424 0.40628 0.42204 0.42696 0.42858 Eigenvalues --- 0.43329 0.44581 0.45668 0.46278 0.46438 Eigenvalues --- 0.46906 0.47240 0.47800 0.47970 0.48168 Eigenvalues --- 0.48883 0.49445 0.49947 0.51158 0.52687 Eigenvalues --- 0.52890 0.54202 0.55379 0.56605 0.61833 Eigenvalues --- 0.64196 0.66406 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.20890841D-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: 0.57032 0.42968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63014 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27429 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79614 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 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0.00000 -0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.986012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748002 -1.742115 2.564943 2 9 0 -3.544084 -1.096317 1.742068 3 9 0 -7.012079 -1.095442 -1.396275 4 8 0 -0.865240 0.259256 -1.277725 5 7 0 -2.115855 2.041378 0.698004 6 7 0 1.541440 -1.027598 0.241448 7 7 0 -1.825203 2.732955 -0.428567 8 7 0 -3.466535 3.760643 0.715365 9 7 0 8.631459 0.989102 -1.646288 10 6 0 -1.554565 -0.222019 -0.147406 11 6 0 -0.891112 -1.573636 0.259072 12 6 0 -1.418853 0.803642 1.001162 13 6 0 -3.034128 -0.459189 -0.479892 14 6 0 -0.807399 -2.533727 -0.931463 15 6 0 0.474800 -1.398881 0.874046 16 6 0 -3.958745 -0.882448 0.470413 17 6 0 -3.520412 -0.262415 -1.771215 18 6 0 2.647322 -0.984047 1.066484 19 6 0 -5.295155 -1.103955 0.198082 20 6 0 -4.854934 -0.471502 -2.097393 21 6 0 -3.096793 2.668755 1.361336 22 6 0 2.403774 -1.338333 2.362182 23 6 0 -5.719139 -0.888632 -1.101606 24 6 0 3.943458 -0.568812 0.499215 25 6 0 -2.662878 3.751178 -0.373867 26 6 0 5.124074 -0.627860 1.248179 27 6 0 4.002226 -0.102822 -0.818207 28 6 0 6.330472 -0.227813 0.702112 29 6 0 5.204169 0.298864 -1.375150 30 6 0 6.375552 0.238909 -0.615444 31 6 0 7.623703 0.653848 -1.186117 32 1 0 -1.536252 -2.013706 1.023167 33 1 0 -0.361579 1.030389 1.145480 34 1 0 -1.832992 0.414633 1.929546 35 1 0 -0.149580 -2.126545 -1.698765 36 1 0 -1.795153 -2.698590 -1.365899 37 1 0 -0.410398 -3.497922 -0.606886 38 1 0 -1.056864 1.213252 -1.356961 39 1 0 -2.821411 0.056164 -2.533928 40 1 0 -5.975926 -1.431717 0.973074 41 1 0 -5.224444 -0.316783 -3.103681 42 1 0 -3.499156 2.303526 2.295347 43 1 0 3.089947 -1.379124 3.194266 44 1 0 -2.689061 4.508821 -1.144035 45 1 0 5.108129 -0.995779 2.267452 46 1 0 3.089274 -0.059059 -1.398370 47 1 0 7.239633 -0.277948 1.289835 48 1 0 5.240088 0.660241 -2.396358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417712 0.000000 3 F 8.736606 4.677198 0.000000 4 O 4.623217 4.258279 6.295466 0.000000 5 N 5.099211 3.602088 6.180505 2.939983 0.000000 6 N 2.557090 5.302748 8.709157 3.123457 4.796130 7 N 5.967305 4.725414 6.518954 2.785998 1.353484 8 N 7.173814 4.964897 6.372713 4.795712 2.186438 9 N 9.345742 12.809129 15.783792 9.531831 11.050237 10 C 3.869024 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690739 2.945402 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912645 14 C 3.907784 4.086974 6.386138 2.814960 5.029791 15 C 1.746878 4.122673 7.829418 3.029067 4.310205 16 C 5.222983 1.354544 3.585071 3.732191 3.463639 17 C 6.261880 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229168 9.969033 4.402183 5.654806 19 C 6.521429 2.334567 2.343047 4.864207 4.500110 20 C 7.398968 4.104898 2.352476 4.138058 4.650953 21 C 5.973851 3.810616 6.091228 4.213094 1.340094 22 C 1.716314 5.984992 10.141167 5.146617 5.883790 23 C 7.483043 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608300 11.130768 5.192955 6.600597 25 C 7.102603 5.362081 6.591706 4.030134 2.090827 26 C 4.703768 8.694845 12.429721 6.560414 7.735896 27 C 4.972218 8.030494 11.074040 4.902497 6.657883 28 C 6.076777 9.967079 13.534388 7.478988 8.745839 29 C 6.288668 9.391247 12.295578 6.070320 7.804940 30 C 6.760816 10.282989 13.476603 7.271044 8.779409 31 C 8.190626 11.677192 14.741448 8.498602 10.016693 32 H 2.769233 2.321596 6.056532 3.303138 4.109181 33 H 3.306482 3.873905 7.430264 2.592344 2.073601 34 H 3.422984 2.290405 6.337535 3.353696 2.059856 35 H 4.374088 4.941999 6.946118 2.526161 5.194451 36 H 4.778494 3.909667 5.457776 3.101833 5.179753 37 H 3.805949 4.594048 7.069458 3.843605 5.940973 38 H 5.231928 4.596124 6.387190 0.976272 2.455634 39 H 6.478658 4.487161 4.492454 2.333645 3.858013 40 H 6.916762 2.572489 2.607778 5.834776 5.199827 41 H 8.356733 5.187732 2.591753 4.761155 5.447665 42 H 5.871818 3.444862 6.125494 4.887065 2.129260 43 H 2.452043 6.797001 11.099750 6.190840 6.710554 44 H 8.040157 6.362251 7.082363 4.626338 3.132084 45 H 4.433534 8.668733 12.662237 7.058649 7.992086 46 H 4.901233 7.412132 10.154379 3.969138 5.991660 47 H 6.775762 10.824176 14.525659 8.518798 9.656847 48 H 7.110883 9.867813 12.417655 6.219899 8.098920 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944902 2.249154 0.000000 9 N 7.609139 10.670784 12.634092 0.000000 10 C 3.222640 2.980631 4.501288 10.366704 0.000000 11 C 2.493145 4.460056 5.941005 10.043773 1.559572 12 C 3.562856 2.435466 3.608121 10.394814 1.545835 13 C 4.666823 3.413784 4.407108 11.812872 1.534895 14 C 3.026745 5.387649 7.028666 10.100165 2.552841 15 C 1.294509 4.904985 6.494612 8.864854 2.558650 16 C 5.506861 4.293169 4.675529 12.903346 2.568647 17 C 5.500787 3.694412 4.729797 12.216786 2.550087 18 C 1.380420 6.004562 7.746910 6.860200 4.439603 19 C 6.837159 5.211059 5.222620 14.203281 3.858651 20 C 6.833229 4.715166 5.267857 13.572754 3.841501 21 C 6.035759 2.196546 1.321441 12.223703 3.607124 22 C 2.310345 6.499839 7.948087 7.763301 4.817950 23 C 7.385060 5.360188 5.476438 14.483170 4.324182 24 C 2.458987 6.711176 8.584805 5.385873 5.546768 25 C 6.394654 1.319648 1.353654 11.696588 4.131093 26 C 3.742802 7.899303 9.661336 4.826412 6.834953 27 C 2.834351 6.492485 8.547548 4.827817 5.598402 28 C 4.877161 8.749835 10.577774 3.505767 7.930670 29 C 4.217639 7.498859 9.567407 3.506602 6.889061 30 C 5.070201 8.573655 10.537567 2.591244 7.957277 31 C 6.469863 9.704554 11.673096 1.157465 9.278290 32 H 3.325009 4.972103 6.096215 10.932758 2.140261 33 H 2.945177 2.741997 4.156927 9.416496 2.159467 34 H 4.039368 3.306868 3.916438 11.073452 2.190108 35 H 2.798510 5.294889 7.175597 9.317546 2.829827 36 H 4.063081 5.511912 6.989054 11.063089 2.770562 37 H 3.260650 6.391971 7.985931 10.147360 3.500255 38 H 3.785169 1.939525 4.073113 9.695233 1.941837 39 H 5.283154 3.548265 4.969633 11.525038 2.716206 40 H 7.563688 6.044634 5.772700 15.036526 4.718822 41 H 7.581051 5.292635 5.856686 13.993405 4.713444 42 H 6.381418 3.225870 2.149558 12.822481 4.015825 43 H 3.352698 7.361576 8.691928 7.729671 5.837564 44 H 7.104129 2.100440 2.149791 11.865701 4.966004 45 H 4.102070 8.321241 9.927607 5.627696 7.128936 46 H 2.454152 5.734800 7.876333 5.645876 4.812142 47 H 5.842131 9.705137 11.456974 3.487609 8.911044 48 H 4.846320 7.621461 9.751953 3.488861 7.211344 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076677 0.000000 15 C 1.508127 2.907437 3.876692 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823997 4.481734 17 C 3.571356 3.638557 1.393810 3.636548 4.924498 18 C 3.676961 4.442284 5.911483 4.281168 2.220129 19 C 4.429438 4.394267 2.446961 4.843560 5.816897 20 C 4.741257 4.799342 2.435528 4.689851 6.172159 21 C 4.906924 2.534532 3.630163 6.128953 5.435015 22 C 3.915956 4.588345 6.198472 4.752757 2.437038 23 C 5.062660 5.077192 2.789307 5.182709 6.521383 24 C 4.943723 5.557874 7.046798 5.336513 3.586238 25 C 5.647425 3.482279 4.228033 6.576758 6.158362 26 C 6.168896 6.702247 8.340919 6.600419 4.727599 27 C 5.221932 5.789635 7.053490 5.390234 4.121435 28 C 7.359266 7.823387 9.441737 7.676914 5.974099 29 C 6.582506 7.054509 8.321398 6.660284 5.505285 30 C 7.540192 7.980294 9.436513 7.705982 6.302366 31 C 8.919211 9.304539 10.739039 9.017149 7.717823 32 H 1.092570 2.819878 2.630464 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149141 2.583517 34 H 2.762396 1.088455 2.830492 4.234387 3.119104 35 H 2.165341 4.181705 3.547723 1.089622 2.745670 36 H 2.173325 4.243844 2.708317 1.091592 3.443731 37 H 2.164219 4.701729 4.016713 1.092077 2.717114 38 H 3.225799 2.420653 2.734206 3.779303 3.761200 39 H 3.766053 3.875919 2.128356 3.651257 4.959481 40 H 5.136660 5.075877 3.422148 5.617415 6.451569 41 H 5.627216 5.708556 3.420823 5.398487 7.033821 42 H 5.097126 2.872669 3.943450 6.407564 5.614289 43 H 4.949952 5.468405 7.200695 5.791723 3.496113 44 H 6.495970 4.465832 5.024071 7.292690 6.998830 45 H 6.352826 6.887881 8.610004 6.898682 4.855081 46 H 4.569959 5.179307 6.204817 4.639617 3.714092 47 H 8.297607 8.730553 10.426646 8.647394 6.869668 48 H 7.045078 7.476978 8.566715 6.994244 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633683 6.827462 0.000000 19 C 1.381747 2.781372 7.990711 0.000000 20 C 2.750575 1.389625 8.158227 2.421363 0.000000 21 C 3.761349 4.310926 6.813572 4.518772 4.991501 22 C 6.653440 7.303325 1.365162 8.000736 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908476 7.807565 1.474511 9.258997 9.174068 25 C 4.884933 4.335536 7.259145 5.552326 5.060304 26 C 9.119612 9.163919 2.508820 10.482829 10.526058 27 C 8.102185 7.584443 2.482817 9.406190 8.956646 28 C 10.312624 10.156696 3.777598 11.669485 11.532993 29 C 9.421284 8.751584 3.760971 10.708818 10.114379 30 C 10.451517 9.975832 4.268981 11.775844 11.350095 31 C 11.800737 11.197016 5.702743 13.111170 12.562373 32 H 2.730156 3.848698 4.308639 3.954461 4.809359 33 H 4.129681 4.489619 3.621834 5.458312 5.741267 34 H 2.886228 4.123277 4.772253 4.158203 5.112104 35 H 4.556626 3.852627 4.095677 5.578590 5.003841 36 H 3.369205 3.012598 5.347124 4.151977 3.854512 37 H 4.537846 4.636417 4.297602 5.499083 5.579851 38 H 4.018976 2.901425 4.941883 5.074517 4.220423 39 H 3.346728 1.082510 6.629634 3.863828 2.145742 40 H 2.150206 3.863669 8.635366 1.082354 3.406818 41 H 3.833552 2.163827 8.933097 3.395037 1.083093 42 H 3.700275 4.808474 7.077954 4.385780 5.369830 43 H 7.572986 8.342654 2.208950 8.908579 9.588877 44 H 5.769257 4.883564 7.970884 6.332161 5.513938 45 H 9.243938 9.555123 2.738253 10.607654 10.889874 46 H 7.337908 6.623316 2.669537 8.598786 7.985561 47 H 11.244578 11.186994 4.651642 12.609327 12.561422 48 H 9.757909 8.831107 4.627893 10.992491 10.162661 21 22 23 24 25 21 C 0.000000 22 C 6.878567 0.000000 23 C 5.059426 8.842046 0.000000 24 C 7.796808 2.536422 9.799525 0.000000 25 C 2.090657 7.685053 5.603407 7.941552 0.000000 26 C 8.857941 3.024203 11.097961 1.399389 9.079847 27 C 7.926418 3.767812 9.757189 1.398642 7.711962 28 C 9.884231 4.405456 12.201771 2.419770 9.892949 29 C 9.055977 4.948765 10.991071 2.419813 8.649363 30 C 9.976829 5.208547 12.156860 2.794630 9.699876 31 C 11.201714 6.618676 13.431970 4.228409 10.773437 32 H 4.947230 4.215792 4.824624 5.691174 6.037787 33 H 3.195659 3.839060 6.118455 4.637719 3.873898 34 H 2.645964 4.605458 5.097894 6.031615 4.138473 35 H 6.406652 4.861295 5.736638 4.900062 6.528373 36 H 6.159584 5.777532 4.329372 6.398926 6.583053 37 H 7.008461 4.625878 5.935982 5.362761 7.594565 38 H 3.697153 5.684948 5.120540 5.623553 3.160194 39 H 4.698356 7.295141 3.367642 7.440026 4.283004 40 H 5.025339 8.494570 2.159903 9.968115 6.297058 41 H 5.777258 9.439753 2.140102 9.853669 5.528274 42 H 1.080585 6.936295 5.163089 8.177341 3.149564 43 H 7.617133 1.079287 9.813006 2.940814 8.493913 44 H 3.135119 8.509979 6.189966 8.513104 1.080679 45 H 9.031645 2.727609 11.339831 2.159959 9.481493 46 H 7.302354 4.030906 8.852367 2.142500 6.975297 47 H 10.748483 5.065558 13.191728 3.402125 10.819496 48 H 9.362584 5.889201 11.143610 3.402376 8.723602 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141407 8.073280 7.518856 8.387846 33 H 5.731729 4.917624 6.823723 6.153556 7.008296 34 H 7.067659 6.470523 8.280186 7.775349 8.595815 35 H 6.224304 4.701950 7.166622 5.886422 7.024692 36 H 7.680952 6.375545 8.741121 7.614153 8.715073 37 H 6.504528 5.571589 7.605683 6.821230 7.746811 38 H 6.955605 5.255159 7.803152 6.327478 7.532595 39 H 8.826264 7.037826 9.711311 8.112435 9.396707 40 H 11.132469 10.224390 12.368114 11.554376 12.564767 41 H 11.230640 9.507923 12.165857 10.588806 11.876869 42 H 9.167861 8.470859 10.274613 9.656039 10.499771 43 H 2.913644 4.308264 4.247040 5.307084 5.284611 44 H 9.651594 8.133065 10.353548 8.948757 10.033881 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327235 3.265170 0.000000 34 H 9.959601 2.608908 1.777350 0.000000 35 H 8.271477 3.056879 4.254516 4.738787 0.000000 36 H 9.999301 2.498746 4.718840 4.533602 1.773681 37 H 9.061980 2.475383 4.855798 4.874971 1.772259 38 H 8.700251 4.038326 2.603665 3.470057 3.477677 39 H 10.548660 4.311487 4.531880 4.585638 3.549704 40 H 13.927010 4.477937 6.132910 4.635488 6.447311 41 H 13.026667 5.789057 6.596795 6.113125 5.568058 42 H 11.771152 4.910185 3.575956 2.545159 6.840915 43 H 6.623871 5.149571 4.681485 5.390028 5.915651 44 H 11.009800 6.969153 4.770592 5.190581 7.126344 45 H 4.580013 6.836097 5.939855 7.091022 6.682291 46 H 4.595033 5.574943 4.423399 5.960546 3.854207 47 H 2.673218 8.949868 7.714338 9.121481 8.182268 48 H 2.673265 8.047480 6.637793 8.294711 6.107482 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980912 4.814114 0.000000 39 H 3.163253 4.707229 2.416139 0.000000 40 H 4.955262 6.143336 6.051620 4.946092 0.000000 41 H 4.522491 6.287183 4.770824 2.497654 4.292754 42 H 6.428803 7.184719 4.526902 5.369531 4.672776 43 H 6.811776 5.584843 6.680578 8.355621 9.334158 44 H 7.266022 8.341989 3.683773 4.666420 7.111655 45 H 7.984742 6.706465 7.484873 9.329386 11.167888 46 H 5.552100 4.969903 4.337159 6.019881 9.470258 47 H 9.723157 8.514032 8.835218 10.768352 13.269609 48 H 7.863727 7.240202 6.406073 8.085270 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244369 0.000000 43 H 10.484360 7.601727 0.000000 44 H 5.792654 4.165204 9.321249 0.000000 45 H 11.664998 9.218001 2.253663 10.135830 0.000000 46 H 8.490725 7.914086 4.778585 7.370168 4.288528 47 H 13.215813 11.090386 4.696737 11.287863 2.452412 48 H 10.533817 10.054196 6.327495 8.902319 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993308285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002930 -0.000002000 2 9 0.000000434 -0.000002155 -0.000000348 3 9 -0.000000197 0.000001314 0.000000369 4 8 -0.000000283 0.000001400 0.000000588 5 7 0.000000072 -0.000000938 0.000002993 6 7 -0.000000009 -0.000000335 -0.000001363 7 7 -0.000000110 0.000000468 0.000003569 8 7 0.000000050 -0.000001116 0.000005140 9 7 -0.000000457 0.000002148 -0.000000614 10 6 0.000000046 0.000000117 0.000000149 11 6 0.000000172 -0.000000435 -0.000001510 12 6 0.000000196 -0.000001258 0.000001334 13 6 0.000000014 0.000000426 0.000000271 14 6 -0.000000111 0.000001046 -0.000002617 15 6 0.000000332 -0.000000907 -0.000001690 16 6 0.000000115 -0.000000733 0.000000020 17 6 -0.000000485 0.000001880 0.000000399 18 6 0.000000263 -0.000001109 -0.000001655 19 6 -0.000000019 -0.000000456 -0.000000103 20 6 -0.000000406 0.000002185 0.000000631 21 6 0.000000069 -0.000001561 0.000003783 22 6 0.000000567 -0.000002625 -0.000001924 23 6 -0.000000236 0.000001005 0.000000349 24 6 0.000000152 -0.000000446 -0.000001386 25 6 -0.000000271 0.000000359 0.000004991 26 6 0.000000287 -0.000001266 -0.000001726 27 6 -0.000000182 0.000001080 -0.000000879 28 6 0.000000164 -0.000000617 -0.000001494 29 6 -0.000000359 0.000001757 -0.000000704 30 6 -0.000000212 0.000000888 -0.000000980 31 6 -0.000000110 0.000001701 -0.000000855 32 1 0.000000278 -0.000001264 -0.000001853 33 1 0.000000214 -0.000001343 0.000001344 34 1 0.000000392 -0.000002293 0.000000989 35 1 -0.000000295 0.000001906 -0.000002289 36 1 -0.000000207 0.000001471 -0.000002605 37 1 -0.000000002 0.000000651 -0.000003809 38 1 -0.000000342 0.000001480 0.000001715 39 1 -0.000000533 0.000002777 0.000000783 40 1 0.000000286 -0.000001365 -0.000000239 41 1 -0.000000647 0.000003326 0.000000880 42 1 0.000000422 -0.000002794 0.000003476 43 1 0.000000760 -0.000003564 -0.000002134 44 1 -0.000000411 0.000001171 0.000005842 45 1 0.000000527 -0.000002416 -0.000002137 46 1 -0.000000290 0.000001683 -0.000000636 47 1 0.000000300 -0.000001211 -0.000001773 48 1 -0.000000531 0.000002901 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 9.09D-12 DEPred=-5.99D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00094 0.00269 0.00301 0.00362 0.00553 Eigenvalues --- 0.00688 0.01018 0.01290 0.01538 0.01583 Eigenvalues --- 0.01845 0.01922 0.02061 0.02119 0.02145 Eigenvalues --- 0.02173 0.02185 0.02203 0.02217 0.02222 Eigenvalues --- 0.02235 0.02241 0.02263 0.02270 0.02291 Eigenvalues --- 0.02303 0.02309 0.02317 0.02352 0.02506 Eigenvalues --- 0.02535 0.02897 0.02965 0.03430 0.03932 Eigenvalues --- 0.04942 0.05090 0.05516 0.05597 0.05690 Eigenvalues --- 0.05881 0.05965 0.06699 0.06891 0.07436 Eigenvalues --- 0.07687 0.08278 0.08421 0.09399 0.12573 Eigenvalues --- 0.14799 0.15080 0.15673 0.15984 0.15999 Eigenvalues --- 0.16001 0.16001 0.16008 0.16012 0.16015 Eigenvalues --- 0.16073 0.16102 0.16148 0.16655 0.17251 Eigenvalues --- 0.18055 0.19308 0.20794 0.21961 0.22394 Eigenvalues --- 0.22781 0.23192 0.23591 0.24068 0.24256 Eigenvalues --- 0.24460 0.24642 0.24869 0.24998 0.25104 Eigenvalues --- 0.25197 0.25828 0.26274 0.26874 0.27565 Eigenvalues --- 0.28478 0.29580 0.29873 0.31317 0.31805 Eigenvalues --- 0.32615 0.32973 0.34152 0.34577 0.34697 Eigenvalues --- 0.34752 0.34817 0.34998 0.35113 0.35379 Eigenvalues --- 0.35515 0.35551 0.35611 0.35638 0.35656 Eigenvalues --- 0.35706 0.35756 0.35811 0.36174 0.36219 Eigenvalues --- 0.36456 0.40656 0.42199 0.42860 0.43096 Eigenvalues --- 0.43332 0.44690 0.45776 0.46336 0.46632 Eigenvalues --- 0.46993 0.47267 0.47897 0.48036 0.48174 Eigenvalues --- 0.48970 0.49510 0.50051 0.51128 0.52865 Eigenvalues --- 0.53126 0.54149 0.55725 0.56614 0.61941 Eigenvalues --- 0.64271 0.66888 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.71596972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87236 0.12764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 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-3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 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 0.000020 0.000004 NO Predicted change in Energy=-6.754637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742090 2.564953 2 9 0 -3.544093 -1.096321 1.742063 3 9 0 -7.012065 -1.095451 -1.396305 4 8 0 -0.865233 0.259273 -1.277708 5 7 0 -2.115871 2.041380 0.698020 6 7 0 1.541444 -1.027594 0.241451 7 7 0 -1.825210 2.732968 -0.428541 8 7 0 -3.466574 3.760628 0.715370 9 7 0 8.631467 0.989066 -1.646312 10 6 0 -1.554564 -0.222009 -0.147395 11 6 0 -0.891109 -1.573626 0.259081 12 6 0 -1.418864 0.803647 1.001178 13 6 0 -3.034124 -0.459184 -0.479892 14 6 0 -0.807396 -2.533717 -0.931454 15 6 0 0.474803 -1.398869 0.874054 16 6 0 -3.958746 -0.882450 0.470405 17 6 0 -3.520400 -0.262408 -1.771218 18 6 0 2.647328 -0.984039 1.066485 19 6 0 -5.295154 -1.103962 0.198064 20 6 0 -4.854918 -0.471500 -2.097406 21 6 0 -3.096829 2.668740 1.361340 22 6 0 2.403780 -1.338314 2.362187 23 6 0 -5.719129 -0.888637 -1.101627 24 6 0 3.943463 -0.568813 0.499211 25 6 0 -2.662899 3.751180 -0.373848 26 6 0 5.124080 -0.627856 1.248175 27 6 0 4.002232 -0.102837 -0.818216 28 6 0 6.330479 -0.227818 0.702103 29 6 0 5.204176 0.298839 -1.375164 30 6 0 6.375559 0.238890 -0.615458 31 6 0 7.623711 0.653820 -1.186137 32 1 0 -1.536248 -2.013697 1.023178 33 1 0 -0.361591 1.030400 1.145501 34 1 0 -1.833004 0.414633 1.929559 35 1 0 -0.149581 -2.126533 -1.698758 36 1 0 -1.795151 -2.698584 -1.365887 37 1 0 -0.410390 -3.497910 -0.606878 38 1 0 -1.056861 1.213268 -1.356942 39 1 0 -2.821395 0.056176 -2.533925 40 1 0 -5.975928 -1.431729 0.973051 41 1 0 -5.224422 -0.316780 -3.103696 42 1 0 -3.499202 2.303500 2.295342 43 1 0 3.089954 -1.379101 3.194270 44 1 0 -2.689080 4.508828 -1.144011 45 1 0 5.108135 -0.995763 2.267452 46 1 0 3.089280 -0.059078 -1.398379 47 1 0 7.239640 -0.277949 1.289826 48 1 0 5.240094 0.660206 -2.396377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623207 4.258279 6.295465 0.000000 5 N 5.099204 3.602084 6.180504 2.939984 0.000000 6 N 2.557090 5.302758 8.709154 3.123454 4.796146 7 N 5.967294 4.725414 6.518959 2.786002 1.353484 8 N 7.173810 4.964882 6.372691 4.795708 2.186438 9 N 9.345743 12.809145 15.783783 9.531830 11.050273 10 C 3.869020 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690732 2.945401 6.374826 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086968 6.386126 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029061 4.310208 16 C 5.222991 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657496 18 C 2.535245 6.229182 9.969033 4.402176 5.654820 19 C 6.521439 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650952 21 C 5.973849 3.810601 6.091209 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146607 5.883794 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608314 11.130765 5.192950 6.600619 25 C 7.102594 5.362074 6.591699 4.030134 2.090827 26 C 4.703768 8.694861 12.429720 6.560408 7.735915 27 C 4.972219 8.030508 11.074033 4.902496 6.657914 28 C 6.076777 9.967095 13.534386 7.478983 8.745862 29 C 6.288669 9.391261 12.295570 6.070320 7.804975 30 C 6.760816 10.283005 13.476597 7.271042 8.779441 31 C 8.190626 11.677208 14.741440 8.498601 10.016727 32 H 2.769235 2.321598 6.056538 3.303139 4.109177 33 H 3.306472 3.873906 7.430265 2.592342 2.073600 34 H 3.422981 2.290407 6.337539 3.353696 2.059856 35 H 4.374094 4.941993 6.946099 2.526165 5.194453 36 H 4.778497 3.909654 5.457761 3.101844 5.179752 37 H 3.805956 4.594045 7.069450 3.843608 5.940973 38 H 5.231916 4.596123 6.387189 0.976271 2.455635 39 H 6.478654 4.487161 4.492454 2.333645 3.858014 40 H 6.916775 2.572489 2.607779 5.834775 5.199824 41 H 8.356734 5.187732 2.591753 4.761155 5.447666 42 H 5.871820 3.444838 6.125466 4.887058 2.129260 43 H 2.452043 6.797018 11.099758 6.190828 6.710556 44 H 8.040147 6.362245 7.082358 4.626339 3.132084 45 H 4.433534 8.668749 12.662240 7.058640 7.992097 46 H 4.901233 7.412144 10.154371 3.969141 5.991695 47 H 6.775762 10.824193 14.525657 8.518791 9.656868 48 H 7.110884 9.867827 12.417644 6.219903 8.098961 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670813 12.634148 0.000000 10 C 3.222644 2.980634 4.501282 10.366711 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394842 1.545835 13 C 4.666824 3.413788 4.407094 11.812873 1.534895 14 C 3.026740 5.387655 7.028657 10.100157 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506866 4.293172 4.675512 12.903353 2.568647 17 C 5.500782 3.694419 4.729782 12.216778 2.550087 18 C 1.380420 6.004568 7.746931 6.860200 4.439605 19 C 6.837162 5.211063 5.222599 14.203283 3.858652 20 C 6.833223 4.715173 5.267838 13.572742 3.841501 21 C 6.035778 2.196546 1.321441 12.223755 3.607117 22 C 2.310345 6.499835 7.948098 7.763302 4.817948 23 C 7.385058 5.360193 5.476417 14.483164 4.324182 24 C 2.458987 6.711189 8.584837 5.385874 5.546772 25 C 6.394667 1.319648 1.353654 11.696629 4.131092 26 C 3.742802 7.899312 9.661366 4.826413 6.834955 27 C 2.834351 6.492512 8.547590 4.827817 5.598409 28 C 4.877161 8.749849 10.577812 3.505768 7.930674 29 C 4.217639 7.498889 9.567456 3.506602 6.889069 30 C 5.070201 8.573678 10.537614 2.591244 7.957284 31 C 6.469863 9.704581 11.673148 1.157465 9.278297 32 H 3.325008 4.972103 6.096206 10.932758 2.140262 33 H 2.945198 2.741993 4.156931 9.416529 2.159467 34 H 4.039384 3.306868 3.916438 11.073481 2.190109 35 H 2.798507 5.294896 7.175591 9.317538 2.829826 36 H 4.063078 5.511921 6.989041 11.063081 2.770564 37 H 3.260641 6.391976 7.985923 10.147343 3.500255 38 H 3.785170 1.939529 4.073111 9.695241 1.941837 39 H 5.283146 3.548273 4.969621 11.525024 2.716206 40 H 7.563692 6.044636 5.772679 15.036532 4.718822 41 H 7.581042 5.292642 5.856667 13.993386 4.713444 42 H 6.381439 3.225870 2.149558 12.822539 4.015816 43 H 3.352698 7.361569 8.691939 7.729671 5.837562 44 H 7.104140 2.100440 2.149791 11.865741 4.966004 45 H 4.102070 8.321243 9.927630 5.627696 7.128937 46 H 2.454152 5.734833 7.876376 5.645876 4.812151 47 H 5.842131 9.705148 11.457011 3.487609 8.911047 48 H 4.846320 7.621498 9.752008 3.488862 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442297 5.911485 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906918 2.534532 3.630149 6.128944 5.435020 22 C 3.915956 4.588349 6.198474 4.752758 2.437038 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943723 5.557892 7.046800 5.336508 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168896 6.702262 8.340920 6.600416 4.727599 27 C 5.221931 5.789662 7.053492 5.390224 4.121434 28 C 7.359266 7.823406 9.441739 7.676909 5.974099 29 C 6.582505 7.054537 8.321400 6.660274 5.505284 30 C 7.540191 7.980319 9.436515 7.705974 6.302365 31 C 8.919211 9.304566 10.739041 9.017140 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830495 4.234386 3.119111 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717113 38 H 3.225800 2.420653 2.734205 3.779308 3.761196 39 H 3.766052 3.875921 2.128357 3.651254 4.959476 40 H 5.136660 5.075878 3.422148 5.617405 6.451575 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943431 6.407549 5.614295 43 H 4.949952 5.468407 7.200697 5.791724 3.496113 44 H 6.495970 4.465832 5.024068 7.292692 6.998830 45 H 6.352826 6.887891 8.610006 6.898682 4.855081 46 H 4.569959 5.179337 6.204819 4.639606 3.714091 47 H 8.297607 8.730570 10.426647 8.647391 6.869668 48 H 7.045077 7.477010 8.566717 6.994232 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310912 6.813594 4.518753 4.991484 22 C 6.653449 7.303322 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807559 1.474510 9.259002 9.174062 25 C 4.884926 4.335532 7.259157 5.552319 5.060299 26 C 9.119619 9.163913 2.508820 10.482835 10.526051 27 C 8.102191 7.584435 2.482817 9.406192 8.956637 28 C 10.312632 10.156689 3.777598 11.669491 11.532985 29 C 9.421290 8.751576 3.760971 10.708820 10.114368 30 C 10.451524 9.975824 4.268981 11.775848 11.350085 31 C 11.800744 11.197008 5.702743 13.111173 12.562362 32 H 2.730160 3.848703 4.308639 3.954467 4.809365 33 H 4.129682 4.489619 3.621850 5.458313 5.741267 34 H 2.886231 4.123280 4.772269 4.158207 5.112108 35 H 4.556615 3.852613 4.095676 5.578575 5.003824 36 H 3.369191 3.012595 5.347122 4.151961 3.854504 37 H 4.537841 4.636413 4.297596 5.499076 5.579845 38 H 4.018975 2.901425 4.941879 5.074517 4.220423 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700250 4.808455 7.077982 4.385751 5.369807 43 H 7.572996 8.342652 2.208949 8.908590 9.588877 44 H 5.769252 4.883562 7.970893 6.332156 5.513936 45 H 9.243946 9.555118 2.738253 10.607662 10.889870 46 H 7.337912 6.623309 2.669538 8.598787 7.985550 47 H 11.244586 11.186987 4.651642 12.609334 12.561415 48 H 9.757914 8.831098 4.627893 10.992491 10.162648 21 22 23 24 25 21 C 0.000000 22 C 6.878581 0.000000 23 C 5.059407 8.842051 0.000000 24 C 7.796841 2.536422 9.799523 0.000000 25 C 2.090658 7.685055 5.603401 7.941573 0.000000 26 C 8.857973 3.024203 11.097961 1.399388 9.079865 27 C 7.926460 3.767813 9.757185 1.398642 7.711996 28 C 9.884269 4.405456 12.201769 2.419770 9.892974 29 C 9.056023 4.948765 10.991065 2.419813 8.649402 30 C 9.976875 5.208548 12.156856 2.794630 9.699911 31 C 11.201763 6.618676 13.431965 4.228410 10.773476 32 H 4.947220 4.215792 4.824629 5.691174 6.037783 33 H 3.195664 3.839063 6.118456 4.637743 3.873898 34 H 2.645964 4.605467 5.097898 6.031636 4.138472 35 H 6.406646 4.861297 5.736620 4.900058 6.528373 36 H 6.159569 5.777533 4.329358 6.398922 6.583052 37 H 7.008453 4.625879 5.935974 5.362750 7.594564 38 H 3.697151 5.684938 5.120540 5.623554 3.160194 39 H 4.698345 7.295133 3.367642 7.440016 4.283002 40 H 5.025319 8.494582 2.159903 9.968123 6.297050 41 H 5.777243 9.439749 2.140102 9.853658 5.528270 42 H 1.080585 6.936315 5.163062 8.177379 3.149565 43 H 7.617147 1.079287 9.813013 2.940814 8.493913 44 H 3.135119 8.509978 6.189961 8.513122 1.080679 45 H 9.031669 2.727609 11.339833 2.159959 9.481503 46 H 7.302395 4.030907 8.852361 2.142500 6.975334 47 H 10.748520 5.065558 13.191727 3.402125 10.819518 48 H 9.362635 5.889201 11.143602 3.402376 8.723649 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073280 7.518855 8.387846 33 H 5.731748 4.917658 6.823746 6.153592 7.008327 34 H 7.067678 6.470550 8.280208 7.775378 8.595842 35 H 6.224302 4.701941 7.166619 5.886413 7.024686 36 H 7.680949 6.375538 8.741117 7.614145 8.715067 37 H 6.504520 5.571572 7.605672 6.821211 7.746796 38 H 6.955602 5.255167 7.803152 6.327487 7.532601 39 H 8.826253 7.037814 9.711299 8.112423 9.396694 40 H 11.132478 10.224395 12.368123 11.554380 12.564774 41 H 11.230629 9.507909 12.165844 10.588790 11.876853 42 H 9.167900 8.470903 10.274658 9.656089 10.499822 43 H 2.913644 4.308264 4.247040 5.307084 5.284612 44 H 9.651608 8.133096 10.353569 8.948795 10.033913 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265166 0.000000 34 H 9.959629 2.608903 1.777350 0.000000 35 H 8.271470 3.056879 4.254525 4.738789 0.000000 36 H 9.999294 2.498745 4.718843 4.533598 1.773681 37 H 9.061963 2.475384 4.855802 4.874970 1.772259 38 H 8.700258 4.038326 2.603663 3.470058 3.477681 39 H 10.548646 4.311492 4.531879 4.585640 3.549692 40 H 13.927016 4.477942 6.132911 4.635492 6.447297 41 H 13.026650 5.789062 6.596795 6.113128 5.568039 42 H 11.771207 4.910171 3.575964 2.545158 6.840905 43 H 6.623872 5.149572 4.681486 5.390036 5.915654 44 H 11.009837 6.969151 4.770591 5.190581 7.126346 45 H 4.580013 6.836098 5.939866 7.091036 6.682293 46 H 4.595034 5.574942 4.423437 5.960574 3.854195 47 H 2.673218 8.949867 7.714358 9.121502 8.182267 48 H 2.673265 8.047479 6.637832 8.294742 6.107470 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163257 4.707227 2.416140 0.000000 40 H 4.955244 6.143329 6.051619 4.946092 0.000000 41 H 4.522485 6.287177 4.770824 2.497654 4.292754 42 H 6.428781 7.184706 4.526898 5.369517 4.672747 43 H 6.811777 5.584844 6.680567 8.355614 9.334174 44 H 7.266025 8.341990 3.683775 4.666420 7.111648 45 H 7.984742 6.706462 7.484866 9.329375 11.167900 46 H 5.552091 4.969882 4.337173 6.019869 9.470261 47 H 9.723154 8.514024 8.835216 10.768340 13.269619 48 H 7.863717 7.240180 6.406087 8.085257 11.896571 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484357 7.601749 0.000000 44 H 5.792652 4.165204 9.321246 0.000000 45 H 11.664990 9.218035 2.253663 10.135836 0.000000 46 H 8.490710 7.914129 4.778586 7.370204 4.288528 47 H 13.215801 11.090431 4.696737 11.287882 2.452412 48 H 10.533798 10.054250 6.327496 8.902366 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990745035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2318 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000563 -0.000002938 -0.000002225 2 9 0.000000408 -0.000002100 -0.000000530 3 9 -0.000000269 0.000001314 0.000000394 4 8 -0.000000308 0.000001376 0.000000516 5 7 -0.000000001 -0.000001038 0.000002946 6 7 0.000000260 -0.000000118 -0.000001374 7 7 -0.000000234 0.000000320 0.000003383 8 7 0.000000165 -0.000000844 0.000005095 9 7 -0.000000242 0.000002273 -0.000000690 10 6 0.000000041 0.000000087 0.000000246 11 6 0.000000099 -0.000000309 -0.000001447 12 6 0.000000190 -0.000001191 0.000001284 13 6 -0.000000128 0.000000462 0.000000055 14 6 -0.000000065 0.000000938 -0.000002685 15 6 0.000000217 -0.000001117 -0.000001428 16 6 0.000000052 -0.000000815 0.000000265 17 6 -0.000000371 0.000001885 0.000000579 18 6 0.000000021 -0.000001204 -0.000001757 19 6 0.000000203 -0.000000420 0.000000058 20 6 -0.000000506 0.000002171 0.000000670 21 6 0.000000317 -0.000001702 0.000003876 22 6 0.000000651 -0.000002632 -0.000001820 23 6 -0.000000176 0.000001070 0.000000122 24 6 0.000000161 -0.000000428 -0.000001410 25 6 -0.000000388 0.000000330 0.000005119 26 6 0.000000427 -0.000001274 -0.000001702 27 6 -0.000000180 0.000001105 -0.000000952 28 6 0.000000165 -0.000000554 -0.000001609 29 6 -0.000000130 0.000001767 -0.000000562 30 6 -0.000000033 0.000000999 -0.000001130 31 6 -0.000000719 0.000001437 -0.000000598 32 1 0.000000298 -0.000001228 -0.000001898 33 1 0.000000199 -0.000001334 0.000001388 34 1 0.000000373 -0.000002362 0.000000964 35 1 -0.000000284 0.000001932 -0.000002294 36 1 -0.000000180 0.000001477 -0.000002589 37 1 -0.000000013 0.000000670 -0.000003800 38 1 -0.000000311 0.000001523 0.000001747 39 1 -0.000000518 0.000002735 0.000000797 40 1 0.000000242 -0.000001362 -0.000000250 41 1 -0.000000665 0.000003323 0.000000873 42 1 0.000000403 -0.000002757 0.000003531 43 1 0.000000757 -0.000003556 -0.000002151 44 1 -0.000000396 0.000001156 0.000005810 45 1 0.000000515 -0.000002460 -0.000002163 46 1 -0.000000312 0.000001701 -0.000000609 47 1 0.000000266 -0.000001245 -0.000001803 48 1 -0.000000567 0.000002934 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005810 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000075 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -6.32D-11 DEPred=-6.75D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00284 0.00327 0.00395 0.00570 Eigenvalues --- 0.00855 0.01016 0.01276 0.01537 0.01598 Eigenvalues --- 0.01853 0.01934 0.02059 0.02118 0.02146 Eigenvalues --- 0.02174 0.02185 0.02203 0.02219 0.02224 Eigenvalues --- 0.02234 0.02239 0.02264 0.02272 0.02291 Eigenvalues --- 0.02304 0.02307 0.02316 0.02353 0.02505 Eigenvalues --- 0.02538 0.02904 0.03002 0.03457 0.03928 Eigenvalues --- 0.04951 0.05090 0.05510 0.05591 0.05686 Eigenvalues --- 0.05839 0.05900 0.06661 0.06769 0.07425 Eigenvalues --- 0.07692 0.08224 0.08524 0.09395 0.12468 Eigenvalues --- 0.14581 0.14769 0.15506 0.15972 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16015 Eigenvalues --- 0.16056 0.16102 0.16131 0.16651 0.17150 Eigenvalues --- 0.17981 0.19250 0.20823 0.21960 0.22384 Eigenvalues --- 0.22774 0.23129 0.23434 0.23978 0.24253 Eigenvalues --- 0.24285 0.24629 0.24894 0.25000 0.25100 Eigenvalues --- 0.25173 0.25854 0.26251 0.26830 0.27500 Eigenvalues --- 0.28260 0.29576 0.29945 0.31103 0.31753 Eigenvalues --- 0.32476 0.32581 0.34031 0.34574 0.34696 Eigenvalues --- 0.34786 0.34813 0.35015 0.35098 0.35304 Eigenvalues --- 0.35513 0.35546 0.35604 0.35624 0.35650 Eigenvalues --- 0.35696 0.35735 0.35799 0.36136 0.36222 Eigenvalues --- 0.36458 0.40745 0.42242 0.42719 0.42859 Eigenvalues --- 0.43328 0.44239 0.45638 0.46339 0.46443 Eigenvalues --- 0.46973 0.47295 0.47832 0.47972 0.48158 Eigenvalues --- 0.48824 0.49487 0.49879 0.51130 0.52601 Eigenvalues --- 0.53002 0.54230 0.55501 0.56608 0.61895 Eigenvalues --- 0.64240 0.66713 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.31532713D-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= 1.21566586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13170 -0.00000 0.00000 -0.00001 -0.00001 3.13169 D5 -2.81383 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38824 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 0.00000 0.00000 0.00001 0.00001 3.11540 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00001 0.00001 -0.97964 D11 1.10998 0.00000 0.00000 0.00001 0.00001 1.11000 D12 -3.11383 0.00000 0.00000 0.00001 0.00001 -3.11382 D13 2.12969 0.00000 0.00000 0.00002 0.00002 2.12971 D14 -2.06387 0.00000 0.00000 0.00002 0.00002 -2.06384 D15 -0.00449 0.00000 0.00000 0.00002 0.00002 -0.00447 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 -0.00000 0.00000 -0.00001 -0.00001 -3.11646 D19 0.03061 0.00000 0.00000 -0.00001 -0.00001 0.03060 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D22 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 0.00000 0.00000 0.00001 0.00001 -0.91214 D31 1.25636 0.00000 0.00000 0.00001 0.00001 1.25638 D32 -2.97870 0.00000 0.00000 0.00001 0.00001 -2.97868 D33 -2.98154 0.00000 0.00000 0.00001 0.00001 -2.98153 D34 -0.81302 0.00000 0.00000 0.00001 0.00001 -0.81301 D35 1.23510 0.00000 0.00000 0.00001 0.00001 1.23511 D36 1.18126 0.00000 0.00000 0.00001 0.00001 1.18127 D37 -2.93341 0.00000 0.00000 0.00001 0.00001 -2.93340 D38 -0.88528 0.00000 0.00000 0.00001 0.00001 -0.88527 D39 1.16857 -0.00000 0.00000 -0.00000 -0.00000 1.16856 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91751 D41 -3.01942 0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 -0.00000 -0.00000 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03989 0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 0.00000 0.00000 -0.00000 -0.00000 1.14136 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06678 -0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07383 -0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 -0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 -0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06141 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02768 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94439 0.00000 0.00000 0.00001 0.00001 1.94440 D64 -1.22741 0.00000 0.00000 0.00001 0.00001 -1.22739 D65 -2.15642 0.00000 0.00000 0.00001 0.00001 -2.15641 D66 0.95496 0.00000 0.00000 0.00001 0.00001 0.95498 D67 -0.09381 0.00000 0.00000 0.00001 0.00001 -0.09380 D68 3.01758 0.00000 0.00000 0.00001 0.00001 3.01759 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00723 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D88 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03209 0.00000 0.00000 0.00009 0.00009 -3.03200 D90 0.11019 0.00000 0.00000 0.00009 0.00009 0.11028 D91 0.11471 0.00000 0.00000 0.00009 0.00009 0.11481 D92 -3.02619 0.00000 0.00000 0.00009 0.00009 -3.02610 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13584 D102 0.01305 0.00000 0.00000 0.00001 0.00001 0.01306 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 0.00000 0.00000 -0.00001 -0.00001 3.13162 D112 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.862520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748002 -1.742106 2.564955 2 9 0 -3.544084 -1.096304 1.742077 3 9 0 -7.012080 -1.095448 -1.396265 4 8 0 -0.865238 0.259237 -1.277731 5 7 0 -2.115847 2.041381 0.697981 6 7 0 1.541437 -1.027603 0.241454 7 7 0 -1.825194 2.732944 -0.428598 8 7 0 -3.466518 3.760654 0.715327 9 7 0 8.631448 0.989134 -1.646278 10 6 0 -1.554564 -0.222026 -0.147406 11 6 0 -0.891113 -1.573641 0.259083 12 6 0 -1.418850 0.803645 1.001152 13 6 0 -3.034127 -0.459196 -0.479890 14 6 0 -0.807403 -2.533742 -0.931444 15 6 0 0.474798 -1.398883 0.874056 16 6 0 -3.958745 -0.882445 0.470420 17 6 0 -3.520412 -0.262432 -1.771214 18 6 0 2.647321 -0.984048 1.066489 19 6 0 -5.295156 -1.103951 0.198091 20 6 0 -4.854934 -0.471519 -2.097390 21 6 0 -3.096780 2.668771 1.361309 22 6 0 2.403774 -1.338326 2.362190 23 6 0 -5.719140 -0.888638 -1.101599 24 6 0 3.943454 -0.568811 0.499218 25 6 0 -2.662864 3.751173 -0.373907 26 6 0 5.124086 -0.627949 1.248150 27 6 0 4.002204 -0.102728 -0.818171 28 6 0 6.330483 -0.227894 0.702085 29 6 0 5.204146 0.298966 -1.375112 30 6 0 6.375544 0.238924 -0.615438 31 6 0 7.623693 0.653873 -1.186109 32 1 0 -1.536255 -2.013704 1.023182 33 1 0 -0.361574 1.030391 1.145468 34 1 0 -1.832989 0.414647 1.929539 35 1 0 -0.149585 -2.126566 -1.698750 36 1 0 -1.795157 -2.698609 -1.365877 37 1 0 -0.410400 -3.497934 -0.606860 38 1 0 -1.056861 1.213232 -1.356975 39 1 0 -2.821410 0.056139 -2.533930 40 1 0 -5.975927 -1.431705 0.973087 41 1 0 -5.224444 -0.316809 -3.103679 42 1 0 -3.499143 2.303554 2.295325 43 1 0 3.089947 -1.379106 3.194274 44 1 0 -2.689046 4.508808 -1.144083 45 1 0 5.108154 -0.995949 2.267394 46 1 0 3.089241 -0.058899 -1.398310 47 1 0 7.239656 -0.278099 1.289783 48 1 0 5.240051 0.660418 -2.396295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417713 0.000000 3 F 8.736607 4.677198 0.000000 4 O 4.623218 4.258279 6.295465 0.000000 5 N 5.099216 3.602091 6.180506 2.939983 0.000000 6 N 2.557090 5.302746 8.709155 3.123454 4.796124 7 N 5.967309 4.725415 6.518953 2.785996 1.353484 8 N 7.173818 4.964904 6.372720 4.795712 2.186438 9 N 9.345741 12.809121 15.783788 9.531822 11.050209 10 C 3.869025 2.879704 5.666304 1.408694 2.480469 11 C 2.834100 3.076585 6.358858 2.392051 3.842003 12 C 3.690742 2.945403 6.374824 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912646 14 C 3.907783 4.086975 6.386139 2.814958 5.029791 15 C 1.746877 4.122672 7.829417 3.029066 4.310204 16 C 5.222984 1.354544 3.585072 3.732191 3.463641 17 C 6.261880 3.610971 3.609189 2.750565 3.657496 18 C 2.535244 6.229166 9.969032 4.402181 5.654802 19 C 6.521430 2.334567 2.343047 4.864207 4.500112 20 C 7.398969 4.104898 2.352476 4.138057 4.650953 21 C 5.973855 3.810623 6.091233 4.213094 1.340093 22 C 1.716314 5.984992 10.141168 5.146617 5.883791 23 C 7.483044 3.586151 1.342123 4.990891 4.980684 24 C 3.981809 7.608296 11.130765 5.192950 6.600587 25 C 7.102607 5.362086 6.591709 4.030133 2.090827 26 C 4.703768 8.694854 12.429723 6.560425 7.735932 27 C 4.972216 8.030475 11.074030 4.902470 6.657813 28 C 6.076777 9.967085 13.534390 7.478995 8.745863 29 C 6.288666 9.391228 12.295569 6.070296 7.804872 30 C 6.760814 10.282982 13.476599 7.271037 8.779388 31 C 8.190624 11.677184 14.741443 8.498594 10.016667 32 H 2.769234 2.321596 6.056532 3.303138 4.109184 33 H 3.306485 3.873905 7.430264 2.592344 2.073601 34 H 3.422989 2.290406 6.337534 3.353696 2.059857 35 H 4.374089 4.941999 6.946117 2.526157 5.194448 36 H 4.778493 3.909668 5.457777 3.101833 5.179754 37 H 3.805947 4.594051 7.069461 3.843602 5.940974 38 H 5.231930 4.596124 6.387189 0.976272 2.455632 39 H 6.478659 4.487161 4.492454 2.333644 3.858012 40 H 6.916763 2.572489 2.607779 5.834775 5.199829 41 H 8.356733 5.187732 2.591753 4.761154 5.447665 42 H 5.871823 3.444871 6.125502 4.887066 2.129260 43 H 2.452044 6.797001 11.099751 6.190839 6.710552 44 H 8.040161 6.362255 7.082366 4.626337 3.132084 45 H 4.433534 8.668752 12.662242 7.058670 7.992161 46 H 4.901230 7.412101 10.154365 3.969087 5.991540 47 H 6.775762 10.824190 14.525663 8.518813 9.656897 48 H 7.110881 9.867787 12.417642 6.219862 8.098817 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944895 2.249154 0.000000 9 N 7.609140 10.670754 12.634052 0.000000 10 C 3.222637 2.980631 4.501290 10.366695 0.000000 11 C 2.493145 4.460055 5.941007 10.043774 1.559572 12 C 3.562851 2.435466 3.608121 10.394795 1.545835 13 C 4.666821 3.413783 4.407112 11.812864 1.534895 14 C 3.026746 5.387647 7.028667 10.100175 2.552841 15 C 1.294509 4.904984 6.494612 8.864854 2.558650 16 C 5.506859 4.293170 4.675535 12.903339 2.568647 17 C 5.500785 3.694409 4.729800 12.216780 2.550087 18 C 1.380419 6.004558 7.746905 6.860199 4.439601 19 C 6.837158 5.211060 5.222627 14.203275 3.858652 20 C 6.833227 4.715164 5.267861 13.572749 3.841501 21 C 6.035753 2.196546 1.321442 12.223669 3.607126 22 C 2.310345 6.499840 7.948087 7.763299 4.817950 23 C 7.385058 5.360187 5.476444 14.483165 4.324182 24 C 2.458987 6.711165 8.584792 5.385873 5.546764 25 C 6.394647 1.319648 1.353654 11.696549 4.131094 26 C 3.742797 7.899341 9.661377 4.826412 6.834963 27 C 2.834356 6.492409 8.547464 4.827817 5.598378 28 C 4.877158 8.749862 10.577803 3.505767 7.930677 29 C 4.217642 7.498784 9.567321 3.506602 6.889039 30 C 5.070202 8.573632 10.537537 2.591244 7.957270 31 C 6.469864 9.704527 11.673060 1.157465 9.278282 32 H 3.325009 4.972104 6.096220 10.932759 2.140262 33 H 2.945171 2.741999 4.156926 9.416474 2.159467 34 H 4.039365 3.306868 3.916439 11.073434 2.190108 35 H 2.798512 5.294884 7.175595 9.317557 2.829825 36 H 4.063082 5.511911 6.989058 11.063099 2.770563 37 H 3.260651 6.391969 7.985933 10.147373 3.500255 38 H 3.785164 1.939522 4.073112 9.695217 1.941837 39 H 5.283152 3.548261 4.969634 11.525032 2.716206 40 H 7.563686 6.044634 5.772709 15.036520 4.718822 41 H 7.581049 5.292632 5.856689 13.993400 4.713444 42 H 6.381414 3.225869 2.149558 12.822447 4.015828 43 H 3.352698 7.361574 8.691924 7.729666 5.837563 44 H 7.104122 2.100440 2.149791 11.865660 4.966005 45 H 4.102061 8.321319 9.927698 5.627697 7.128957 46 H 2.454162 5.734667 7.876192 5.645876 4.812099 47 H 5.842127 9.705191 11.457036 3.487609 8.911059 48 H 4.846326 7.621344 9.751820 3.488861 7.211310 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076677 0.000000 15 C 1.508127 2.907436 3.876692 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823998 4.481733 17 C 3.571356 3.638557 1.393810 3.636548 4.924497 18 C 3.676961 4.442281 5.911481 4.281168 2.220129 19 C 4.429438 4.394267 2.446961 4.843561 5.816897 20 C 4.741256 4.799342 2.435528 4.689851 6.172158 21 C 4.906926 2.534533 3.630167 6.128956 5.435015 22 C 3.915956 4.588346 6.198472 4.752757 2.437039 23 C 5.062660 5.077192 2.789307 5.182709 6.521382 24 C 4.943722 5.557866 7.046795 5.336514 3.586237 25 C 5.647426 3.482280 4.228035 6.576757 6.158361 26 C 6.168890 6.702274 8.340926 6.600396 4.727596 27 C 5.221936 5.789583 7.053472 5.390267 4.121437 28 C 7.359262 7.823405 9.441742 7.676898 5.974097 29 C 6.582510 7.054460 8.321381 6.660315 5.505286 30 C 7.540192 7.980279 9.436507 7.705989 6.302365 31 C 8.919211 9.304522 10.739032 9.017157 7.717823 32 H 1.092570 2.819880 2.630464 2.149937 2.108217 33 H 2.801263 1.090904 3.464563 4.149141 2.583516 34 H 2.762398 1.088456 2.830492 4.234388 3.119105 35 H 2.165341 4.181703 3.547721 1.089622 2.745671 36 H 2.173325 4.243844 2.708318 1.091592 3.443731 37 H 2.164220 4.701729 4.016714 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779301 3.761200 39 H 3.766053 3.875919 2.128356 3.651256 4.959481 40 H 5.136660 5.075877 3.422148 5.617416 6.451569 41 H 5.627215 5.708555 3.420823 5.398486 7.033820 42 H 5.097130 2.872669 3.943456 6.407568 5.614290 43 H 4.949953 5.468404 7.200695 5.791724 3.496113 44 H 6.495970 4.465833 5.024072 7.292688 6.998829 45 H 6.352815 6.887938 8.610019 6.898636 4.855073 46 H 4.569969 5.179216 6.204786 4.639681 3.714097 47 H 8.297601 8.730590 10.426657 8.647365 6.869664 48 H 7.045085 7.476905 8.566690 6.994293 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633681 6.827460 0.000000 19 C 1.381747 2.781373 7.990709 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761355 4.310929 6.813567 4.518779 4.991505 22 C 6.653440 7.303325 1.365162 8.000737 8.563180 23 C 2.360142 2.382209 8.643342 1.383949 1.382910 24 C 7.908473 7.807562 1.474510 9.258995 9.174065 25 C 4.884936 4.335537 7.259140 5.552330 5.060305 26 C 9.119619 9.163924 2.508819 10.482834 10.526060 27 C 8.102168 7.584428 2.482817 9.406176 8.956635 28 C 10.312629 10.156699 3.777598 11.669489 11.532995 29 C 9.421268 8.751570 3.760970 10.708805 10.114367 30 C 10.451511 9.975827 4.268980 11.775840 11.350091 31 C 11.800730 11.197010 5.702742 13.111165 12.562368 32 H 2.730156 3.848698 4.308639 3.954462 4.809359 33 H 4.129681 4.489619 3.621830 5.458312 5.741267 34 H 2.886228 4.123276 4.772251 4.158203 5.112103 35 H 4.556625 3.852625 4.095678 5.578589 5.003839 36 H 3.369206 3.012600 5.347124 4.151978 3.854513 37 H 4.537848 4.636417 4.297601 5.499086 5.579852 38 H 4.018976 2.901425 4.941880 5.074517 4.220422 39 H 3.346728 1.082510 6.629633 3.863828 2.145742 40 H 2.150206 3.863669 8.635365 1.082354 3.406818 41 H 3.833552 2.163827 8.933095 3.395037 1.083093 42 H 3.700284 4.808479 7.077950 4.385789 5.369836 43 H 7.572986 8.342654 2.208949 8.908579 9.588877 44 H 5.769260 4.883564 7.970879 6.332165 5.513939 45 H 9.243952 9.555132 2.738250 10.607665 10.889880 46 H 7.337880 6.623291 2.669538 8.598764 7.985542 47 H 11.244589 11.187002 4.651642 12.609336 12.561428 48 H 9.757885 8.831086 4.627893 10.992471 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878567 0.000000 23 C 5.059431 8.842046 0.000000 24 C 7.796797 2.536421 9.799522 0.000000 25 C 2.090658 7.685054 5.603410 7.941539 0.000000 26 C 8.857980 3.024205 11.097965 1.399388 9.079888 27 C 7.926343 3.767808 9.757178 1.398642 7.711878 28 C 9.884257 4.405457 12.201773 2.419770 9.892978 29 C 9.055901 4.948761 10.991059 2.419813 8.649277 30 C 9.976803 5.208545 12.156855 2.794630 9.699848 31 C 11.201683 6.618674 13.431965 4.228409 10.773402 32 H 4.947235 4.215792 4.824623 5.691174 6.037790 33 H 3.195658 3.839060 6.118455 4.637710 3.873898 34 H 2.645965 4.605460 5.097893 6.031609 4.138474 35 H 6.406651 4.861296 5.736636 4.900065 6.528368 36 H 6.159588 5.777532 4.329373 6.398928 6.583054 37 H 7.008464 4.625877 5.935984 5.362762 7.594565 38 H 3.697152 5.684948 5.120539 5.623547 3.160192 39 H 4.698357 7.295141 3.367642 7.440023 4.283003 40 H 5.025346 8.494570 2.159903 9.968112 6.297063 41 H 5.777261 9.439753 2.140102 9.853666 5.528275 42 H 1.080585 6.936295 5.163097 8.177330 3.149565 43 H 7.617130 1.079287 9.813006 2.940813 8.493910 44 H 3.135119 8.509979 6.189968 8.513091 1.080679 45 H 9.031728 2.727615 11.339838 2.159958 9.481580 46 H 7.302228 4.030901 8.852348 2.142500 6.975153 47 H 10.748538 5.065560 13.191734 3.402125 10.819556 48 H 9.362469 5.889195 11.143593 3.402376 8.723467 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073276 7.518860 8.387847 33 H 5.731763 4.917560 6.823745 6.153499 7.008279 34 H 7.067687 6.470477 8.280204 7.775306 8.595802 35 H 6.224281 4.701988 7.166606 5.886458 7.024701 36 H 7.680930 6.375577 8.741106 7.614183 8.715080 37 H 6.504492 5.571639 7.605656 6.821275 7.746821 38 H 6.955625 5.255112 7.803167 6.327434 7.532582 39 H 8.826269 7.037811 9.711314 8.112422 9.396702 40 H 11.132474 10.224377 12.368117 11.554363 12.564762 41 H 11.230641 9.507914 12.165857 10.588797 11.876865 42 H 9.167898 8.470788 10.274638 9.655968 10.499746 43 H 2.913650 4.308256 4.247042 5.307075 5.284607 44 H 9.651636 8.132977 10.353578 8.948666 10.033851 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327215 3.265171 0.000000 34 H 9.959585 2.608912 1.777350 0.000000 35 H 8.271487 3.056879 4.254515 4.738786 0.000000 36 H 9.999310 2.498746 4.718840 4.533603 1.773681 37 H 9.061992 2.475384 4.855797 4.874974 1.772259 38 H 8.700235 4.038327 2.603666 3.470057 3.477673 39 H 10.548654 4.311487 4.531880 4.585637 3.549701 40 H 13.927004 4.477937 6.132910 4.635488 6.447310 41 H 13.026663 5.789057 6.596795 6.113123 5.568055 42 H 11.771122 4.910192 3.575955 2.545160 6.840916 43 H 6.623867 5.149573 4.681483 5.390028 5.915653 44 H 11.009763 6.969155 4.770593 5.190582 7.126339 45 H 4.580014 6.836085 5.939924 7.091079 6.682246 46 H 4.595034 5.574953 4.423289 5.960468 3.854284 47 H 2.673218 8.949861 7.714381 9.121518 8.182240 48 H 2.673265 8.047488 6.637708 8.294645 6.107538 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980912 4.814112 0.000000 39 H 3.163254 4.707229 2.416138 0.000000 40 H 4.955263 6.143340 6.051619 4.946092 0.000000 41 H 4.522492 6.287184 4.770823 2.497654 4.292754 42 H 6.428810 7.184725 4.526902 5.369534 4.672786 43 H 6.811778 5.584844 6.680576 8.355621 9.334159 44 H 7.266023 8.341988 3.683772 4.666418 7.111659 45 H 7.984699 6.706393 7.484914 9.329394 11.167899 46 H 5.552159 4.969995 4.337070 6.019856 9.470237 47 H 9.723130 8.513986 8.835247 10.768359 13.269617 48 H 7.863776 7.240274 6.406004 8.085249 11.896549 41 42 43 44 45 41 H 0.000000 42 H 6.244374 0.000000 43 H 10.484359 7.601724 0.000000 44 H 5.792654 4.165204 9.321246 0.000000 45 H 11.665001 9.218084 2.253680 10.135919 0.000000 46 H 8.490710 7.913970 4.778575 7.370018 4.288527 47 H 13.215816 11.090440 4.696742 11.287927 2.452414 48 H 10.533804 10.054089 6.327485 8.902175 4.950852 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2998285369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3514 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2015 886. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003047 -0.000001997 2 9 0.000000421 -0.000002143 -0.000000406 3 9 -0.000000083 0.000001322 0.000000407 4 8 -0.000000225 0.000001399 0.000000594 5 7 0.000000145 -0.000001059 0.000002711 6 7 0.000000087 -0.000000298 -0.000001412 7 7 0.000000073 0.000000447 0.000003597 8 7 -0.000000086 -0.000001066 0.000005160 9 7 -0.000000339 0.000002194 -0.000000703 10 6 0.000000003 0.000000293 0.000000019 11 6 0.000000115 -0.000000501 -0.000001359 12 6 0.000000151 -0.000001138 0.000001418 13 6 -0.000000118 0.000000371 0.000000265 14 6 -0.000000084 0.000000919 -0.000002707 15 6 0.000000241 -0.000000882 -0.000001619 16 6 -0.000000030 -0.000000743 -0.000000030 17 6 -0.000000489 0.000001845 0.000000437 18 6 0.000000215 -0.000001167 -0.000001595 19 6 0.000000333 -0.000000448 0.000000146 20 6 -0.000000355 0.000002205 0.000000663 21 6 0.000000045 -0.000001446 0.000003909 22 6 0.000000593 -0.000002580 -0.000001967 23 6 -0.000000473 0.000001019 0.000000120 24 6 0.000000146 -0.000000435 -0.000001338 25 6 -0.000000303 0.000000178 0.000005148 26 6 0.000000354 -0.000001257 -0.000001639 27 6 -0.000000133 0.000001108 -0.000001127 28 6 0.000000171 -0.000000678 -0.000001289 29 6 -0.000000457 0.000001723 -0.000000711 30 6 -0.000000142 0.000000958 -0.000001165 31 6 -0.000000338 0.000001610 -0.000000676 32 1 0.000000315 -0.000001175 -0.000001885 33 1 0.000000202 -0.000001366 0.000001331 34 1 0.000000402 -0.000002271 0.000000939 35 1 -0.000000283 0.000001926 -0.000002294 36 1 -0.000000165 0.000001488 -0.000002574 37 1 -0.000000040 0.000000684 -0.000003787 38 1 -0.000000352 0.000001506 0.000001694 39 1 -0.000000531 0.000002775 0.000000814 40 1 0.000000231 -0.000001373 -0.000000244 41 1 -0.000000691 0.000003323 0.000000844 42 1 0.000000411 -0.000002791 0.000003476 43 1 0.000000755 -0.000003581 -0.000002153 44 1 -0.000000384 0.000001140 0.000005840 45 1 0.000000550 -0.000002372 -0.000002172 46 1 -0.000000242 0.000001687 -0.000000595 47 1 0.000000305 -0.000001222 -0.000001768 48 1 -0.000000550 0.000002916 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001591 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 0.000000056 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= 7.55D-11 DEPred=-4.86D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00135 0.00265 0.00298 0.00360 0.00560 Eigenvalues --- 0.00727 0.01019 0.01293 0.01536 0.01585 Eigenvalues --- 0.01845 0.01925 0.02063 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02217 0.02222 Eigenvalues --- 0.02234 0.02240 0.02264 0.02271 0.02291 Eigenvalues --- 0.02303 0.02308 0.02317 0.02352 0.02506 Eigenvalues --- 0.02534 0.02899 0.02971 0.03434 0.03931 Eigenvalues --- 0.04944 0.05114 0.05509 0.05599 0.05687 Eigenvalues --- 0.05876 0.05912 0.06703 0.06858 0.07424 Eigenvalues --- 0.07683 0.08267 0.08480 0.09395 0.12590 Eigenvalues --- 0.14652 0.15131 0.15576 0.15982 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16012 0.16016 Eigenvalues --- 0.16063 0.16101 0.16143 0.16653 0.17236 Eigenvalues --- 0.18028 0.19290 0.20838 0.21967 0.22370 Eigenvalues --- 0.22791 0.23183 0.23418 0.24050 0.24266 Eigenvalues --- 0.24332 0.24626 0.24889 0.24997 0.25079 Eigenvalues --- 0.25204 0.25830 0.26259 0.26868 0.27537 Eigenvalues --- 0.28459 0.29576 0.29897 0.31365 0.31860 Eigenvalues --- 0.32495 0.32843 0.34012 0.34574 0.34693 Eigenvalues --- 0.34766 0.34806 0.34999 0.35105 0.35363 Eigenvalues --- 0.35515 0.35551 0.35603 0.35642 0.35650 Eigenvalues --- 0.35705 0.35744 0.35798 0.36214 0.36223 Eigenvalues --- 0.36388 0.40702 0.42223 0.42854 0.43044 Eigenvalues --- 0.43313 0.44453 0.45648 0.46319 0.46516 Eigenvalues --- 0.46941 0.47238 0.47837 0.48029 0.48184 Eigenvalues --- 0.48775 0.49438 0.49967 0.51098 0.52836 Eigenvalues --- 0.53057 0.54124 0.55549 0.56565 0.61977 Eigenvalues --- 0.64199 0.66467 1.30365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.32816339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68434 0.31566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 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-3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.146557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742116 2.564951 2 9 0 -3.544086 -1.096305 1.742074 3 9 0 -7.012078 -1.095445 -1.396271 4 8 0 -0.865237 0.259244 -1.277727 5 7 0 -2.115850 2.041380 0.697990 6 7 0 1.541438 -1.027600 0.241453 7 7 0 -1.825194 2.732950 -0.428585 8 7 0 -3.466527 3.760648 0.715336 9 7 0 8.631449 0.989126 -1.646284 10 6 0 -1.554564 -0.222022 -0.147405 11 6 0 -0.891113 -1.573638 0.259082 12 6 0 -1.418851 0.803645 1.001157 13 6 0 -3.034127 -0.459193 -0.479891 14 6 0 -0.807403 -2.533737 -0.931446 15 6 0 0.474799 -1.398882 0.874055 16 6 0 -3.958745 -0.882443 0.470417 17 6 0 -3.520410 -0.262426 -1.771215 18 6 0 2.647322 -0.984050 1.066488 19 6 0 -5.295156 -1.103950 0.198087 20 6 0 -4.854932 -0.471513 -2.097393 21 6 0 -3.096789 2.668763 1.361315 22 6 0 2.403777 -1.338335 2.362186 23 6 0 -5.719138 -0.888635 -1.101604 24 6 0 3.943456 -0.568812 0.499217 25 6 0 -2.662868 3.751175 -0.373893 26 6 0 5.124082 -0.627919 1.248159 27 6 0 4.002211 -0.102760 -0.818184 28 6 0 6.330479 -0.227865 0.702093 29 6 0 5.204153 0.298932 -1.375126 30 6 0 6.375546 0.238920 -0.615441 31 6 0 7.623695 0.653867 -1.186113 32 1 0 -1.536255 -2.013702 1.023181 33 1 0 -0.361576 1.030392 1.145474 34 1 0 -1.832991 0.414642 1.929543 35 1 0 -0.149583 -2.126562 -1.698751 36 1 0 -1.795157 -2.698601 -1.365881 37 1 0 -0.410403 -3.497931 -0.606863 38 1 0 -1.056859 1.213240 -1.356968 39 1 0 -2.821408 0.056147 -2.533929 40 1 0 -5.975928 -1.431706 0.973081 41 1 0 -5.224441 -0.316801 -3.103682 42 1 0 -3.499155 2.303541 2.295328 43 1 0 3.089951 -1.379122 3.194269 44 1 0 -2.689049 4.508813 -1.144066 45 1 0 5.108147 -0.995890 2.267413 46 1 0 3.089251 -0.058954 -1.398330 47 1 0 7.239649 -0.278046 1.289799 48 1 0 5.240061 0.660358 -2.396318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417719 0.000000 3 F 8.736609 4.677198 0.000000 4 O 4.623220 4.258279 6.295466 0.000000 5 N 5.099221 3.602088 6.180506 2.939983 0.000000 6 N 2.557090 5.302747 8.709155 3.123453 4.796126 7 N 5.967313 4.725414 6.518956 2.785998 1.353484 8 N 7.173825 4.964896 6.372712 4.795711 2.186438 9 N 9.345741 12.809123 15.783786 9.531821 11.050218 10 C 3.869028 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690747 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912645 14 C 3.907781 4.086974 6.386137 2.814960 5.029791 15 C 1.746877 4.122674 7.829417 3.029067 4.310205 16 C 5.222988 1.354544 3.585071 3.732191 3.463639 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229169 9.969032 4.402180 5.654806 19 C 6.521433 2.334567 2.343047 4.864207 4.500110 20 C 7.398971 4.104898 2.352476 4.138058 4.650953 21 C 5.973862 3.810615 6.091227 4.213093 1.340094 22 C 1.716314 5.984996 10.141169 5.146618 5.883796 23 C 7.483047 3.586152 1.342122 4.990892 4.980684 24 C 3.981810 7.608299 11.130765 5.192950 6.600591 25 C 7.102612 5.362081 6.591707 4.030133 2.090827 26 C 4.703768 8.694853 12.429721 6.560420 7.735921 27 C 4.972217 8.030482 11.074031 4.902477 6.657837 28 C 6.076777 9.967085 13.534388 7.478991 8.745855 29 C 6.288667 9.391235 12.295569 6.070301 7.804894 30 C 6.760815 10.282985 13.476598 7.271037 8.779394 31 C 8.190625 11.677187 14.741442 8.498593 10.016675 32 H 2.769234 2.321596 6.056532 3.303138 4.109181 33 H 3.306491 3.873904 7.430264 2.592344 2.073601 34 H 3.422994 2.290404 6.337534 3.353696 2.059856 35 H 4.374085 4.941999 6.946116 2.526161 5.194451 36 H 4.778491 3.909667 5.457774 3.101833 5.179752 37 H 3.805943 4.594048 7.069456 3.843605 5.940973 38 H 5.231932 4.596124 6.387191 0.976272 2.455633 39 H 6.478660 4.487161 4.492454 2.333644 3.858013 40 H 6.916767 2.572489 2.607778 5.834776 5.199827 41 H 8.356735 5.187733 2.591753 4.761155 5.447666 42 H 5.871831 3.444860 6.125491 4.887064 2.129260 43 H 2.452044 6.797007 11.099753 6.190841 6.710560 44 H 8.040165 6.362251 7.082365 4.626337 3.132084 45 H 4.433534 8.668748 12.662241 7.058661 7.992136 46 H 4.901231 7.412111 10.154367 3.969102 5.991581 47 H 6.775762 10.824187 14.525661 8.518805 9.656880 48 H 7.110882 9.867795 12.417643 6.219872 8.098851 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944897 2.249154 0.000000 9 N 7.609139 10.670759 12.634066 0.000000 10 C 3.222637 2.980632 4.501288 10.366696 0.000000 11 C 2.493145 4.460056 5.941005 10.043773 1.559572 12 C 3.562852 2.435466 3.608121 10.394801 1.545835 13 C 4.666821 3.413785 4.407107 11.812865 1.534895 14 C 3.026747 5.387649 7.028665 10.100173 2.552841 15 C 1.294509 4.904985 6.494613 8.864854 2.558650 16 C 5.506860 4.293171 4.675528 12.903340 2.568647 17 C 5.500784 3.694414 4.729796 12.216779 2.550087 18 C 1.380419 6.004559 7.746910 6.860199 4.439602 19 C 6.837158 5.211061 5.222619 14.203275 3.858652 20 C 6.833226 4.715169 5.267855 13.572746 3.841501 21 C 6.035755 2.196546 1.321441 12.223682 3.607123 22 C 2.310345 6.499843 7.948095 7.763299 4.817952 23 C 7.385058 5.360190 5.476437 14.483164 4.324182 24 C 2.458987 6.711167 8.584799 5.385873 5.546765 25 C 6.394648 1.319648 1.353654 11.696560 4.131093 26 C 3.742799 7.899326 9.661366 4.826412 6.834959 27 C 2.834354 6.492433 8.547494 4.827817 5.598385 28 C 4.877159 8.749850 10.577795 3.505767 7.930674 29 C 4.217641 7.498807 9.567351 3.506602 6.889045 30 C 5.070201 8.573636 10.537549 2.591244 7.957271 31 C 6.469863 9.704532 11.673073 1.157465 9.278283 32 H 3.325009 4.972103 6.096215 10.932759 2.140262 33 H 2.945173 2.741997 4.156927 9.416481 2.159467 34 H 4.039366 3.306868 3.916439 11.073440 2.190108 35 H 2.798511 5.294889 7.175596 9.317553 2.829827 36 H 4.063082 5.511912 6.989052 11.063095 2.770562 37 H 3.260654 6.391971 7.985930 10.147373 3.500255 38 H 3.785163 1.939524 4.073112 9.695217 1.941837 39 H 5.283150 3.548266 4.969632 11.525029 2.716205 40 H 7.563687 6.044636 5.772700 15.036521 4.718822 41 H 7.581048 5.292637 5.856685 13.993397 4.713444 42 H 6.381416 3.225870 2.149558 12.822462 4.015824 43 H 3.352698 7.361580 8.691936 7.729667 5.837566 44 H 7.104122 2.100440 2.149791 11.865669 4.966004 45 H 4.102064 8.321290 9.927670 5.627697 7.128950 46 H 2.454158 5.734710 7.876241 5.645876 4.812112 47 H 5.842129 9.705169 11.457018 3.487609 8.911053 48 H 4.846324 7.621380 9.751865 3.488861 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076677 0.000000 15 C 1.508127 2.907437 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823997 4.481735 17 C 3.571356 3.638558 1.393810 3.636547 4.924498 18 C 3.676961 4.442284 5.911482 4.281168 2.220129 19 C 4.429438 4.394267 2.446961 4.843559 5.816898 20 C 4.741256 4.799343 2.435528 4.689850 6.172159 21 C 4.906923 2.534533 3.630162 6.128953 5.435016 22 C 3.915956 4.588351 6.198475 4.752755 2.437039 23 C 5.062659 5.077192 2.789307 5.182708 6.521383 24 C 4.943723 5.557870 7.046795 5.336514 3.586238 25 C 5.647425 3.482279 4.228033 6.576757 6.158361 26 C 6.168893 6.702265 8.340923 6.600404 4.727597 27 C 5.221935 5.789601 7.053477 5.390256 4.121436 28 C 7.359264 7.823399 9.441740 7.676904 5.974098 29 C 6.582509 7.054476 8.321385 6.660305 5.505286 30 C 7.540192 7.980283 9.436508 7.705987 6.302365 31 C 8.919211 9.304527 10.739033 9.017155 7.717823 32 H 1.092570 2.819878 2.630464 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149142 2.583517 34 H 2.762396 1.088455 2.830492 4.234387 3.119106 35 H 2.165341 4.181705 3.547723 1.089622 2.745669 36 H 2.173325 4.243843 2.708316 1.091592 3.443731 37 H 2.164220 4.701729 4.016713 1.092077 2.717114 38 H 3.225799 2.420653 2.734207 3.779304 3.761199 39 H 3.766052 3.875920 2.128356 3.651256 4.959480 40 H 5.136660 5.075877 3.422148 5.617415 6.451570 41 H 5.627215 5.708556 3.420823 5.398485 7.033820 42 H 5.097126 2.872669 3.943448 6.407563 5.614291 43 H 4.949953 5.468410 7.200698 5.791721 3.496113 44 H 6.495969 4.465832 5.024071 7.292689 6.998829 45 H 6.352819 6.887920 8.610014 6.898652 4.855076 46 H 4.569965 5.179247 6.204795 4.639660 3.714095 47 H 8.297604 8.730578 10.426652 8.647376 6.869666 48 H 7.045083 7.476930 8.566696 6.994277 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633683 6.827460 0.000000 19 C 1.381747 2.781373 7.990710 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761348 4.310925 6.813573 4.518771 4.991500 22 C 6.653443 7.303326 1.365162 8.000739 8.563181 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908474 7.807562 1.474511 9.258995 9.174065 25 C 4.884933 4.335537 7.259143 5.552327 5.060305 26 C 9.119617 9.163921 2.508820 10.482833 10.526058 27 C 8.102174 7.584430 2.482817 9.406180 8.956636 28 C 10.312627 10.156696 3.777598 11.669488 11.532992 29 C 9.421272 8.751572 3.760971 10.708808 10.114368 30 C 10.451512 9.975826 4.268980 11.775840 11.350089 31 C 11.800731 11.197009 5.702742 13.111165 12.562366 32 H 2.730156 3.848699 4.308639 3.954462 4.809359 33 H 4.129681 4.489620 3.621833 5.458312 5.741268 34 H 2.886227 4.123276 4.772254 4.158203 5.112104 35 H 4.556626 3.852626 4.095675 5.578589 5.003839 36 H 3.369204 3.012597 5.347123 4.151976 3.854510 37 H 4.537845 4.636415 4.297603 5.499082 5.579849 38 H 4.018977 2.901427 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629631 3.863828 2.145742 40 H 2.150206 3.863669 8.635367 1.082354 3.406818 41 H 3.833552 2.163827 8.933095 3.395037 1.083093 42 H 3.700273 4.808472 7.077957 4.385777 5.369828 43 H 7.572990 8.342656 2.208949 8.908583 9.588879 44 H 5.769257 4.883565 7.970881 6.332162 5.513940 45 H 9.243949 9.555128 2.738252 10.607662 10.889878 46 H 7.337888 6.623297 2.669538 8.598770 7.985545 47 H 11.244586 11.186997 4.651642 12.609333 12.561424 48 H 9.757891 8.831090 4.627893 10.992476 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878575 0.000000 23 C 5.059424 8.842048 0.000000 24 C 7.796804 2.536422 9.799522 0.000000 25 C 2.090657 7.685059 5.603408 7.941544 0.000000 26 C 8.857970 3.024204 11.097963 1.399388 9.079874 27 C 7.926371 3.767810 9.757179 1.398642 7.711905 28 C 9.884251 4.405456 12.201771 2.419770 9.892967 29 C 9.055929 4.948763 10.991061 2.419813 8.649304 30 C 9.976814 5.208546 12.156855 2.794630 9.699856 31 C 11.201695 6.618674 13.431964 4.228409 10.773412 32 H 4.947230 4.215792 4.824624 5.691175 6.037787 33 H 3.195659 3.839066 6.118455 4.637714 3.873898 34 H 2.645965 4.605465 5.097894 6.031612 4.138473 35 H 6.406651 4.861292 5.736636 4.900062 6.528372 36 H 6.159582 5.777531 4.329370 6.398927 6.583052 37 H 7.008460 4.625875 5.935980 5.362764 7.594565 38 H 3.697152 5.684949 5.120541 5.623546 3.160193 39 H 4.698354 7.295141 3.367642 7.440022 4.283004 40 H 5.025338 8.494573 2.159903 9.968114 6.297059 41 H 5.777257 9.439754 2.140102 9.853665 5.528276 42 H 1.080585 6.936305 5.163086 8.177339 3.149564 43 H 7.617141 1.079287 9.813009 2.940813 8.493919 44 H 3.135119 8.509983 6.189967 8.513094 1.080679 45 H 9.031704 2.727612 11.339836 2.159958 9.481551 46 H 7.302272 4.030903 8.852352 2.142500 6.975201 47 H 10.748523 5.065559 13.191732 3.402125 10.819535 48 H 9.362509 5.889197 11.143595 3.402376 8.723511 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141410 8.073278 7.518859 8.387847 33 H 5.731752 4.917583 6.823738 6.153519 7.008285 34 H 7.067679 6.470493 8.280199 7.775321 8.595807 35 H 6.224288 4.701974 7.166611 5.886445 7.024697 36 H 7.680938 6.375566 8.741111 7.614173 8.715078 37 H 6.504507 5.571625 7.605669 6.821264 7.746821 38 H 6.955615 5.255124 7.803158 6.327444 7.532582 39 H 8.826265 7.037812 9.711310 8.112422 9.396699 40 H 11.132473 10.224381 12.368117 11.554366 12.564764 41 H 11.230639 9.507914 12.165855 10.588796 11.876863 42 H 9.167891 8.470816 10.274635 9.655995 10.499759 43 H 2.913647 4.308259 4.247041 5.307078 5.284608 44 H 9.651620 8.133005 10.353565 8.948694 10.033858 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327222 3.265169 0.000000 34 H 9.959591 2.608908 1.777350 0.000000 35 H 8.271483 3.056879 4.254517 4.738787 0.000000 36 H 9.999307 2.498747 4.718840 4.533601 1.773681 37 H 9.061992 2.475383 4.855799 4.874971 1.772259 38 H 8.700236 4.038326 2.603665 3.470057 3.477677 39 H 10.548651 4.311487 4.531880 4.585637 3.549702 40 H 13.927005 4.477937 6.132910 4.635488 6.447310 41 H 13.026660 5.789057 6.596796 6.113125 5.568056 42 H 11.771136 4.910185 3.575958 2.545160 6.840914 43 H 6.623868 5.149573 4.681490 5.390035 5.915648 44 H 11.009772 6.969153 4.770591 5.190582 7.126343 45 H 4.580013 6.836090 5.939902 7.091062 6.682260 46 H 4.595033 5.574949 4.423327 5.960495 3.854257 47 H 2.673218 8.949864 7.714367 9.121506 8.182248 48 H 2.673265 8.047485 6.637737 8.294668 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980912 4.814114 0.000000 39 H 3.163252 4.707228 2.416140 0.000000 40 H 4.955261 6.143335 6.051620 4.946092 0.000000 41 H 4.522489 6.287181 4.770826 2.497655 4.292754 42 H 6.428801 7.184718 4.526901 5.369529 4.672774 43 H 6.811775 5.584841 6.680579 8.355622 9.334163 44 H 7.266021 8.341988 3.683772 4.666420 7.111656 45 H 7.984714 6.706420 7.484897 9.329389 11.167898 46 H 5.552138 4.969967 4.337097 6.019860 9.470243 47 H 9.723140 8.514005 8.835233 10.768353 13.269616 48 H 7.863759 7.240254 6.406022 8.085251 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244366 0.000000 43 H 10.484361 7.601738 0.000000 44 H 5.792656 4.165204 9.321254 0.000000 45 H 11.664999 9.218062 2.253673 10.135887 0.000000 46 H 8.490712 7.914012 4.778579 7.370068 4.288527 47 H 13.215813 11.090427 4.696740 11.287903 2.452413 48 H 10.533804 10.054127 6.327489 8.902220 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995988202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2894 1266. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000665 -0.000002895 -0.000001993 2 9 0.000000427 -0.000002176 -0.000000281 3 9 -0.000000302 0.000001299 0.000000331 4 8 -0.000000262 0.000001411 0.000000636 5 7 0.000000063 -0.000000846 0.000002937 6 7 0.000000015 -0.000000256 -0.000001445 7 7 -0.000000213 0.000000380 0.000003715 8 7 -0.000000021 -0.000001023 0.000005192 9 7 -0.000000393 0.000002179 -0.000000634 10 6 -0.000000119 0.000000035 0.000000160 11 6 0.000000088 -0.000000328 -0.000001534 12 6 0.000000206 -0.000001265 0.000001327 13 6 -0.000000116 0.000000375 0.000000329 14 6 -0.000000128 0.000001044 -0.000002586 15 6 0.000000205 -0.000001022 -0.000001675 16 6 0.000000190 -0.000000622 -0.000000384 17 6 -0.000000307 0.000001851 0.000000672 18 6 0.000000421 -0.000001139 -0.000001460 19 6 0.000000056 -0.000000459 -0.000000043 20 6 -0.000000413 0.000002205 0.000000567 21 6 0.000000200 -0.000001720 0.000003769 22 6 0.000000510 -0.000002644 -0.000002015 23 6 -0.000000162 0.000000996 0.000000481 24 6 0.000000106 -0.000000457 -0.000001398 25 6 -0.000000185 0.000000363 0.000004886 26 6 0.000000276 -0.000001246 -0.000001743 27 6 -0.000000144 0.000001065 -0.000000881 28 6 0.000000175 -0.000000573 -0.000001610 29 6 -0.000000290 0.000001754 -0.000000679 30 6 -0.000000135 0.000000904 -0.000000955 31 6 -0.000000305 0.000001622 -0.000000793 32 1 0.000000326 -0.000001252 -0.000001876 33 1 0.000000209 -0.000001344 0.000001354 34 1 0.000000422 -0.000002267 0.000000968 35 1 -0.000000283 0.000001903 -0.000002310 36 1 -0.000000184 0.000001467 -0.000002597 37 1 0.000000015 0.000000641 -0.000003821 38 1 -0.000000353 0.000001484 0.000001692 39 1 -0.000000570 0.000002774 0.000000756 40 1 0.000000277 -0.000001360 -0.000000244 41 1 -0.000000661 0.000003331 0.000000846 42 1 0.000000432 -0.000002777 0.000003457 43 1 0.000000733 -0.000003559 -0.000002149 44 1 -0.000000428 0.000001191 0.000005852 45 1 0.000000537 -0.000002443 -0.000002129 46 1 -0.000000309 0.000001721 -0.000000641 47 1 0.000000280 -0.000001253 -0.000001782 48 1 -0.000000552 0.000002935 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -4.55D-13 DEPred=-1.15D-11 R= 3.97D-02 Trust test= 3.97D-02 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00272 0.00318 0.00368 0.00544 Eigenvalues --- 0.00761 0.01019 0.01290 0.01536 0.01601 Eigenvalues --- 0.01847 0.01918 0.02062 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02216 0.02223 Eigenvalues --- 0.02234 0.02239 0.02264 0.02271 0.02295 Eigenvalues --- 0.02304 0.02308 0.02317 0.02352 0.02509 Eigenvalues --- 0.02536 0.02899 0.03001 0.03408 0.03932 Eigenvalues --- 0.04941 0.05112 0.05512 0.05595 0.05689 Eigenvalues --- 0.05879 0.05905 0.06692 0.06820 0.07426 Eigenvalues --- 0.07688 0.08273 0.08530 0.09395 0.12514 Eigenvalues --- 0.14714 0.14947 0.15570 0.15981 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16011 0.16016 Eigenvalues --- 0.16081 0.16100 0.16138 0.16662 0.17306 Eigenvalues --- 0.17997 0.19310 0.20879 0.21968 0.22363 Eigenvalues --- 0.22787 0.23166 0.23438 0.24029 0.24212 Eigenvalues --- 0.24268 0.24625 0.24881 0.24995 0.25066 Eigenvalues --- 0.25212 0.25851 0.26269 0.26854 0.27543 Eigenvalues --- 0.28438 0.29587 0.29939 0.31327 0.31876 Eigenvalues --- 0.32579 0.32753 0.33982 0.34573 0.34695 Eigenvalues --- 0.34793 0.34807 0.35019 0.35120 0.35367 Eigenvalues --- 0.35514 0.35552 0.35613 0.35626 0.35655 Eigenvalues --- 0.35711 0.35765 0.35803 0.36161 0.36221 Eigenvalues --- 0.36445 0.40784 0.42250 0.42832 0.42888 Eigenvalues --- 0.43328 0.44683 0.45813 0.46309 0.46509 Eigenvalues --- 0.46948 0.47254 0.47807 0.47994 0.48171 Eigenvalues --- 0.48966 0.49500 0.49892 0.51235 0.52785 Eigenvalues --- 0.53017 0.54219 0.55522 0.56574 0.61933 Eigenvalues --- 0.64335 0.66708 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.82213813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31775735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 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D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00001 0.00001 -3.13376 D87 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03203 0.00000 0.00000 0.00006 0.00006 -3.03197 D90 0.11025 0.00000 0.00000 0.00006 0.00006 0.11031 D91 0.11477 0.00000 0.00000 0.00007 0.00007 0.11484 D92 -3.02613 0.00000 0.00000 0.00007 0.00007 -3.02607 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00001 0.00001 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12921 D105 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000036 0.000004 NO Predicted change in Energy=-1.347715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742090 2.564967 2 9 0 -3.544092 -1.096296 1.742076 3 9 0 -7.012069 -1.095461 -1.396287 4 8 0 -0.865233 0.259243 -1.277719 5 7 0 -2.115857 2.041386 0.697985 6 7 0 1.541439 -1.027598 0.241461 7 7 0 -1.825195 2.732953 -0.428589 8 7 0 -3.466546 3.760645 0.715313 9 7 0 8.631449 0.989117 -1.646296 10 6 0 -1.554563 -0.222020 -0.147397 11 6 0 -0.891112 -1.573633 0.259097 12 6 0 -1.418856 0.803653 1.001160 13 6 0 -3.034124 -0.459194 -0.479889 14 6 0 -0.807402 -2.533739 -0.931425 15 6 0 0.474800 -1.398872 0.874067 16 6 0 -3.958746 -0.882442 0.470416 17 6 0 -3.520401 -0.262435 -1.771216 18 6 0 2.647325 -0.984043 1.066493 19 6 0 -5.295155 -1.103954 0.198080 20 6 0 -4.854921 -0.471527 -2.097400 21 6 0 -3.096807 2.668764 1.361299 22 6 0 2.403781 -1.338315 2.362196 23 6 0 -5.719131 -0.888647 -1.101613 24 6 0 3.943458 -0.568811 0.499217 25 6 0 -2.662876 3.751173 -0.373909 26 6 0 5.124097 -0.627985 1.248134 27 6 0 4.002199 -0.102698 -0.818162 28 6 0 6.330493 -0.227933 0.702065 29 6 0 5.204140 0.298992 -1.375107 30 6 0 6.375546 0.238916 -0.615447 31 6 0 7.623695 0.653860 -1.186123 32 1 0 -1.536253 -2.013692 1.023199 33 1 0 -0.361582 1.030403 1.145479 34 1 0 -1.832998 0.414655 1.929547 35 1 0 -0.149588 -2.126566 -1.698736 36 1 0 -1.795158 -2.698611 -1.365855 37 1 0 -0.410396 -3.497929 -0.606837 38 1 0 -1.056856 1.213238 -1.356965 39 1 0 -2.821396 0.056136 -2.533930 40 1 0 -5.975929 -1.431707 0.973073 41 1 0 -5.224425 -0.316822 -3.103692 42 1 0 -3.499179 2.303542 2.295308 43 1 0 3.089956 -1.379091 3.194279 44 1 0 -2.689054 4.508809 -1.144084 45 1 0 5.108171 -0.996011 2.267368 46 1 0 3.089230 -0.058842 -1.398290 47 1 0 7.239673 -0.278167 1.289751 48 1 0 5.240039 0.660468 -2.396282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623215 4.258279 6.295465 0.000000 5 N 5.099219 3.602087 6.180507 2.939983 0.000000 6 N 2.557090 5.302753 8.709151 3.123449 4.796132 7 N 5.967308 4.725415 6.518961 2.785999 1.353484 8 N 7.173825 4.964890 6.372704 4.795708 2.186438 9 N 9.345740 12.809130 15.783777 9.531816 11.050226 10 C 3.869027 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842003 12 C 3.690745 2.945402 6.374827 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420077 2.912644 14 C 3.907783 4.086970 6.386128 2.814963 5.029791 15 C 1.746878 4.122680 7.829417 3.029062 4.310207 16 C 5.222994 1.354544 3.585072 3.732190 3.463639 17 C 6.261883 3.610970 3.609189 2.750565 3.657498 18 C 2.535244 6.229178 9.969031 4.402175 5.654814 19 C 6.521441 2.334567 2.343047 4.864206 4.500111 20 C 7.398973 4.104897 2.352476 4.138057 4.650954 21 C 5.973864 3.810608 6.091219 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146612 5.883800 23 C 7.483052 3.586151 1.342122 4.990891 4.980685 24 C 3.981809 7.608307 11.130762 5.192945 6.600601 25 C 7.102609 5.362079 6.591707 4.030133 2.090827 26 C 4.703768 8.694872 12.429723 6.560425 7.735964 27 C 4.972216 8.030478 11.074020 4.902457 6.657808 28 C 6.076777 9.967102 13.534388 7.478994 8.745894 29 C 6.288666 9.391232 12.295557 6.070284 7.804871 30 C 6.760814 10.282992 13.476591 7.271031 8.779404 31 C 8.190624 11.677194 14.741434 8.498588 10.016684 32 H 2.769236 2.321598 6.056535 3.303139 4.109180 33 H 3.306486 3.873906 7.430266 2.592342 2.073600 34 H 3.422995 2.290407 6.337539 3.353696 2.059856 35 H 4.374090 4.941994 6.946100 2.526161 5.194449 36 H 4.778492 3.909657 5.457763 3.101843 5.179754 37 H 3.805945 4.594049 7.069453 3.843605 5.940974 38 H 5.231926 4.596124 6.387191 0.976271 2.455633 39 H 6.478658 4.487161 4.492454 2.333644 3.858014 40 H 6.916777 2.572489 2.607779 5.834775 5.199827 41 H 8.356736 5.187732 2.591753 4.761154 5.447667 42 H 5.871835 3.444848 6.125479 4.887059 2.129259 43 H 2.452044 6.797018 11.099759 6.190833 6.710562 44 H 8.040161 6.362249 7.082366 4.626337 3.132084 45 H 4.433534 8.668775 12.662247 7.058673 7.992204 46 H 4.901229 7.412096 10.154350 3.969066 5.991515 47 H 6.775763 10.824210 14.525664 8.518814 9.656938 48 H 7.110880 9.867785 12.417625 6.219847 8.098804 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944905 2.249154 0.000000 9 N 7.609140 10.670763 12.634082 0.000000 10 C 3.222638 2.980633 4.501284 10.366696 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562860 2.435466 3.608121 10.394809 1.545835 13 C 4.666819 3.413787 4.407100 11.812861 1.534895 14 C 3.026744 5.387652 7.028660 10.100172 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506861 4.293173 4.675520 12.903341 2.568647 17 C 5.500779 3.694418 4.729789 12.216769 2.550086 18 C 1.380420 6.004562 7.746922 6.860198 4.439603 19 C 6.837158 5.211065 5.222610 14.203273 3.858652 20 C 6.833220 4.715174 5.267848 13.572735 3.841500 21 C 6.035764 2.196546 1.321441 12.223699 3.607119 22 C 2.310345 6.499842 7.948104 7.763298 4.817952 23 C 7.385055 5.360195 5.476429 14.483156 4.324182 24 C 2.458987 6.711172 8.584814 5.385873 5.546765 25 C 6.394653 1.319648 1.353654 11.696567 4.131092 26 C 3.742796 7.899365 9.661424 4.826412 6.834970 27 C 2.834357 6.492396 8.547462 4.827817 5.598372 28 C 4.877157 8.749885 10.577850 3.505767 7.930683 29 C 4.217643 7.498775 9.567324 3.506602 6.889035 30 C 5.070201 8.573640 10.537565 2.591244 7.957271 31 C 6.469863 9.704535 11.673089 1.157465 9.278283 32 H 3.325009 4.972104 6.096211 10.932759 2.140262 33 H 2.945183 2.741994 4.156929 9.416492 2.159467 34 H 4.039375 3.306868 3.916439 11.073450 2.190109 35 H 2.798511 5.294890 7.175590 9.317555 2.829824 36 H 4.063081 5.511920 6.989047 11.063097 2.770565 37 H 3.260646 6.391973 7.985927 10.147365 3.500255 38 H 3.785161 1.939526 4.073110 9.695215 1.941837 39 H 5.283143 3.548271 4.969626 11.525017 2.716206 40 H 7.563689 6.044638 5.772691 15.036521 4.718822 41 H 7.581040 5.292642 5.856677 13.993381 4.713444 42 H 6.381426 3.225869 2.149558 12.822483 4.015819 43 H 3.352698 7.361575 8.691943 7.729664 5.837565 44 H 7.104126 2.100440 2.149791 11.865675 4.966004 45 H 4.102058 8.321354 9.927760 5.627698 7.128968 46 H 2.454165 5.734633 7.876166 5.645876 4.812086 47 H 5.842125 9.705224 11.457098 3.487609 8.911068 48 H 4.846328 7.621321 9.751806 3.488861 7.211302 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076672 0.000000 15 C 1.508127 2.907440 3.876692 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823991 4.481737 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442292 5.911482 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843552 5.816900 20 C 4.741255 4.799343 2.435528 4.689842 6.172156 21 C 4.906921 2.534533 3.630155 6.128947 5.435019 22 C 3.915957 4.588355 6.198476 4.752754 2.437039 23 C 5.062658 5.077194 2.789307 5.182699 6.521383 24 C 4.943722 5.557879 7.046794 5.336511 3.586237 25 C 5.647425 3.482280 4.228031 6.576757 6.158362 26 C 6.168888 6.702300 8.340930 6.600383 4.727595 27 C 5.221938 5.789581 7.053465 5.390274 4.121438 28 C 7.359260 7.823430 9.441745 7.676886 5.974096 29 C 6.582511 7.054461 8.321374 6.660320 5.505287 30 C 7.540191 7.980292 9.436505 7.705985 6.302365 31 C 8.919211 9.304535 10.739030 9.017153 7.717822 32 H 1.092570 2.819876 2.630467 2.149936 2.108217 33 H 2.801264 1.090904 3.464564 4.149144 2.583520 34 H 2.762397 1.088455 2.830494 4.234387 3.119110 35 H 2.165341 4.181706 3.547713 1.089622 2.745672 36 H 2.173325 4.243845 2.708314 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779306 3.761196 39 H 3.766051 3.875921 2.128357 3.651252 4.959476 40 H 5.136659 5.075878 3.422148 5.617407 6.451573 41 H 5.627213 5.708557 3.420823 5.398477 7.033816 42 H 5.097122 2.872669 3.943438 6.407554 5.614295 43 H 4.949953 5.468412 7.200699 5.791722 3.496114 44 H 6.495969 4.465832 5.024071 7.292690 6.998829 45 H 6.352811 6.887973 8.610027 6.898616 4.855071 46 H 4.569972 5.179199 6.204773 4.639700 3.714099 47 H 8.297599 8.730621 10.426663 8.647349 6.869663 48 H 7.045087 7.476897 8.566678 6.994305 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633687 6.827456 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761340 4.310918 6.813586 4.518763 4.991492 22 C 6.653450 7.303324 1.365162 8.000746 8.563180 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807555 1.474510 9.258997 9.174058 25 C 4.884931 4.335536 7.259150 5.552326 5.060305 26 C 9.119629 9.163921 2.508819 10.482842 10.526057 27 C 8.102165 7.584415 2.482817 9.406171 8.956621 28 C 10.312637 10.156694 3.777597 11.669495 11.532989 29 C 9.421265 8.751556 3.760970 10.708799 10.114352 30 C 10.451513 9.975817 4.268980 11.775840 11.350079 31 C 11.800732 11.197000 5.702742 13.111164 12.562355 32 H 2.730159 3.848701 4.308640 3.954465 4.809362 33 H 4.129682 4.489619 3.621844 5.458314 5.741268 34 H 2.886231 4.123279 4.772264 4.158207 5.112107 35 H 4.556616 3.852612 4.095677 5.578576 5.003823 36 H 3.369195 3.012596 5.347122 4.151964 3.854505 37 H 4.537844 4.636413 4.297595 5.499080 5.579846 38 H 4.018976 2.901426 4.941877 5.074517 4.220424 39 H 3.346727 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833551 2.163827 8.933089 3.395037 1.083093 42 H 3.700260 4.808462 7.077973 4.385763 5.369816 43 H 7.572997 8.342654 2.208949 8.908591 9.588879 44 H 5.769256 4.883565 7.970886 6.332162 5.513941 45 H 9.243967 9.555133 2.738250 10.607677 10.889880 46 H 7.337870 6.623273 2.669538 8.598754 7.985524 47 H 11.244600 11.186999 4.651641 12.609345 12.561424 48 H 9.757877 8.831068 4.627893 10.992461 10.162625 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059416 8.842051 0.000000 24 C 7.796820 2.536421 9.799519 0.000000 25 C 2.090658 7.685061 5.603408 7.941552 0.000000 26 C 8.858025 3.024206 11.097966 1.399388 9.079922 27 C 7.926345 3.767807 9.757168 1.398642 7.711868 28 C 9.884302 4.405458 12.201772 2.419770 9.893013 29 C 9.055907 4.948760 10.991048 2.419813 8.649271 30 C 9.976831 5.208545 12.156849 2.794629 9.699864 31 C 11.201712 6.618673 13.431957 4.228409 10.773420 32 H 4.947225 4.215793 4.824627 5.691174 6.037786 33 H 3.195663 3.839070 6.118456 4.637727 3.873898 34 H 2.645965 4.605473 5.097898 6.031624 4.138473 35 H 6.406645 4.861295 5.736620 4.900063 6.528369 36 H 6.159576 5.777530 4.329361 6.398925 6.583054 37 H 7.008457 4.625871 5.935977 5.362754 7.594564 38 H 3.697150 5.684944 5.120541 5.623544 3.160192 39 H 4.698349 7.295136 3.367642 7.440012 4.283004 40 H 5.025329 8.494582 2.159903 9.968117 6.297057 41 H 5.777250 9.439751 2.140102 9.853655 5.528276 42 H 1.080585 6.936319 5.163073 8.177358 3.149565 43 H 7.617150 1.079287 9.813014 2.940812 8.493918 44 H 3.135119 8.509984 6.189968 8.513100 1.080679 45 H 9.031788 2.727617 11.339843 2.159958 9.481628 46 H 7.302206 4.030899 8.852334 2.142500 6.975119 47 H 10.748597 5.065561 13.191736 3.402125 10.819603 48 H 9.362460 5.889194 11.143578 3.402376 8.723446 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141414 8.073274 7.518862 8.387846 33 H 5.731794 4.917560 6.823775 6.153502 7.008296 34 H 7.067714 6.470478 8.280231 7.775309 8.595817 35 H 6.224270 4.701998 7.166596 5.886465 7.024698 36 H 7.680919 6.375584 8.741095 7.614189 8.715077 37 H 6.504469 5.571647 7.605636 6.821281 7.746812 38 H 6.955632 5.255096 7.803173 6.327420 7.532579 39 H 8.826261 7.037794 9.711305 8.112403 9.396687 40 H 11.132484 10.224375 12.368127 11.554360 12.564765 41 H 11.230633 9.507896 12.165847 10.588777 11.876849 42 H 9.167950 8.470794 10.274690 9.655979 10.499779 43 H 2.913653 4.308253 4.247044 5.307073 5.284606 44 H 9.651667 8.132964 10.353610 8.948656 10.033864 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327232 3.265167 0.000000 34 H 9.959601 2.608906 1.777350 0.000000 35 H 8.271485 3.056879 4.254521 4.738787 0.000000 36 H 9.999307 2.498744 4.718843 4.533600 1.773681 37 H 9.061983 2.475385 4.855799 4.874972 1.772259 38 H 8.700233 4.038327 2.603664 3.470057 3.477676 39 H 10.548639 4.311490 4.531880 4.585640 3.549690 40 H 13.927006 4.477940 6.132912 4.635491 6.447298 41 H 13.026645 5.789059 6.596795 6.113128 5.568038 42 H 11.771157 4.910178 3.575962 2.545159 6.840906 43 H 6.623866 5.149574 4.681491 5.390041 5.915653 44 H 11.009777 6.969153 4.770591 5.190582 7.126341 45 H 4.580014 6.836082 5.939966 7.091116 6.682228 46 H 4.595033 5.574956 4.423270 5.960455 3.854308 47 H 2.673218 8.949859 7.714418 9.121551 8.182225 48 H 2.673265 8.047491 6.637701 8.294640 6.107553 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814115 0.000000 39 H 3.163257 4.707226 2.416140 0.000000 40 H 4.955248 6.143333 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770825 2.497653 4.292754 42 H 6.428789 7.184712 4.526898 5.369521 4.672760 43 H 6.811775 5.584839 6.680572 8.355617 9.334174 44 H 7.266027 8.341989 3.683773 4.666422 7.111655 45 H 7.984680 6.706359 7.484927 9.329390 11.167915 46 H 5.552177 4.970020 4.337040 6.019834 9.470229 47 H 9.723114 8.513958 8.835258 10.768352 13.269630 48 H 7.863789 7.240290 6.405982 8.085227 11.896541 41 42 43 44 45 41 H 0.000000 42 H 6.244356 0.000000 43 H 10.484359 7.601752 0.000000 44 H 5.792658 4.165204 9.321251 0.000000 45 H 11.664996 9.218151 2.253688 10.135964 0.000000 46 H 8.490689 7.913953 4.778572 7.369981 4.288527 47 H 13.215807 11.090505 4.696745 11.287972 2.452414 48 H 10.533780 10.054085 6.327481 8.902148 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997303716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 3155 2917. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000527 -0.000003028 -0.000002235 2 9 0.000000394 -0.000002101 -0.000000511 3 9 -0.000000153 0.000001318 0.000000413 4 8 -0.000000217 0.000001382 0.000000482 5 7 0.000000021 -0.000001040 0.000002896 6 7 0.000000194 -0.000000224 -0.000001344 7 7 0.000000044 0.000000425 0.000003438 8 7 0.000000073 -0.000001014 0.000005089 9 7 -0.000000393 0.000002180 -0.000000673 10 6 0.000000092 0.000000204 0.000000190 11 6 0.000000108 -0.000000370 -0.000001392 12 6 0.000000185 -0.000001115 0.000001338 13 6 -0.000000132 0.000000453 -0.000000011 14 6 -0.000000034 0.000000840 -0.000002777 15 6 0.000000348 -0.000000965 -0.000001416 16 6 -0.000000048 -0.000000861 0.000000405 17 6 -0.000000470 0.000001905 0.000000434 18 6 -0.000000061 -0.000001224 -0.000001795 19 6 0.000000301 -0.000000439 0.000000162 20 6 -0.000000486 0.000002169 0.000000692 21 6 0.000000183 -0.000001643 0.000003882 22 6 0.000000669 -0.000002588 -0.000001767 23 6 -0.000000324 0.000001076 -0.000000041 24 6 0.000000237 -0.000000417 -0.000001352 25 6 -0.000000434 0.000000279 0.000005202 26 6 0.000000444 -0.000001264 -0.000001663 27 6 -0.000000206 0.000001156 -0.000001155 28 6 0.000000052 -0.000000663 -0.000001284 29 6 -0.000000336 0.000001688 -0.000000613 30 6 -0.000000098 0.000000998 -0.000001255 31 6 -0.000000329 0.000001608 -0.000000694 32 1 0.000000303 -0.000001200 -0.000001862 33 1 0.000000198 -0.000001361 0.000001356 34 1 0.000000353 -0.000002356 0.000000958 35 1 -0.000000296 0.000001949 -0.000002263 36 1 -0.000000178 0.000001488 -0.000002581 37 1 -0.000000050 0.000000694 -0.000003790 38 1 -0.000000340 0.000001526 0.000001740 39 1 -0.000000498 0.000002761 0.000000830 40 1 0.000000234 -0.000001380 -0.000000245 41 1 -0.000000681 0.000003323 0.000000879 42 1 0.000000365 -0.000002745 0.000003514 43 1 0.000000790 -0.000003557 -0.000002154 44 1 -0.000000380 0.000001161 0.000005807 45 1 0.000000516 -0.000002374 -0.000002154 46 1 -0.000000253 0.000001647 -0.000000594 47 1 0.000000318 -0.000001198 -0.000001764 48 1 -0.000000553 0.000002896 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005807 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000063 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -1.41D-11 DEPred=-1.35D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00138 0.00268 0.00295 0.00363 0.00548 Eigenvalues --- 0.00721 0.01018 0.01304 0.01541 0.01583 Eigenvalues --- 0.01846 0.01921 0.02061 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02217 0.02222 Eigenvalues --- 0.02234 0.02239 0.02264 0.02271 0.02292 Eigenvalues --- 0.02303 0.02309 0.02317 0.02352 0.02511 Eigenvalues --- 0.02535 0.02926 0.02970 0.03436 0.03933 Eigenvalues --- 0.04943 0.05116 0.05508 0.05600 0.05685 Eigenvalues --- 0.05879 0.05893 0.06695 0.06809 0.07434 Eigenvalues --- 0.07695 0.08300 0.08480 0.09394 0.12586 Eigenvalues --- 0.14611 0.15099 0.15538 0.15984 0.15999 Eigenvalues --- 0.16001 0.16002 0.16010 0.16011 0.16017 Eigenvalues --- 0.16062 0.16100 0.16142 0.16662 0.17283 Eigenvalues --- 0.18113 0.19335 0.20878 0.21964 0.22357 Eigenvalues --- 0.22778 0.23151 0.23399 0.24061 0.24252 Eigenvalues --- 0.24322 0.24627 0.24881 0.24995 0.25055 Eigenvalues --- 0.25201 0.25834 0.26275 0.26887 0.27527 Eigenvalues --- 0.28430 0.29588 0.29904 0.31350 0.31937 Eigenvalues --- 0.32345 0.32707 0.33950 0.34573 0.34695 Eigenvalues --- 0.34779 0.34806 0.35020 0.35122 0.35360 Eigenvalues --- 0.35514 0.35554 0.35627 0.35637 0.35661 Eigenvalues --- 0.35704 0.35738 0.35799 0.36198 0.36222 Eigenvalues --- 0.36401 0.40763 0.42238 0.42869 0.43296 Eigenvalues --- 0.43324 0.44187 0.45468 0.46379 0.46466 Eigenvalues --- 0.46919 0.47239 0.47780 0.48002 0.48193 Eigenvalues --- 0.48820 0.49477 0.50031 0.51146 0.52797 Eigenvalues --- 0.53186 0.54164 0.55507 0.56540 0.61987 Eigenvalues --- 0.64283 0.66622 1.30350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.21143584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34389 0.65611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 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0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 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0.00162 D80 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D86 -3.13376 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D89 -3.03197 -0.00000 -0.00004 0.00000 -0.00004 -3.03201 D90 0.11031 -0.00000 -0.00004 0.00000 -0.00004 0.11027 D91 0.11484 -0.00000 -0.00004 -0.00000 -0.00004 0.11480 D92 -3.02607 -0.00000 -0.00004 -0.00000 -0.00004 -3.02611 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 -0.00000 -0.00000 0.01306 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12921 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13693 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 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 0.000024 0.000004 NO Predicted change in Energy=-2.241132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742099 2.564960 2 9 0 -3.544092 -1.096301 1.742073 3 9 0 -7.012070 -1.095455 -1.396288 4 8 0 -0.865233 0.259250 -1.277718 5 7 0 -2.115859 2.041383 0.697994 6 7 0 1.541440 -1.027597 0.241458 7 7 0 -1.825197 2.732956 -0.428577 8 7 0 -3.466550 3.760640 0.715330 9 7 0 8.631452 0.989109 -1.646298 10 6 0 -1.554563 -0.222018 -0.147398 11 6 0 -0.891112 -1.573632 0.259091 12 6 0 -1.418857 0.803650 1.001164 13 6 0 -3.034124 -0.459191 -0.479890 14 6 0 -0.807402 -2.533734 -0.931435 15 6 0 0.474801 -1.398874 0.874062 16 6 0 -3.958746 -0.882443 0.470414 17 6 0 -3.520402 -0.262428 -1.771217 18 6 0 2.647325 -0.984044 1.066490 19 6 0 -5.295155 -1.103953 0.198078 20 6 0 -4.854922 -0.471518 -2.097400 21 6 0 -3.096809 2.668758 1.361311 22 6 0 2.403781 -1.338322 2.362191 23 6 0 -5.719132 -0.888641 -1.101615 24 6 0 3.943458 -0.568812 0.499215 25 6 0 -2.662880 3.751175 -0.373892 26 6 0 5.124090 -0.627942 1.248148 27 6 0 4.002209 -0.102742 -0.818179 28 6 0 6.330487 -0.227893 0.702079 29 6 0 5.204150 0.298946 -1.375124 30 6 0 6.375548 0.238912 -0.615449 31 6 0 7.623698 0.653853 -1.186124 32 1 0 -1.536252 -2.013694 1.023191 33 1 0 -0.361583 1.030400 1.145483 34 1 0 -1.832997 0.414647 1.929549 35 1 0 -0.149584 -2.126559 -1.698742 36 1 0 -1.795156 -2.698602 -1.365867 37 1 0 -0.410399 -3.497927 -0.606850 38 1 0 -1.056856 1.213245 -1.356961 39 1 0 -2.821397 0.056146 -2.533929 40 1 0 -5.975929 -1.431710 0.973069 41 1 0 -5.224427 -0.316809 -3.103692 42 1 0 -3.499181 2.303531 2.295319 43 1 0 3.089956 -1.379104 3.194274 44 1 0 -2.689059 4.508814 -1.144064 45 1 0 5.108158 -0.995929 2.267396 46 1 0 3.089245 -0.058919 -1.398318 47 1 0 7.239660 -0.278091 1.289777 48 1 0 5.240055 0.660387 -2.396311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623215 4.258279 6.295465 0.000000 5 N 5.099219 3.602085 6.180506 2.939983 0.000000 6 N 2.557090 5.302753 8.709152 3.123450 4.796133 7 N 5.967309 4.725413 6.518960 2.786000 1.353484 8 N 7.173826 4.964886 6.372699 4.795709 2.186438 9 N 9.345741 12.809132 15.783779 9.531819 11.050234 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690746 2.945401 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912644 14 C 3.907782 4.086971 6.386129 2.814963 5.029791 15 C 1.746878 4.122680 7.829418 3.029063 4.310207 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229178 9.969032 4.402176 5.654814 19 C 6.521441 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138057 4.650954 21 C 5.973864 3.810605 6.091216 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146613 5.883800 23 C 7.483052 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608308 11.130763 5.192946 6.600603 25 C 7.102610 5.362076 6.591704 4.030133 2.090827 26 C 4.703768 8.694866 12.429722 6.560419 7.735944 27 C 4.972217 8.030485 11.074024 4.902469 6.657838 28 C 6.076777 9.967097 13.534387 7.478990 8.745878 29 C 6.288667 9.391239 12.295561 6.070295 7.804899 30 C 6.760814 10.282994 13.476593 7.271034 8.779410 31 C 8.190624 11.677196 14.741436 8.498591 10.016691 32 H 2.769235 2.321598 6.056535 3.303139 4.109179 33 H 3.306487 3.873905 7.430265 2.592343 2.073600 34 H 3.422995 2.290405 6.337538 3.353696 2.059856 35 H 4.374087 4.941996 6.946104 2.526163 5.194452 36 H 4.778492 3.909659 5.457764 3.101841 5.179752 37 H 3.805945 4.594047 7.069451 3.843607 5.940973 38 H 5.231927 4.596123 6.387191 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333644 3.858015 40 H 6.916776 2.572489 2.607779 5.834775 5.199825 41 H 8.356737 5.187732 2.591753 4.761155 5.447667 42 H 5.871835 3.444845 6.125475 4.887060 2.129260 43 H 2.452044 6.797018 11.099758 6.190834 6.710563 44 H 8.040162 6.362247 7.082363 4.626338 3.132084 45 H 4.433534 8.668764 12.662244 7.058662 7.992166 46 H 4.901231 7.412110 10.154357 3.969089 5.991569 47 H 6.775762 10.824202 14.525661 8.518806 9.656910 48 H 7.110881 9.867796 12.417632 6.219864 8.098848 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670772 12.634094 0.000000 10 C 3.222639 2.980633 4.501284 10.366698 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562860 2.435465 3.608121 10.394814 1.545835 13 C 4.666820 3.413787 4.407098 11.812864 1.534895 14 C 3.026744 5.387653 7.028659 10.100169 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293172 4.675517 12.903343 2.568647 17 C 5.500780 3.694418 4.729787 12.216772 2.550087 18 C 1.380420 6.004563 7.746923 6.860199 4.439603 19 C 6.837159 5.211063 5.222606 14.203275 3.858652 20 C 6.833222 4.715173 5.267845 13.572738 3.841501 21 C 6.035765 2.196546 1.321441 12.223708 3.607119 22 C 2.310345 6.499842 7.948104 7.763299 4.817952 23 C 7.385056 5.360194 5.476425 14.483158 4.324182 24 C 2.458987 6.711174 8.584817 5.385873 5.546766 25 C 6.394655 1.319648 1.353654 11.696579 4.131092 26 C 3.742798 7.899344 9.661399 4.826412 6.834964 27 C 2.834355 6.492429 8.547498 4.827817 5.598382 28 C 4.877159 8.749868 10.577831 3.505767 7.930679 29 C 4.217642 7.498806 9.567360 3.506602 6.889044 30 C 5.070201 8.573646 10.537573 2.591244 7.957273 31 C 6.469863 9.704543 11.673099 1.157465 9.278285 32 H 3.325009 4.972103 6.096209 10.932759 2.140262 33 H 2.945184 2.741994 4.156930 9.416497 2.159467 34 H 4.039374 3.306868 3.916438 11.073454 2.190109 35 H 2.798510 5.294893 7.175592 9.317550 2.829826 36 H 4.063081 5.511918 6.989045 11.063092 2.770564 37 H 3.260648 6.391974 7.985925 10.147364 3.500255 38 H 3.785163 1.939527 4.073111 9.695219 1.941837 39 H 5.283144 3.548272 4.969625 11.525019 2.716205 40 H 7.563689 6.044637 5.772687 15.036523 4.718822 41 H 7.581042 5.292643 5.856675 13.993384 4.713444 42 H 6.381427 3.225870 2.149558 12.822492 4.015818 43 H 3.352698 7.361577 8.691945 7.729666 5.837566 44 H 7.104128 2.100440 2.149791 11.865687 4.966004 45 H 4.102062 8.321315 9.927713 5.627697 7.128957 46 H 2.454161 5.734693 7.876229 5.645876 4.812105 47 H 5.842127 9.705194 11.457063 3.487609 8.911060 48 H 4.846325 7.621372 9.751864 3.488861 7.211316 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442291 5.911483 4.281166 2.220129 19 C 4.429438 4.394268 2.446961 4.843553 5.816900 20 C 4.741255 4.799343 2.435528 4.689844 6.172157 21 C 4.906920 2.534533 3.630153 6.128947 5.435019 22 C 3.915957 4.588355 6.198476 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182701 6.521383 24 C 4.943722 5.557880 7.046795 5.336511 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168891 6.702284 8.340927 6.600395 4.727596 27 C 5.221936 5.789603 7.053473 5.390260 4.121437 28 C 7.359262 7.823418 9.441742 7.676896 5.974097 29 C 6.582509 7.054480 8.321381 6.660307 5.505286 30 C 7.540191 7.980296 9.436507 7.705984 6.302365 31 C 8.919211 9.304540 10.739032 9.017151 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149144 2.583521 34 H 2.762396 1.088455 2.830494 4.234386 3.119109 35 H 2.165341 4.181707 3.547716 1.089622 2.745670 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717113 38 H 3.225800 2.420653 2.734206 3.779306 3.761197 39 H 3.766051 3.875921 2.128356 3.651253 4.959477 40 H 5.136660 5.075878 3.422148 5.617408 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943437 6.407554 5.614294 43 H 4.949953 5.468413 7.200700 5.791721 3.496113 44 H 6.495969 4.465832 5.024069 7.292690 6.998830 45 H 6.352816 6.887943 8.610020 6.898639 4.855074 46 H 4.569968 5.179239 6.204787 4.639671 3.714096 47 H 8.297602 8.730600 10.426657 8.647365 6.869665 48 H 7.045084 7.476929 8.566689 6.994284 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761337 4.310917 6.813586 4.518759 4.991490 22 C 6.653450 7.303325 1.365162 8.000746 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908478 7.807557 1.474510 9.258998 9.174060 25 C 4.884929 4.335535 7.259151 5.552323 5.060303 26 C 9.119624 9.163919 2.508819 10.482839 10.526055 27 C 8.102172 7.584422 2.482817 9.406177 8.956627 28 C 10.312634 10.156692 3.777598 11.669493 11.532988 29 C 9.421271 8.751562 3.760971 10.708805 10.114358 30 C 10.451515 9.975820 4.268980 11.775841 11.350082 31 C 11.800734 11.197002 5.702742 13.111165 12.562358 32 H 2.730159 3.848701 4.308639 3.954465 4.809362 33 H 4.129682 4.489620 3.621844 5.458313 5.741268 34 H 2.886230 4.123279 4.772263 4.158206 5.112107 35 H 4.556619 3.852616 4.095675 5.578579 5.003828 36 H 3.369196 3.012595 5.347122 4.151966 3.854505 37 H 4.537843 4.636413 4.297598 5.499078 5.579845 38 H 4.018976 2.901426 4.941878 5.074517 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700257 4.808461 7.077973 4.385760 5.369815 43 H 7.572997 8.342655 2.208949 8.908591 9.588880 44 H 5.769254 4.883564 7.970887 6.332159 5.513939 45 H 9.243959 9.555128 2.738251 10.607671 10.889877 46 H 7.337883 6.623285 2.669538 8.598764 7.985533 47 H 11.244594 11.186996 4.651642 12.609340 12.561421 48 H 9.757888 8.831078 4.627893 10.992470 10.162633 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059413 8.842051 0.000000 24 C 7.796822 2.536421 9.799520 0.000000 25 C 2.090657 7.685062 5.603405 7.941555 0.000000 26 C 8.858003 3.024205 11.097964 1.399388 9.079899 27 C 7.926376 3.767809 9.757173 1.398642 7.711904 28 C 9.884285 4.405457 12.201771 2.419770 9.892994 29 C 9.055938 4.948762 10.991054 2.419813 8.649307 30 C 9.976838 5.208545 12.156851 2.794630 9.699872 31 C 11.201720 6.618674 13.431959 4.228409 10.773430 32 H 4.947223 4.215793 4.824627 5.691175 6.037784 33 H 3.195663 3.839070 6.118456 4.637728 3.873898 34 H 2.645965 4.605472 5.097897 6.031624 4.138473 35 H 6.406647 4.861293 5.736624 4.900061 6.528372 36 H 6.159574 5.777530 4.329361 6.398925 6.583052 37 H 7.008455 4.625873 5.935976 5.362758 7.594564 38 H 3.697150 5.684945 5.120541 5.623546 3.160193 39 H 4.698349 7.295137 3.367642 7.440014 4.283004 40 H 5.025325 8.494582 2.159903 9.968118 6.297054 41 H 5.777249 9.439752 2.140102 9.853657 5.528274 42 H 1.080585 6.936319 5.163071 8.177360 3.149564 43 H 7.617152 1.079287 9.813014 2.940813 8.493921 44 H 3.135119 8.509985 6.189965 8.513104 1.080679 45 H 9.031745 2.727614 11.339840 2.159958 9.481584 46 H 7.302262 4.030902 8.852343 2.142500 6.975185 47 H 10.748565 5.065560 13.191733 3.402125 10.819569 48 H 9.362509 5.889196 11.143586 3.402376 8.723504 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518860 8.387846 33 H 5.731775 4.917586 6.823760 6.153525 7.008300 34 H 7.067699 6.470497 8.280219 7.775326 8.595820 35 H 6.224280 4.701980 7.166603 5.886449 7.024695 36 H 7.680930 6.375570 8.741103 7.614176 8.715075 37 H 6.504491 5.571628 7.605653 6.821264 7.746813 38 H 6.955621 5.255116 7.803164 6.327439 7.532583 39 H 8.826259 7.037801 9.711303 8.112410 9.396690 40 H 11.132481 10.224381 12.368124 11.554365 12.564767 41 H 11.230633 9.507902 12.165847 10.588783 11.876852 42 H 9.167928 8.470824 10.274672 9.656008 10.499786 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651644 8.133002 10.353591 8.948695 10.033873 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327237 3.265167 0.000000 34 H 9.959604 2.608904 1.777350 0.000000 35 H 8.271480 3.056879 4.254522 4.738787 0.000000 36 H 9.999304 2.498746 4.718842 4.533599 1.773681 37 H 9.061983 2.475384 4.855800 4.874970 1.772259 38 H 8.700237 4.038326 2.603664 3.470057 3.477679 39 H 10.548641 4.311489 4.531880 4.585639 3.549694 40 H 13.927008 4.477940 6.132911 4.635490 6.447301 41 H 13.026648 5.789060 6.596796 6.113128 5.568043 42 H 11.771164 4.910176 3.575962 2.545159 6.840908 43 H 6.623867 5.149573 4.681492 5.390041 5.915650 44 H 11.009788 6.969151 4.770591 5.190582 7.126344 45 H 4.580014 6.836087 5.939930 7.091087 6.682248 46 H 4.595033 5.574951 4.423319 5.960490 3.854272 47 H 2.673218 8.949862 7.714393 9.121530 8.182238 48 H 2.673265 8.047487 6.637738 8.294668 6.107527 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163254 4.707226 2.416141 0.000000 40 H 4.955250 6.143332 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428788 7.184710 4.526899 5.369521 4.672756 43 H 6.811775 5.584839 6.680574 8.355617 9.334173 44 H 7.266024 8.341989 3.683773 4.666421 7.111652 45 H 7.984701 6.706397 7.484906 9.329386 11.167909 46 H 5.552149 4.969981 4.337081 6.019846 9.470239 47 H 9.723129 8.513985 8.835242 10.768348 13.269625 48 H 7.863766 7.240260 6.406013 8.085237 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244354 0.000000 43 H 10.484360 7.601753 0.000000 44 H 5.792656 4.165204 9.321254 0.000000 45 H 11.664995 9.218108 2.253678 10.135919 0.000000 46 H 8.490697 7.914005 4.778576 7.370049 4.288527 47 H 13.215806 11.090473 4.696742 11.287937 2.452413 48 H 10.533788 10.054131 6.327486 8.902211 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995478153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2974 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3132 1893. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000593 -0.000002921 -0.000002074 2 9 0.000000426 -0.000002145 -0.000000380 3 9 -0.000000244 0.000001309 0.000000374 4 8 -0.000000287 0.000001394 0.000000562 5 7 0.000000054 -0.000000954 0.000002898 6 7 0.000000207 -0.000000214 -0.000001390 7 7 -0.000000147 0.000000438 0.000003565 8 7 0.000000044 -0.000000971 0.000005079 9 7 -0.000000397 0.000002186 -0.000000636 10 6 0.000000023 0.000000072 0.000000195 11 6 0.000000075 -0.000000310 -0.000001500 12 6 0.000000214 -0.000001220 0.000001320 13 6 -0.000000069 0.000000439 0.000000186 14 6 -0.000000090 0.000000986 -0.000002640 15 6 0.000000225 -0.000001030 -0.000001563 16 6 0.000000089 -0.000000740 0.000000016 17 6 -0.000000390 0.000001884 0.000000542 18 6 0.000000208 -0.000001149 -0.000001644 19 6 0.000000083 -0.000000449 -0.000000021 20 6 -0.000000470 0.000002181 0.000000636 21 6 0.000000206 -0.000001688 0.000003851 22 6 0.000000594 -0.000002632 -0.000001951 23 6 -0.000000188 0.000001029 0.000000277 24 6 0.000000112 -0.000000442 -0.000001421 25 6 -0.000000292 0.000000309 0.000005042 26 6 0.000000284 -0.000001249 -0.000001738 27 6 -0.000000188 0.000001050 -0.000000858 28 6 0.000000162 -0.000000594 -0.000001484 29 6 -0.000000339 0.000001732 -0.000000679 30 6 -0.000000147 0.000000922 -0.000001005 31 6 -0.000000231 0.000001631 -0.000000817 32 1 0.000000294 -0.000001248 -0.000001874 33 1 0.000000209 -0.000001343 0.000001371 34 1 0.000000386 -0.000002326 0.000000975 35 1 -0.000000282 0.000001925 -0.000002300 36 1 -0.000000191 0.000001470 -0.000002599 37 1 0.000000000 0.000000657 -0.000003809 38 1 -0.000000330 0.000001493 0.000001734 39 1 -0.000000538 0.000002765 0.000000781 40 1 0.000000268 -0.000001366 -0.000000250 41 1 -0.000000657 0.000003328 0.000000874 42 1 0.000000385 -0.000002790 0.000003507 43 1 0.000000744 -0.000003558 -0.000002149 44 1 -0.000000406 0.000001170 0.000005838 45 1 0.000000529 -0.000002424 -0.000002139 46 1 -0.000000290 0.000001696 -0.000000625 47 1 0.000000297 -0.000001226 -0.000001790 48 1 -0.000000538 0.000002922 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 2.73D-11 DEPred=-2.24D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00137 0.00273 0.00309 0.00375 0.00545 Eigenvalues --- 0.00727 0.01018 0.01287 0.01538 0.01589 Eigenvalues --- 0.01846 0.01917 0.02060 0.02119 0.02145 Eigenvalues --- 0.02174 0.02186 0.02202 0.02217 0.02222 Eigenvalues --- 0.02234 0.02239 0.02264 0.02271 0.02293 Eigenvalues --- 0.02303 0.02308 0.02317 0.02352 0.02507 Eigenvalues --- 0.02535 0.02917 0.02981 0.03404 0.03930 Eigenvalues --- 0.04938 0.05109 0.05512 0.05595 0.05688 Eigenvalues --- 0.05889 0.05898 0.06693 0.06820 0.07425 Eigenvalues --- 0.07698 0.08272 0.08545 0.09400 0.12537 Eigenvalues --- 0.14705 0.14955 0.15624 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16015 Eigenvalues --- 0.16080 0.16101 0.16133 0.16665 0.17310 Eigenvalues --- 0.18027 0.19326 0.20843 0.21963 0.22383 Eigenvalues --- 0.22774 0.23165 0.23577 0.24020 0.24221 Eigenvalues --- 0.24337 0.24628 0.24881 0.24998 0.25064 Eigenvalues --- 0.25218 0.25849 0.26265 0.26888 0.27578 Eigenvalues --- 0.28428 0.29597 0.29941 0.31340 0.31941 Eigenvalues --- 0.32555 0.32806 0.33994 0.34574 0.34696 Eigenvalues --- 0.34794 0.34809 0.35011 0.35113 0.35379 Eigenvalues --- 0.35516 0.35555 0.35613 0.35628 0.35663 Eigenvalues --- 0.35710 0.35760 0.35801 0.36182 0.36220 Eigenvalues --- 0.36456 0.40738 0.42230 0.42870 0.42981 Eigenvalues --- 0.43327 0.44651 0.45814 0.46364 0.46659 Eigenvalues --- 0.47030 0.47277 0.47869 0.48009 0.48173 Eigenvalues --- 0.48841 0.49526 0.50054 0.51180 0.52749 Eigenvalues --- 0.53034 0.54244 0.55506 0.56561 0.61946 Eigenvalues --- 0.64277 0.66619 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.37300917D-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= 1.37231547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 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A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000005 0.000004 NO Predicted change in Energy=-3.521761D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742096 2.564960 2 9 0 -3.544092 -1.096303 1.742072 3 9 0 -7.012068 -1.095456 -1.396291 4 8 0 -0.865233 0.259254 -1.277716 5 7 0 -2.115862 2.041383 0.697997 6 7 0 1.541440 -1.027595 0.241458 7 7 0 -1.825199 2.732959 -0.428572 8 7 0 -3.466557 3.760637 0.715332 9 7 0 8.631455 0.989100 -1.646301 10 6 0 -1.554563 -0.222016 -0.147397 11 6 0 -0.891111 -1.573631 0.259091 12 6 0 -1.418858 0.803651 1.001166 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807400 -2.533732 -0.931436 15 6 0 0.474802 -1.398872 0.874062 16 6 0 -3.958746 -0.882443 0.470413 17 6 0 -3.520401 -0.262426 -1.771217 18 6 0 2.647326 -0.984043 1.066490 19 6 0 -5.295155 -1.103954 0.198076 20 6 0 -4.854921 -0.471517 -2.097401 21 6 0 -3.096816 2.668754 1.361312 22 6 0 2.403781 -1.338320 2.362191 23 6 0 -5.719131 -0.888642 -1.101616 24 6 0 3.943460 -0.568811 0.499215 25 6 0 -2.662884 3.751175 -0.373888 26 6 0 5.124090 -0.627936 1.248150 27 6 0 4.002211 -0.102749 -0.818182 28 6 0 6.330488 -0.227889 0.702080 29 6 0 5.204153 0.298936 -1.375127 30 6 0 6.375551 0.238908 -0.615450 31 6 0 7.623700 0.653847 -1.186127 32 1 0 -1.536251 -2.013693 1.023191 33 1 0 -0.361584 1.030402 1.145486 34 1 0 -1.832999 0.414646 1.929550 35 1 0 -0.149583 -2.126556 -1.698743 36 1 0 -1.795155 -2.698600 -1.365868 37 1 0 -0.410397 -3.497924 -0.606851 38 1 0 -1.056857 1.213249 -1.356957 39 1 0 -2.821396 0.056150 -2.533928 40 1 0 -5.975929 -1.431712 0.973067 41 1 0 -5.224426 -0.316806 -3.103692 42 1 0 -3.499189 2.303525 2.295318 43 1 0 3.089957 -1.379102 3.194274 44 1 0 -2.689064 4.508815 -1.144059 45 1 0 5.108158 -0.995918 2.267400 46 1 0 3.089248 -0.058929 -1.398323 47 1 0 7.239660 -0.278084 1.289780 48 1 0 5.240059 0.660372 -2.396316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623214 4.258279 6.295466 0.000000 5 N 5.099218 3.602084 6.180505 2.939983 0.000000 6 N 2.557090 5.302754 8.709152 3.123451 4.796136 7 N 5.967307 4.725413 6.518961 2.786000 1.353484 8 N 7.173824 4.964883 6.372694 4.795708 2.186438 9 N 9.345741 12.809134 15.783780 9.531821 11.050242 10 C 3.869026 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690744 2.945400 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086970 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029063 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229179 9.969032 4.402176 5.654816 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973863 3.810602 6.091211 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146612 5.883800 23 C 7.483052 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608309 11.130763 5.192947 6.600607 25 C 7.102608 5.362075 6.591702 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560418 7.735945 27 C 4.972217 8.030488 11.074025 4.902471 6.657846 28 C 6.076777 9.967098 13.534387 7.478990 8.745881 29 C 6.288667 9.391242 12.295562 6.070297 7.804908 30 C 6.760815 10.282996 13.476594 7.271035 8.779416 31 C 8.190625 11.677198 14.741437 8.498592 10.016699 32 H 2.769235 2.321598 6.056535 3.303139 4.109178 33 H 3.306485 3.873905 7.430265 2.592343 2.073600 34 H 3.422993 2.290405 6.337538 3.353696 2.059856 35 H 4.374088 4.941995 6.946103 2.526164 5.194452 36 H 4.778493 3.909658 5.457763 3.101842 5.179752 37 H 3.805946 4.594047 7.069451 3.843607 5.940973 38 H 5.231925 4.596123 6.387191 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333645 3.858014 40 H 6.916776 2.572489 2.607779 5.834775 5.199824 41 H 8.356736 5.187732 2.591753 4.761155 5.447667 42 H 5.871834 3.444840 6.125469 4.887059 2.129260 43 H 2.452044 6.797019 11.099759 6.190834 6.710563 44 H 8.040160 6.362246 7.082361 4.626337 3.132084 45 H 4.433534 8.668764 12.662244 7.058661 7.992164 46 H 4.901231 7.412113 10.154358 3.969094 5.991581 47 H 6.775762 10.824202 14.525661 8.518806 9.656911 48 H 7.110881 9.867800 12.417633 6.219867 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944909 2.249154 0.000000 9 N 7.609139 10.670779 12.634106 0.000000 10 C 3.222639 2.980634 4.501282 10.366700 0.000000 11 C 2.493145 4.460058 5.941001 10.043773 1.559572 12 C 3.562862 2.435465 3.608121 10.394819 1.545835 13 C 4.666821 3.413788 4.407095 11.812865 1.534895 14 C 3.026744 5.387654 7.028658 10.100166 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506863 4.293172 4.675513 12.903345 2.568647 17 C 5.500780 3.694419 4.729783 12.216773 2.550087 18 C 1.380420 6.004564 7.746926 6.860199 4.439603 19 C 6.837159 5.211064 5.222602 14.203276 3.858652 20 C 6.833222 4.715174 5.267840 13.572738 3.841501 21 C 6.035768 2.196546 1.321441 12.223719 3.607118 22 C 2.310345 6.499842 7.948105 7.763299 4.817952 23 C 7.385056 5.360194 5.476420 14.483159 4.324182 24 C 2.458987 6.711177 8.584823 5.385873 5.546767 25 C 6.394657 1.319648 1.353654 11.696589 4.131091 26 C 3.742798 7.899344 9.661402 4.826413 6.834964 27 C 2.834355 6.492438 8.547509 4.827817 5.598385 28 C 4.877159 8.749870 10.577836 3.505768 7.930679 29 C 4.217642 7.498815 9.567372 3.506602 6.889047 30 C 5.070201 8.573652 10.537582 2.591244 7.957275 31 C 6.469863 9.704550 11.673110 1.157465 9.278287 32 H 3.325009 4.972103 6.096207 10.932758 2.140261 33 H 2.945187 2.741993 4.156931 9.416504 2.159467 34 H 4.039376 3.306868 3.916439 11.073460 2.190109 35 H 2.798509 5.294894 7.175591 9.317548 2.829826 36 H 4.063080 5.511919 6.989042 11.063090 2.770564 37 H 3.260647 6.391975 7.985924 10.147360 3.500255 38 H 3.785163 1.939528 4.073110 9.695223 1.941837 39 H 5.283144 3.548273 4.969622 11.525020 2.716206 40 H 7.563690 6.044637 5.772682 15.036525 4.718822 41 H 7.581042 5.292644 5.856670 13.993384 4.713444 42 H 6.381430 3.225870 2.149558 12.822504 4.015817 43 H 3.352698 7.361577 8.691947 7.729667 5.837566 44 H 7.104130 2.100440 2.149791 11.865698 4.966003 45 H 4.102063 8.321311 9.927712 5.627697 7.128956 46 H 2.454160 5.734706 7.876243 5.645876 4.812109 47 H 5.842128 9.705194 11.457066 3.487609 8.911060 48 H 4.846325 7.621385 9.751880 3.488861 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823991 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442293 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843552 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630150 6.128945 5.435020 22 C 3.915957 4.588355 6.198476 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943722 5.557883 7.046796 5.336510 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168891 6.702285 8.340927 6.600396 4.727596 27 C 5.221935 5.789610 7.053475 5.390256 4.121437 28 C 7.359262 7.823419 9.441743 7.676896 5.974097 29 C 6.582509 7.054487 8.321383 6.660304 5.505286 30 C 7.540191 7.980300 9.436508 7.705982 6.302365 31 C 8.919211 9.304545 10.739033 9.017149 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583522 34 H 2.762396 1.088455 2.830494 4.234386 3.119110 35 H 2.165341 4.181707 3.547715 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766051 3.875921 2.128356 3.651253 4.959476 40 H 5.136660 5.075877 3.422148 5.617407 6.451574 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097119 2.872669 3.943433 6.407551 5.614295 43 H 4.949953 5.468413 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024068 7.292690 6.998830 45 H 6.352817 6.887941 8.610019 6.898641 4.855075 46 H 4.569967 5.179249 6.204790 4.639666 3.714096 47 H 8.297602 8.730601 10.426657 8.647365 6.869665 48 H 7.045083 7.476938 8.566692 6.994279 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310914 6.813590 4.518755 4.991486 22 C 6.653450 7.303325 1.365162 8.000746 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807557 1.474510 9.258999 9.174060 25 C 4.884927 4.335533 7.259153 5.552321 5.060301 26 C 9.119625 9.163919 2.508819 10.482839 10.526055 27 C 8.102174 7.584423 2.482817 9.406179 8.956628 28 C 10.312635 10.156693 3.777598 11.669493 11.532988 29 C 9.421274 8.751564 3.760970 10.708807 10.114359 30 C 10.451517 9.975820 4.268980 11.775842 11.350082 31 C 11.800736 11.197003 5.702742 13.111167 12.562358 32 H 2.730159 3.848701 4.308639 3.954465 4.809363 33 H 4.129681 4.489620 3.621846 5.458313 5.741267 34 H 2.886230 4.123279 4.772265 4.158205 5.112107 35 H 4.556618 3.852616 4.095675 5.578578 5.003827 36 H 3.369195 3.012595 5.347122 4.151965 3.854504 37 H 4.537842 4.636413 4.297597 5.499078 5.579845 38 H 4.018976 2.901427 4.941878 5.074518 4.220425 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700252 4.808457 7.077977 4.385753 5.369809 43 H 7.572997 8.342655 2.208949 8.908591 9.588880 44 H 5.769253 4.883563 7.970889 6.332158 5.513938 45 H 9.243959 9.555128 2.738251 10.607671 10.889877 46 H 7.337886 6.623287 2.669538 8.598766 7.985535 47 H 11.244594 11.186996 4.651642 12.609340 12.561421 48 H 9.757890 8.831080 4.627893 10.992472 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059409 8.842052 0.000000 24 C 7.796827 2.536421 9.799521 0.000000 25 C 2.090657 7.685062 5.603403 7.941560 0.000000 26 C 8.858006 3.024205 11.097964 1.399388 9.079900 27 C 7.926387 3.767809 9.757174 1.398642 7.711915 28 C 9.884289 4.405457 12.201771 2.419770 9.892998 29 C 9.055950 4.948762 10.991055 2.419813 8.649319 30 C 9.976846 5.208546 12.156852 2.794630 9.699880 31 C 11.201730 6.618674 13.431960 4.228409 10.773439 32 H 4.947221 4.215793 4.824627 5.691174 6.037784 33 H 3.195664 3.839070 6.118456 4.637732 3.873898 34 H 2.645965 4.605472 5.097897 6.031627 4.138473 35 H 6.406646 4.861293 5.736624 4.900060 6.528372 36 H 6.159571 5.777530 4.329361 6.398924 6.583051 37 H 7.008454 4.625873 5.935975 5.362756 7.594564 38 H 3.697150 5.684944 5.120541 5.623547 3.160193 39 H 4.698346 7.295136 3.367642 7.440014 4.283003 40 H 5.025321 8.494582 2.159903 9.968119 6.297052 41 H 5.777245 9.439752 2.140102 9.853657 5.528272 42 H 1.080585 6.936322 5.163064 8.177366 3.149564 43 H 7.617154 1.079287 9.813014 2.940813 8.493921 44 H 3.135119 8.509985 6.189964 8.513108 1.080679 45 H 9.031744 2.727614 11.339839 2.159958 9.481581 46 H 7.302276 4.030902 8.852344 2.142500 6.975198 47 H 10.748568 5.065559 13.191733 3.402125 10.819571 48 H 9.362524 5.889196 11.143587 3.402376 8.723520 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518859 8.387846 33 H 5.731776 4.917595 6.823763 6.153534 7.008306 34 H 7.067700 6.470503 8.280221 7.775333 8.595825 35 H 6.224281 4.701976 7.166604 5.886445 7.024693 36 H 7.680930 6.375567 8.741103 7.614173 8.715073 37 H 6.504491 5.571623 7.605653 6.821259 7.746810 38 H 6.955620 5.255121 7.803164 6.327444 7.532586 39 H 8.826259 7.037802 9.711303 8.112411 9.396690 40 H 11.132482 10.224382 12.368125 11.554367 12.564768 41 H 11.230633 9.507902 12.165847 10.588783 11.876852 42 H 9.167932 8.470835 10.274678 9.656020 10.499795 43 H 2.913649 4.308258 4.247042 5.307077 5.284608 44 H 9.651645 8.133012 10.353594 8.948706 10.033881 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327244 3.265167 0.000000 34 H 9.959610 2.608904 1.777350 0.000000 35 H 8.271478 3.056879 4.254523 4.738788 0.000000 36 H 9.999302 2.498746 4.718843 4.533598 1.773681 37 H 9.061980 2.475384 4.855801 4.874970 1.772259 38 H 8.700240 4.038326 2.603663 3.470057 3.477680 39 H 10.548642 4.311490 4.531880 4.585640 3.549693 40 H 13.927009 4.477940 6.132911 4.635490 6.447300 41 H 13.026648 5.789060 6.596796 6.113128 5.568043 42 H 11.771175 4.910173 3.575964 2.545159 6.840906 43 H 6.623868 5.149573 4.681493 5.390042 5.915650 44 H 11.009798 6.969151 4.770591 5.190582 7.126344 45 H 4.580014 6.836088 5.939928 7.091085 6.682251 46 H 4.595033 5.574951 4.423331 5.960498 3.854265 47 H 2.673218 8.949862 7.714394 9.121531 8.182239 48 H 2.673265 8.047486 6.637748 8.294676 6.107522 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163254 4.707226 2.416141 0.000000 40 H 4.955249 6.143331 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428784 7.184708 4.526898 5.369518 4.672749 43 H 6.811775 5.584840 6.680572 8.355617 9.334174 44 H 7.266024 8.341989 3.683773 4.666421 7.111650 45 H 7.984703 6.706400 7.484904 9.329385 11.167909 46 H 5.552144 4.969972 4.337088 6.019847 9.470241 47 H 9.723129 8.513986 8.835241 10.768348 13.269625 48 H 7.863762 7.240253 6.406020 8.085239 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484360 7.601756 0.000000 44 H 5.792655 4.165204 9.321254 0.000000 45 H 11.664995 9.218108 2.253677 10.135916 0.000000 46 H 8.490698 7.914018 4.778577 7.370063 4.288527 47 H 13.215806 11.090478 4.696741 11.287937 2.452413 48 H 10.533788 10.054146 6.327487 8.902227 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995078106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2228 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2830 2485. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000002949 -0.000002099 2 9 0.000000418 -0.000002144 -0.000000373 3 9 -0.000000270 0.000001309 0.000000369 4 8 -0.000000312 0.000001388 0.000000583 5 7 0.000000019 -0.000000927 0.000002941 6 7 0.000000217 -0.000000215 -0.000001437 7 7 -0.000000195 0.000000374 0.000003523 8 7 0.000000081 -0.000000955 0.000005146 9 7 -0.000000338 0.000002223 -0.000000652 10 6 -0.000000007 0.000000058 0.000000199 11 6 0.000000074 -0.000000304 -0.000001522 12 6 0.000000197 -0.000001225 0.000001304 13 6 -0.000000097 0.000000425 0.000000198 14 6 -0.000000092 0.000000996 -0.000002639 15 6 0.000000156 -0.000001024 -0.000001514 16 6 0.000000081 -0.000000717 -0.000000086 17 6 -0.000000338 0.000001868 0.000000619 18 6 0.000000229 -0.000001160 -0.000001617 19 6 0.000000130 -0.000000438 0.000000006 20 6 -0.000000477 0.000002177 0.000000626 21 6 0.000000230 -0.000001697 0.000003850 22 6 0.000000581 -0.000002621 -0.000001928 23 6 -0.000000173 0.000001030 0.000000297 24 6 0.000000116 -0.000000445 -0.000001419 25 6 -0.000000283 0.000000321 0.000005013 26 6 0.000000310 -0.000001287 -0.000001744 27 6 -0.000000180 0.000001078 -0.000000848 28 6 0.000000175 -0.000000590 -0.000001573 29 6 -0.000000254 0.000001774 -0.000000641 30 6 -0.000000090 0.000000951 -0.000001031 31 6 -0.000000428 0.000001556 -0.000000738 32 1 0.000000312 -0.000001255 -0.000001874 33 1 0.000000214 -0.000001339 0.000001373 34 1 0.000000398 -0.000002310 0.000000964 35 1 -0.000000286 0.000001918 -0.000002298 36 1 -0.000000182 0.000001472 -0.000002595 37 1 0.000000003 0.000000653 -0.000003808 38 1 -0.000000325 0.000001502 0.000001717 39 1 -0.000000539 0.000002762 0.000000773 40 1 0.000000261 -0.000001361 -0.000000255 41 1 -0.000000660 0.000003328 0.000000863 42 1 0.000000411 -0.000002773 0.000003491 43 1 0.000000735 -0.000003556 -0.000002155 44 1 -0.000000407 0.000001174 0.000005831 45 1 0.000000529 -0.000002440 -0.000002148 46 1 -0.000000307 0.000001702 -0.000000632 47 1 0.000000283 -0.000001234 -0.000001792 48 1 -0.000000547 0.000002929 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005831 RMS 0.000001591 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 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00281 0.00323 0.00388 0.00548 Eigenvalues --- 0.00825 0.01020 0.01294 0.01537 0.01615 Eigenvalues --- 0.01850 0.01916 0.02060 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02217 0.02224 Eigenvalues --- 0.02233 0.02238 0.02265 0.02272 0.02298 Eigenvalues --- 0.02304 0.02308 0.02317 0.02352 0.02510 Eigenvalues --- 0.02538 0.02912 0.03011 0.03423 0.03932 Eigenvalues --- 0.04948 0.05099 0.05511 0.05593 0.05689 Eigenvalues --- 0.05854 0.05900 0.06674 0.06782 0.07419 Eigenvalues --- 0.07690 0.08286 0.08499 0.09395 0.12476 Eigenvalues --- 0.14687 0.14890 0.15628 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16012 0.16016 Eigenvalues --- 0.16095 0.16104 0.16136 0.16656 0.17328 Eigenvalues --- 0.18001 0.19268 0.20984 0.21959 0.22377 Eigenvalues --- 0.22772 0.23149 0.23522 0.23997 0.24196 Eigenvalues --- 0.24295 0.24622 0.24877 0.24998 0.25060 Eigenvalues --- 0.25190 0.25847 0.26265 0.26871 0.27537 Eigenvalues --- 0.28464 0.29598 0.29972 0.31299 0.31899 Eigenvalues --- 0.32556 0.32746 0.33994 0.34574 0.34695 Eigenvalues --- 0.34784 0.34806 0.35021 0.35099 0.35368 Eigenvalues --- 0.35514 0.35551 0.35623 0.35627 0.35660 Eigenvalues --- 0.35712 0.35767 0.35800 0.36177 0.36219 Eigenvalues --- 0.36454 0.40823 0.42239 0.42869 0.42927 Eigenvalues --- 0.43327 0.44726 0.45845 0.46332 0.46640 Eigenvalues --- 0.47078 0.47341 0.47866 0.47995 0.48168 Eigenvalues --- 0.48821 0.49539 0.49919 0.51166 0.52727 Eigenvalues --- 0.53033 0.54198 0.55478 0.56565 0.61974 Eigenvalues --- 0.64269 0.66617 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.98161590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12793997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04579 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 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1.14136 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 -0.00001 -0.00001 1.12534 D55 -0.97769 -0.00000 0.00000 -0.00001 -0.00001 -0.97770 D56 -3.06678 -0.00000 0.00000 -0.00001 -0.00001 -3.06679 D57 -1.07383 -0.00000 0.00000 -0.00001 -0.00001 -1.07384 D58 3.10631 -0.00000 0.00000 -0.00001 -0.00001 3.10631 D59 1.01722 -0.00000 0.00000 -0.00001 -0.00001 1.01722 D60 -3.11874 0.00000 0.00000 -0.00001 -0.00001 -3.11875 D61 1.06141 0.00000 0.00000 -0.00001 -0.00001 1.06140 D62 -1.02768 0.00000 0.00000 -0.00001 -0.00001 -1.02769 D63 1.94440 0.00000 0.00000 0.00000 0.00000 1.94441 D64 -1.22740 0.00000 0.00000 0.00000 0.00000 -1.22739 D65 -2.15641 0.00000 0.00000 0.00000 0.00000 -2.15641 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0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12921 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00001 -0.00001 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.115514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742092 2.564969 2 9 0 -3.544090 -1.096292 1.742081 3 9 0 -7.012073 -1.095464 -1.396276 4 8 0 -0.865234 0.259233 -1.277724 5 7 0 -2.115851 2.041387 0.697972 6 7 0 1.541437 -1.027599 0.241463 7 7 0 -1.825190 2.732947 -0.428606 8 7 0 -3.466529 3.760654 0.715298 9 7 0 8.631443 0.989135 -1.646287 10 6 0 -1.554563 -0.222024 -0.147400 11 6 0 -0.891113 -1.573637 0.259099 12 6 0 -1.418853 0.803653 1.001153 13 6 0 -3.034125 -0.459198 -0.479887 14 6 0 -0.807403 -2.533746 -0.931421 15 6 0 0.474799 -1.398875 0.874069 16 6 0 -3.958746 -0.882442 0.470420 17 6 0 -3.520404 -0.262443 -1.771215 18 6 0 2.647323 -0.984044 1.066495 19 6 0 -5.295156 -1.103953 0.198088 20 6 0 -4.854925 -0.471535 -2.097395 21 6 0 -3.096794 2.668774 1.361287 22 6 0 2.403779 -1.338317 2.362198 23 6 0 -5.719134 -0.888650 -1.101605 24 6 0 3.943455 -0.568811 0.499219 25 6 0 -2.662864 3.751172 -0.373927 26 6 0 5.124100 -0.628017 1.248124 27 6 0 4.002190 -0.102661 -0.818147 28 6 0 6.330496 -0.227962 0.702057 29 6 0 5.204130 0.299034 -1.375090 30 6 0 6.375542 0.238925 -0.615442 31 6 0 7.623690 0.653874 -1.186116 32 1 0 -1.536255 -2.013694 1.023201 33 1 0 -0.361578 1.030401 1.145471 34 1 0 -1.832995 0.414660 1.929542 35 1 0 -0.149590 -2.126573 -1.698734 36 1 0 -1.795159 -2.698621 -1.365849 37 1 0 -0.410395 -3.497934 -0.606832 38 1 0 -1.056856 1.213228 -1.356974 39 1 0 -2.821401 0.056124 -2.533931 40 1 0 -5.975929 -1.431703 0.973083 41 1 0 -5.224430 -0.316832 -3.103687 42 1 0 -3.499164 2.303558 2.295300 43 1 0 3.089953 -1.379089 3.194281 44 1 0 -2.689041 4.508805 -1.144106 45 1 0 5.108179 -0.996075 2.267348 46 1 0 3.089216 -0.058780 -1.398266 47 1 0 7.239680 -0.278221 1.289733 48 1 0 5.240024 0.660539 -2.396255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623217 4.258279 6.295465 0.000000 5 N 5.099222 3.602091 6.180509 2.939982 0.000000 6 N 2.557091 5.302750 8.709152 3.123449 4.796127 7 N 5.967311 4.725418 6.518962 2.785997 1.353484 8 N 7.173828 4.964899 6.372715 4.795709 2.186438 9 N 9.345740 12.809124 15.783778 9.531814 11.050209 10 C 3.869028 2.879704 5.666304 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842003 12 C 3.690748 2.945403 6.374827 2.407524 1.452483 13 C 5.022100 2.367086 4.131425 2.420077 2.912645 14 C 3.907782 4.086972 6.386131 2.814960 5.029791 15 C 1.746878 4.122678 7.829417 3.029063 4.310206 16 C 5.222992 1.354544 3.585072 3.732190 3.463641 17 C 6.261883 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229174 9.969031 4.402177 5.654809 19 C 6.521439 2.334567 2.343047 4.864206 4.500114 20 C 7.398972 4.104897 2.352476 4.138056 4.650955 21 C 5.973866 3.810617 6.091228 4.213091 1.340094 22 C 1.716314 5.985004 10.141172 5.146615 5.883799 23 C 7.483050 3.586151 1.342123 4.990891 4.980687 24 C 3.981809 7.608303 11.130761 5.192945 6.600592 25 C 7.102612 5.362085 6.591714 4.030132 2.090827 26 C 4.703768 8.694872 12.429724 6.560431 7.735973 27 C 4.972214 8.030468 11.074018 4.902448 6.657776 28 C 6.076777 9.967101 13.534389 7.478999 8.745898 29 C 6.288665 9.391222 12.295555 6.070276 7.804839 30 C 6.760813 10.282987 13.476591 7.271030 8.779389 31 C 8.190623 11.677188 14.741434 8.498586 10.016668 32 H 2.769235 2.321598 6.056534 3.303138 4.109183 33 H 3.306489 3.873906 7.430266 2.592344 2.073601 34 H 3.422998 2.290407 6.337537 3.353696 2.059857 35 H 4.374090 4.941995 6.946102 2.526156 5.194446 36 H 4.778490 3.909661 5.457767 3.101841 5.179756 37 H 3.805942 4.594053 7.069457 3.843602 5.940974 38 H 5.231929 4.596124 6.387191 0.976271 2.455631 39 H 6.478659 4.487161 4.492454 2.333644 3.858013 40 H 6.916773 2.572488 2.607779 5.834775 5.199830 41 H 8.356735 5.187732 2.591753 4.761153 5.447667 42 H 5.871837 3.444859 6.125489 4.887060 2.129259 43 H 2.452044 6.797014 11.099756 6.190835 6.710560 44 H 8.040164 6.362255 7.082373 4.626337 3.132084 45 H 4.433534 8.668778 12.662248 7.058683 7.992229 46 H 4.901228 7.412082 10.154346 3.969048 5.991464 47 H 6.775763 10.824212 14.525666 8.518822 9.656952 48 H 7.110879 9.867772 12.417623 6.219834 8.098757 6 7 8 9 10 6 N 0.000000 7 N 5.091648 0.000000 8 N 6.944898 2.249154 0.000000 9 N 7.609140 10.670745 12.634055 0.000000 10 C 3.222636 2.980633 4.501287 10.366692 0.000000 11 C 2.493145 4.460056 5.941005 10.043773 1.559571 12 C 3.562855 2.435466 3.608122 10.394797 1.545835 13 C 4.666819 3.413787 4.407107 11.812859 1.534895 14 C 3.026745 5.387649 7.028663 10.100176 2.552840 15 C 1.294509 4.904983 6.494614 8.864854 2.558649 16 C 5.506860 4.293174 4.675530 12.903337 2.568647 17 C 5.500779 3.694416 4.729795 12.216769 2.550086 18 C 1.380420 6.004559 7.746915 6.860198 4.439602 19 C 6.837157 5.211066 5.222622 14.203271 3.858652 20 C 6.833221 4.715173 5.267856 13.572736 3.841500 21 C 6.035758 2.196546 1.321441 12.223675 3.607122 22 C 2.310345 6.499842 7.948100 7.763297 4.817952 23 C 7.385055 5.360195 5.476439 14.483156 4.324182 24 C 2.458986 6.711164 8.584801 5.385873 5.546763 25 C 6.394647 1.319648 1.353654 11.696543 4.131094 26 C 3.742794 7.899376 9.661431 4.826412 6.834973 27 C 2.834359 6.492362 8.547422 4.827817 5.598362 28 C 4.877156 8.749891 10.577851 3.505767 7.930685 29 C 4.217644 7.498740 9.567281 3.506602 6.889025 30 C 5.070201 8.573625 10.537543 2.591244 7.957268 31 C 6.469863 9.704519 11.673064 1.157465 9.278279 32 H 3.325009 4.972105 6.096216 10.932760 2.140262 33 H 2.945176 2.741996 4.156928 9.416478 2.159467 34 H 4.039371 3.306868 3.916439 11.073439 2.190109 35 H 2.798514 5.294884 7.175589 9.317561 2.829822 36 H 4.063082 5.511919 6.989054 11.063102 2.770566 37 H 3.260646 6.391971 7.985930 10.147369 3.500255 38 H 3.785159 1.939523 4.073109 9.695208 1.941837 39 H 5.283145 3.548268 4.969630 11.525019 2.716206 40 H 7.563687 6.044640 5.772704 15.036518 4.718822 41 H 7.581041 5.292641 5.856685 13.993384 4.713443 42 H 6.381420 3.225869 2.149558 12.822459 4.015822 43 H 3.352698 7.361575 8.691938 7.729663 5.837565 44 H 7.104120 2.100440 2.149791 11.865649 4.966005 45 H 4.102055 8.321381 9.927787 5.627698 7.128976 46 H 2.454169 5.734576 7.876104 5.645876 4.812069 47 H 5.842123 9.705240 11.457111 3.487609 8.911073 48 H 4.846329 7.621270 9.751745 3.488861 7.211288 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876692 2.488326 0.000000 16 C 3.151631 3.094454 1.391813 3.823993 4.481736 17 C 3.571354 3.638558 1.393810 3.636543 4.924495 18 C 3.676961 4.442288 5.911482 4.281165 2.220129 19 C 4.429438 4.394269 2.446961 4.843555 5.816899 20 C 4.741254 4.799343 2.435528 4.689844 6.172156 21 C 4.906923 2.534533 3.630160 6.128951 5.435018 22 C 3.915956 4.588354 6.198475 4.752753 2.437039 23 C 5.062658 5.077194 2.789307 5.182702 6.521382 24 C 4.943722 5.557872 7.046793 5.336512 3.586237 25 C 5.647425 3.482280 4.228035 6.576757 6.158361 26 C 6.168886 6.702306 8.340933 6.600375 4.727593 27 C 5.221939 5.789557 7.053458 5.390287 4.121438 28 C 7.359259 7.823433 9.441747 7.676881 5.974095 29 C 6.582512 7.054437 8.321367 6.660332 5.505287 30 C 7.540191 7.980281 9.436503 7.705988 6.302365 31 C 8.919211 9.304524 10.739027 9.017157 7.717822 32 H 1.092570 2.819878 2.630466 2.149936 2.108217 33 H 2.801263 1.090904 3.464564 4.149142 2.583518 34 H 2.762398 1.088455 2.830492 4.234388 3.119110 35 H 2.165341 4.181703 3.547713 1.089622 2.745673 36 H 2.173326 4.243846 2.708317 1.091592 3.443731 37 H 2.164220 4.701729 4.016714 1.092077 2.717110 38 H 3.225799 2.420652 2.734206 3.779303 3.761196 39 H 3.766051 3.875920 2.128357 3.651253 4.959477 40 H 5.136659 5.075879 3.422148 5.617410 6.451571 41 H 5.627213 5.708556 3.420823 5.398479 7.033816 42 H 5.097125 2.872669 3.943444 6.407559 5.614294 43 H 4.949953 5.468410 7.200698 5.791722 3.496114 44 H 6.495970 4.465833 5.024074 7.292689 6.998828 45 H 6.352807 6.887991 8.610032 6.898599 4.855068 46 H 4.569975 5.179159 6.204761 4.639725 3.714100 47 H 8.297596 8.730631 10.426667 8.647339 6.869662 48 H 7.045089 7.476864 8.566669 6.994324 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633685 6.827457 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761348 4.310922 6.813579 4.518772 4.991498 22 C 6.653447 7.303324 1.365162 8.000744 8.563180 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908474 7.807556 1.474510 9.258995 9.174059 25 C 4.884937 4.335539 7.259144 5.552333 5.060309 26 C 9.119629 9.163924 2.508818 10.482843 10.526059 27 C 8.102158 7.584411 2.482816 9.406166 8.956619 28 C 10.312637 10.156697 3.777597 11.669496 11.532991 29 C 9.421258 8.751553 3.760970 10.708794 10.114351 30 C 10.451510 9.975817 4.268979 11.775837 11.350080 31 C 11.800728 11.197000 5.702742 13.111161 12.562356 32 H 2.730158 3.848700 4.308639 3.954463 4.809360 33 H 4.129682 4.489620 3.621838 5.458314 5.741268 34 H 2.886230 4.123277 4.772261 4.158206 5.112105 35 H 4.556617 3.852612 4.095679 5.578578 5.003824 36 H 3.369199 3.012599 5.347122 4.151969 3.854509 37 H 4.537848 4.636415 4.297593 5.499085 5.579849 38 H 4.018976 2.901426 4.941877 5.074518 4.220424 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833551 2.163827 8.933090 3.395037 1.083093 42 H 3.700270 4.808467 7.077966 4.385775 5.369823 43 H 7.572994 8.342654 2.208949 8.908588 9.588878 44 H 5.769262 4.883568 7.970880 6.332169 5.513945 45 H 9.243970 9.555138 2.738249 10.607679 10.889883 46 H 7.337859 6.623266 2.669538 8.598746 7.985519 47 H 11.244603 11.187004 4.651641 12.609347 12.561428 48 H 9.757867 8.831063 4.627892 10.992454 10.162622 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059424 8.842050 0.000000 24 C 7.796808 2.536421 9.799518 0.000000 25 C 2.090658 7.685060 5.603414 7.941542 0.000000 26 C 8.858032 3.024208 11.097967 1.399388 9.079932 27 C 7.926308 3.767805 9.757165 1.398642 7.711829 28 C 9.884303 4.405458 12.201774 2.419770 9.893016 29 C 9.055869 4.948758 10.991046 2.419813 8.649230 30 C 9.976811 5.208544 12.156848 2.794629 9.699845 31 C 11.201690 6.618672 13.431957 4.228409 10.773398 32 H 4.947231 4.215793 4.824625 5.691174 6.037789 33 H 3.195661 3.839068 6.118457 4.637718 3.873898 34 H 2.645965 4.605472 5.097896 6.031618 4.138474 35 H 6.406645 4.861297 5.736622 4.900065 6.528365 36 H 6.159582 5.777529 4.329365 6.398926 6.583058 37 H 7.008461 4.625868 5.935981 5.362754 7.594564 38 H 3.697149 5.684946 5.120541 5.623542 3.160191 39 H 4.698352 7.295138 3.367642 7.440014 4.283005 40 H 5.025339 8.494578 2.159903 9.968114 6.297065 41 H 5.777255 9.439751 2.140102 9.853657 5.528279 42 H 1.080585 6.936315 5.163083 8.177346 3.149565 43 H 7.617145 1.079287 9.813011 2.940812 8.493915 44 H 3.135119 8.509983 6.189974 8.513090 1.080679 45 H 9.031813 2.727619 11.339845 2.159957 9.481656 46 H 7.302150 4.030897 8.852329 2.142500 6.975058 47 H 10.748608 5.065562 13.191739 3.402125 10.819619 48 H 9.362406 5.889192 11.143574 3.402376 8.723385 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398504 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806689 6.141415 8.073273 7.518863 8.387847 33 H 5.731802 4.917530 6.823778 6.153474 7.008283 34 H 7.067721 6.470456 8.280234 7.775288 8.595808 35 H 6.224263 4.702014 7.166592 5.886480 7.024703 36 H 7.680911 6.375597 8.741090 7.614202 8.715081 37 H 6.504454 5.571665 7.605624 6.821297 7.746815 38 H 6.955640 5.255078 7.803179 6.327403 7.532574 39 H 8.826266 7.037792 9.711309 8.112402 9.396689 40 H 11.132484 10.224369 12.368126 11.554354 12.564762 41 H 11.230636 9.507896 12.165850 10.588778 11.876851 42 H 9.167955 8.470759 10.274689 9.655942 10.499760 43 H 2.913655 4.308250 4.247045 5.307070 5.284605 44 H 9.651678 8.132923 10.353614 8.948613 10.033844 45 H 1.083760 3.397304 2.129364 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327219 3.265169 0.000000 34 H 9.959590 2.608910 1.777350 0.000000 35 H 8.271490 3.056879 4.254518 4.738787 0.000000 36 H 9.999312 2.498743 4.718844 4.533602 1.773681 37 H 9.061987 2.475386 4.855797 4.874974 1.772258 38 H 8.700226 4.038327 2.603665 3.470056 3.477672 39 H 10.548641 4.311489 4.531880 4.585638 3.549689 40 H 13.927003 4.477938 6.132912 4.635490 6.447300 41 H 13.026647 5.789057 6.596796 6.113125 5.568039 42 H 11.771134 4.910185 3.575959 2.545159 6.840908 43 H 6.623865 5.149574 4.681488 5.390039 5.915655 44 H 11.009754 6.969155 4.770591 5.190583 7.126336 45 H 4.580015 6.836077 5.939988 7.091135 6.682213 46 H 4.595034 5.574960 4.423222 5.960421 3.854338 47 H 2.673218 8.949856 7.714430 9.121561 8.182216 48 H 2.673265 8.047493 6.637662 8.294611 6.107575 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814112 0.000000 39 H 3.163258 4.707227 2.416140 0.000000 40 H 4.955252 6.143338 6.051620 4.946092 0.000000 41 H 4.522488 6.287180 4.770825 2.497653 4.292754 42 H 6.428798 7.184718 4.526897 5.369525 4.672772 43 H 6.811775 5.584837 6.680573 8.355618 9.334169 44 H 7.266029 8.341988 3.683771 4.666422 7.111663 45 H 7.984664 6.706331 7.484944 9.329396 11.167916 46 H 5.552201 4.970054 4.337006 6.019828 9.470220 47 H 9.723105 8.513939 8.835269 10.768358 13.269631 48 H 7.863808 7.240316 6.405955 8.085223 11.896533 41 42 43 44 45 41 H 0.000000 42 H 6.244362 0.000000 43 H 10.484358 7.601745 0.000000 44 H 5.792661 4.165204 9.321249 0.000000 45 H 11.664999 9.218173 2.253695 10.135994 0.000000 46 H 8.490687 7.913901 4.778568 7.369917 4.288527 47 H 13.215811 11.090515 4.696748 11.287989 2.452415 48 H 10.533779 10.054034 6.327478 8.902084 4.950852 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746818 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2999085638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000539 -0.000003049 -0.000002279 2 9 0.000000421 -0.000002098 -0.000000484 3 9 -0.000000076 0.000001328 0.000000438 4 8 -0.000000138 0.000001437 0.000000477 5 7 0.000000024 -0.000001060 0.000002906 6 7 0.000000210 -0.000000284 -0.000001370 7 7 0.000000219 0.000000436 0.000003380 8 7 0.000000063 -0.000001147 0.000005108 9 7 -0.000000419 0.000002159 -0.000000702 10 6 0.000000019 0.000000277 0.000000129 11 6 0.000000109 -0.000000482 -0.000001321 12 6 0.000000117 -0.000001070 0.000001359 13 6 -0.000000203 0.000000407 -0.000000028 14 6 -0.000000045 0.000000769 -0.000002857 15 6 0.000000251 -0.000000945 -0.000001316 16 6 -0.000000167 -0.000000852 0.000000243 17 6 -0.000000467 0.000001871 0.000000481 18 6 -0.000000083 -0.000001206 -0.000001737 19 6 0.000000511 -0.000000432 0.000000303 20 6 -0.000000473 0.000002173 0.000000719 21 6 0.000000094 -0.000001582 0.000003966 22 6 0.000000726 -0.000002568 -0.000001757 23 6 -0.000000458 0.000001081 -0.000000147 24 6 0.000000294 -0.000000410 -0.000001290 25 6 -0.000000487 0.000000271 0.000005271 26 6 0.000000494 -0.000001241 -0.000001635 27 6 -0.000000176 0.000001197 -0.000001347 28 6 0.000000021 -0.000000741 -0.000001088 29 6 -0.000000460 0.000001667 -0.000000620 30 6 -0.000000153 0.000000995 -0.000001361 31 6 -0.000000251 0.000001659 -0.000000633 32 1 0.000000353 -0.000001162 -0.000001872 33 1 0.000000182 -0.000001365 0.000001321 34 1 0.000000364 -0.000002310 0.000000935 35 1 -0.000000302 0.000001954 -0.000002242 36 1 -0.000000152 0.000001507 -0.000002565 37 1 -0.000000086 0.000000704 -0.000003771 38 1 -0.000000340 0.000001559 0.000001687 39 1 -0.000000493 0.000002764 0.000000860 40 1 0.000000205 -0.000001386 -0.000000250 41 1 -0.000000714 0.000003325 0.000000840 42 1 0.000000387 -0.000002707 0.000003492 43 1 0.000000806 -0.000003573 -0.000002176 44 1 -0.000000361 0.000001134 0.000005800 45 1 0.000000530 -0.000002372 -0.000002170 46 1 -0.000000215 0.000001657 -0.000000575 47 1 0.000000340 -0.000001207 -0.000001756 48 1 -0.000000558 0.000002915 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005800 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000086 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= 4.73D-11 DEPred=-2.12D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00124 0.00264 0.00300 0.00367 0.00548 Eigenvalues --- 0.00749 0.01020 0.01292 0.01541 0.01588 Eigenvalues --- 0.01845 0.01916 0.02061 0.02119 0.02145 Eigenvalues --- 0.02174 0.02186 0.02202 0.02216 0.02223 Eigenvalues --- 0.02234 0.02239 0.02265 0.02272 0.02294 Eigenvalues --- 0.02303 0.02309 0.02316 0.02351 0.02509 Eigenvalues --- 0.02535 0.02926 0.02979 0.03403 0.03933 Eigenvalues --- 0.04943 0.05107 0.05505 0.05601 0.05684 Eigenvalues --- 0.05875 0.05889 0.06702 0.06771 0.07422 Eigenvalues --- 0.07685 0.08305 0.08509 0.09391 0.12577 Eigenvalues --- 0.14592 0.15147 0.15558 0.15986 0.15999 Eigenvalues --- 0.16001 0.16003 0.16010 0.16011 0.16018 Eigenvalues --- 0.16071 0.16099 0.16146 0.16647 0.17314 Eigenvalues --- 0.18117 0.19300 0.20912 0.21967 0.22340 Eigenvalues --- 0.22773 0.23109 0.23357 0.24045 0.24240 Eigenvalues --- 0.24289 0.24632 0.24886 0.24993 0.25041 Eigenvalues --- 0.25213 0.25842 0.26269 0.26901 0.27520 Eigenvalues --- 0.28466 0.29589 0.29985 0.31372 0.31982 Eigenvalues --- 0.32311 0.32771 0.33916 0.34572 0.34694 Eigenvalues --- 0.34779 0.34805 0.35023 0.35105 0.35358 Eigenvalues --- 0.35515 0.35557 0.35622 0.35641 0.35667 Eigenvalues --- 0.35709 0.35746 0.35799 0.36207 0.36226 Eigenvalues --- 0.36377 0.40732 0.42219 0.42871 0.43287 Eigenvalues --- 0.43313 0.44314 0.45433 0.46331 0.46542 Eigenvalues --- 0.46954 0.47237 0.47777 0.48015 0.48204 Eigenvalues --- 0.48701 0.49469 0.50030 0.51210 0.52837 Eigenvalues --- 0.53189 0.54218 0.55456 0.56526 0.62029 Eigenvalues --- 0.64125 0.66333 1.30458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.24342810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44141 0.55859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 -0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 0.00000 2.12212 A64 2.08649 0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 0.00000 -0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 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0.00001 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00001 -1.02768 D63 1.94441 -0.00000 -0.00000 0.00001 0.00001 1.94441 D64 -1.22739 -0.00000 -0.00000 0.00001 0.00000 -1.22739 D65 -2.15641 -0.00000 -0.00000 0.00001 0.00001 -2.15640 D66 0.95498 -0.00000 -0.00000 0.00001 0.00000 0.95498 D67 -0.09379 0.00000 -0.00000 0.00001 0.00001 -0.09379 D68 3.01759 -0.00000 -0.00000 0.00001 0.00000 3.01760 D69 -0.00036 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 -0.00000 0.00000 -0.00000 -3.12986 D77 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 -0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D86 -3.13376 -0.00000 -0.00001 -0.00000 -0.00001 -3.13376 D87 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D89 -3.03194 -0.00000 -0.00004 -0.00000 -0.00005 -3.03198 D90 0.11034 -0.00000 -0.00004 -0.00000 -0.00005 0.11029 D91 0.11487 -0.00000 -0.00005 -0.00000 -0.00005 0.11482 D92 -3.02603 -0.00000 -0.00005 -0.00000 -0.00005 -3.02608 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 -0.00000 -0.00001 0.01306 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12921 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13693 0.00000 0.00000 -0.00000 0.00000 3.13693 D106 -0.00288 -0.00000 0.00000 -0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.624121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742110 2.564959 2 9 0 -3.544088 -1.096293 1.742079 3 9 0 -7.012075 -1.095453 -1.396272 4 8 0 -0.865235 0.259237 -1.277727 5 7 0 -2.115849 2.041384 0.697980 6 7 0 1.541437 -1.027599 0.241459 7 7 0 -1.825189 2.732949 -0.428597 8 7 0 -3.466529 3.760649 0.715313 9 7 0 8.631444 0.989135 -1.646285 10 6 0 -1.554563 -0.222023 -0.147403 11 6 0 -0.891114 -1.573638 0.259092 12 6 0 -1.418851 0.803650 1.001154 13 6 0 -3.034126 -0.459195 -0.479889 14 6 0 -0.807404 -2.533744 -0.931431 15 6 0 0.474799 -1.398879 0.874063 16 6 0 -3.958745 -0.882440 0.470420 17 6 0 -3.520407 -0.262436 -1.771215 18 6 0 2.647322 -0.984049 1.066491 19 6 0 -5.295156 -1.103948 0.198088 20 6 0 -4.854928 -0.471525 -2.097394 21 6 0 -3.096792 2.668768 1.361298 22 6 0 2.403779 -1.338331 2.362191 23 6 0 -5.719136 -0.888641 -1.101604 24 6 0 3.943455 -0.568811 0.499218 25 6 0 -2.662865 3.751172 -0.373913 26 6 0 5.124092 -0.627972 1.248140 27 6 0 4.002199 -0.102705 -0.818163 28 6 0 6.330488 -0.227916 0.702074 29 6 0 5.204140 0.298989 -1.375106 30 6 0 6.375543 0.238926 -0.615441 31 6 0 7.623691 0.653874 -1.186114 32 1 0 -1.536255 -2.013696 1.023193 33 1 0 -0.361576 1.030397 1.145471 34 1 0 -1.832992 0.414652 1.929541 35 1 0 -0.149585 -2.126573 -1.698739 36 1 0 -1.795159 -2.698610 -1.365865 37 1 0 -0.410405 -3.497936 -0.606842 38 1 0 -1.056855 1.213233 -1.356973 39 1 0 -2.821403 0.056132 -2.533930 40 1 0 -5.975929 -1.431699 0.973083 41 1 0 -5.224436 -0.316819 -3.103685 42 1 0 -3.499161 2.303549 2.295310 43 1 0 3.089955 -1.379113 3.194274 44 1 0 -2.689044 4.508808 -1.144089 45 1 0 5.108164 -0.995990 2.267378 46 1 0 3.089231 -0.058859 -1.398295 47 1 0 7.239665 -0.278139 1.289764 48 1 0 5.240040 0.660459 -2.396283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623222 4.258279 6.295465 0.000000 5 N 5.099227 3.602086 6.180507 2.939983 0.000000 6 N 2.557090 5.302749 8.709153 3.123450 4.796124 7 N 5.967317 4.725414 6.518960 2.785998 1.353484 8 N 7.173832 4.964892 6.372708 4.795709 2.186438 9 N 9.345740 12.809122 15.783780 9.531815 11.050209 10 C 3.869031 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358857 2.392052 3.842002 12 C 3.690753 2.945401 6.374826 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912645 14 C 3.907779 4.086974 6.386134 2.814961 5.029791 15 C 1.746877 4.122677 7.829417 3.029066 4.310206 16 C 5.222993 1.354544 3.585071 3.732191 3.463639 17 C 6.261885 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229172 9.969031 4.402179 5.654807 19 C 6.521438 2.334567 2.343047 4.864207 4.500110 20 C 7.398974 4.104898 2.352476 4.138058 4.650954 21 C 5.973870 3.810611 6.091223 4.213092 1.340094 22 C 1.716314 5.985002 10.141171 5.146618 5.883801 23 C 7.483050 3.586151 1.342122 4.990892 4.980685 24 C 3.981809 7.608301 11.130763 5.192947 6.600590 25 C 7.102618 5.362080 6.591709 4.030133 2.090827 26 C 4.703768 8.694863 12.429723 6.560425 7.735947 27 C 4.972216 8.030473 11.074023 4.902460 6.657802 28 C 6.076777 9.967093 13.534388 7.478994 8.745876 29 C 6.288666 9.391227 12.295561 6.070286 7.804861 30 C 6.760814 10.282985 13.476594 7.271031 8.779389 31 C 8.190624 11.677186 14.741437 8.498588 10.016668 32 H 2.769234 2.321598 6.056532 3.303138 4.109180 33 H 3.306496 3.873904 7.430265 2.592344 2.073601 34 H 3.423001 2.290403 6.337535 3.353696 2.059856 35 H 4.374083 4.941999 6.946112 2.526162 5.194450 36 H 4.778489 3.909665 5.457770 3.101836 5.179753 37 H 3.805938 4.594049 7.069454 3.843605 5.940973 38 H 5.231934 4.596124 6.387192 0.976272 2.455633 39 H 6.478661 4.487161 4.492454 2.333644 3.858014 40 H 6.916772 2.572489 2.607778 5.834776 5.199827 41 H 8.356737 5.187733 2.591753 4.761155 5.447668 42 H 5.871840 3.444853 6.125484 4.887062 2.129260 43 H 2.452045 6.797013 11.099756 6.190840 6.710565 44 H 8.040170 6.362250 7.082368 4.626337 3.132084 45 H 4.433534 8.668764 12.662244 7.058673 7.992185 46 H 4.901230 7.412094 10.154355 3.969071 5.991515 47 H 6.775763 10.824200 14.525663 8.518814 9.656917 48 H 7.110880 9.867782 12.417631 6.219849 8.098797 6 7 8 9 10 6 N 0.000000 7 N 5.091647 0.000000 8 N 6.944896 2.249154 0.000000 9 N 7.609139 10.670747 12.634057 0.000000 10 C 3.222636 2.980632 4.501286 10.366692 0.000000 11 C 2.493145 4.460056 5.941003 10.043773 1.559572 12 C 3.562852 2.435466 3.608121 10.394795 1.545835 13 C 4.666819 3.413787 4.407104 11.812860 1.534895 14 C 3.026747 5.387651 7.028662 10.100176 2.552841 15 C 1.294509 4.904984 6.494614 8.864854 2.558650 16 C 5.506859 4.293172 4.675524 12.903337 2.568647 17 C 5.500781 3.694417 4.729793 12.216772 2.550087 18 C 1.380419 6.004558 7.746913 6.860199 4.439602 19 C 6.837157 5.211063 5.222615 14.203271 3.858652 20 C 6.833223 4.715173 5.267852 13.572740 3.841501 21 C 6.035755 2.196546 1.321441 12.223676 3.607121 22 C 2.310345 6.499846 7.948102 7.763298 4.817954 23 C 7.385056 5.360193 5.476433 14.483158 4.324182 24 C 2.458987 6.711163 8.584800 5.385873 5.546763 25 C 6.394646 1.319648 1.353653 11.696547 4.131093 26 C 3.742796 7.899351 9.661401 4.826412 6.834966 27 C 2.834357 6.492392 8.547453 4.827817 5.598371 28 C 4.877158 8.749869 10.577824 3.505768 7.930679 29 C 4.217643 7.498767 9.567311 3.506602 6.889033 30 C 5.070201 8.573626 10.537544 2.591244 7.957268 31 C 6.469863 9.704521 11.673065 1.157465 9.278279 32 H 3.325009 4.972103 6.096213 10.932759 2.140262 33 H 2.945172 2.741995 4.156928 9.416476 2.159467 34 H 4.039366 3.306868 3.916439 11.073436 2.190108 35 H 2.798511 5.294890 7.175594 9.317556 2.829826 36 H 4.063082 5.511915 6.989049 11.063099 2.770563 37 H 3.260654 6.391972 7.985928 10.147378 3.500255 38 H 3.785159 1.939525 4.073111 9.695208 1.941837 39 H 5.283146 3.548270 4.969629 11.525022 2.716205 40 H 7.563687 6.044637 5.772696 15.036518 4.718822 41 H 7.581044 5.292642 5.856682 13.993389 4.713444 42 H 6.381417 3.225870 2.149558 12.822459 4.015822 43 H 3.352698 7.361582 8.691944 7.729665 5.837568 44 H 7.104119 2.100440 2.149791 11.865654 4.966004 45 H 4.102059 8.321337 9.927734 5.627698 7.128964 46 H 2.454164 5.734635 7.876165 5.645876 4.812087 47 H 5.842126 9.705205 11.457068 3.487609 8.911063 48 H 4.846327 7.621316 9.751797 3.488861 7.211301 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531717 3.904734 3.076676 0.000000 15 C 1.508127 2.907438 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823996 4.481736 17 C 3.571355 3.638558 1.393810 3.636545 4.924497 18 C 3.676961 4.442286 5.911482 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843557 5.816898 20 C 4.741256 4.799343 2.435528 4.689847 6.172158 21 C 4.906922 2.534533 3.630158 6.128950 5.435017 22 C 3.915957 4.588356 6.198477 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182705 6.521383 24 C 4.943722 5.557869 7.046794 5.336514 3.586237 25 C 5.647424 3.482279 4.228032 6.576757 6.158361 26 C 6.168889 6.702286 8.340928 6.600389 4.727595 27 C 5.221937 5.789575 7.053466 5.390274 4.121438 28 C 7.359261 7.823415 9.441743 7.676893 5.974096 29 C 6.582511 7.054452 8.321375 6.660321 5.505287 30 C 7.540191 7.980280 9.436504 7.705989 6.302365 31 C 8.919211 9.304522 10.739028 9.017158 7.717822 32 H 1.092570 2.819877 2.630465 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149142 2.583518 34 H 2.762396 1.088455 2.830492 4.234386 3.119107 35 H 2.165341 4.181705 3.547720 1.089622 2.745669 36 H 2.173326 4.243843 2.708316 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420653 2.734207 3.779305 3.761198 39 H 3.766051 3.875920 2.128356 3.651254 4.959478 40 H 5.136660 5.075878 3.422148 5.617413 6.451571 41 H 5.627214 5.708557 3.420823 5.398482 7.033819 42 H 5.097124 2.872670 3.943443 6.407559 5.614293 43 H 4.949953 5.468415 7.200700 5.791720 3.496113 44 H 6.495969 4.465831 5.024071 7.292689 6.998829 45 H 6.352812 6.887957 8.610024 6.898624 4.855072 46 H 4.569971 5.179197 6.204776 4.639697 3.714098 47 H 8.297600 8.730605 10.426660 8.647357 6.869664 48 H 7.045086 7.476891 8.566680 6.994305 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633684 6.827458 0.000000 19 C 1.381747 2.781372 7.990711 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761344 4.310922 6.813577 4.518766 4.991496 22 C 6.653447 7.303327 1.365162 8.000743 8.563182 23 C 2.360142 2.382209 8.643342 1.383949 1.382910 24 C 7.908474 7.807558 1.474510 9.258995 9.174062 25 C 4.884932 4.335537 7.259144 5.552327 5.060306 26 C 9.119624 9.163923 2.508819 10.482838 10.526059 27 C 8.102164 7.584419 2.482817 9.406172 8.956627 28 C 10.312632 10.156696 3.777597 11.669491 11.532992 29 C 9.421263 8.751561 3.760970 10.708799 10.114358 30 C 10.451510 9.975821 4.268980 11.775838 11.350084 31 C 11.800729 11.197003 5.702742 13.111162 12.562360 32 H 2.730157 3.848699 4.308639 3.954462 4.809360 33 H 4.129681 4.489620 3.621836 5.458313 5.741268 34 H 2.886228 4.123277 4.772257 4.158203 5.112105 35 H 4.556624 3.852623 4.095674 5.578586 5.003835 36 H 3.369202 3.012596 5.347122 4.151973 3.854508 37 H 4.537845 4.636414 4.297600 5.499081 5.579847 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635368 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700266 4.808467 7.077963 4.385769 5.369822 43 H 7.572994 8.342657 2.208949 8.908587 9.588881 44 H 5.769257 4.883566 7.970881 6.332163 5.513942 45 H 9.243961 9.555133 2.738250 10.607671 10.889881 46 H 7.337872 6.623279 2.669538 8.598756 7.985531 47 H 11.244594 11.187001 4.651642 12.609340 12.561426 48 H 9.757877 8.831074 4.627893 10.992463 10.162632 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059420 8.842050 0.000000 24 C 7.796806 2.536421 9.799520 0.000000 25 C 2.090657 7.685063 5.603409 7.941542 0.000000 26 C 8.858003 3.024206 11.097965 1.399388 9.079904 27 C 7.926335 3.767807 9.757171 1.398642 7.711862 28 C 9.884278 4.405457 12.201772 2.419770 9.892992 29 C 9.055894 4.948760 10.991052 2.419813 8.649262 30 C 9.976811 5.208545 12.156851 2.794629 9.699847 31 C 11.201690 6.618673 13.431959 4.228409 10.773401 32 H 4.947227 4.215793 4.824624 5.691175 6.037786 33 H 3.195661 3.839071 6.118456 4.637715 3.873898 34 H 2.645965 4.605471 5.097894 6.031614 4.138473 35 H 6.406649 4.861291 5.736632 4.900062 6.528371 36 H 6.159579 5.777529 4.329367 6.398927 6.583052 37 H 7.008458 4.625871 5.935978 5.362764 7.594564 38 H 3.697151 5.684949 5.120542 5.623542 3.160192 39 H 4.698352 7.295140 3.367642 7.440017 4.283005 40 H 5.025333 8.494578 2.159903 9.968114 6.297059 41 H 5.777254 9.439754 2.140102 9.853661 5.528277 42 H 1.080585 6.936315 5.163079 8.177343 3.149564 43 H 7.617150 1.079287 9.813012 2.940812 8.493923 44 H 3.135119 8.509987 6.189969 8.513090 1.080679 45 H 9.031763 2.727615 11.339841 2.159958 9.481607 46 H 7.302204 4.030900 8.852339 2.142500 6.975121 47 H 10.748568 5.065560 13.191735 3.402125 10.819578 48 H 9.362451 5.889194 11.143583 3.402376 8.723440 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387847 33 H 5.731778 4.917551 6.823757 6.153491 7.008281 34 H 7.067700 6.470471 8.280215 7.775300 8.595804 35 H 6.224272 4.701995 7.166599 5.886463 7.024699 36 H 7.680924 6.375583 8.741100 7.614188 8.715080 37 H 6.504483 5.571653 7.605651 6.821288 7.746824 38 H 6.955627 5.255096 7.803167 6.327418 7.532574 39 H 8.826265 7.037800 9.711309 8.112410 9.396693 40 H 11.132479 10.224374 12.368121 11.554359 12.564762 41 H 11.230638 9.507904 12.165852 10.588786 11.876856 42 H 9.167926 8.470784 10.274664 9.655965 10.499758 43 H 2.913651 4.308254 4.247042 5.307074 5.284606 44 H 9.651650 8.132958 10.353589 8.948647 10.033847 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327217 3.265168 0.000000 34 H 9.959587 2.608906 1.777350 0.000000 35 H 8.271486 3.056879 4.254518 4.738786 0.000000 36 H 9.999309 2.498746 4.718841 4.533600 1.773681 37 H 9.061996 2.475383 4.855799 4.874971 1.772259 38 H 8.700227 4.038326 2.603664 3.470057 3.477678 39 H 10.548644 4.311487 4.531880 4.585638 3.549699 40 H 13.927003 4.477938 6.132911 4.635488 6.447307 41 H 13.026653 5.789057 6.596796 6.113125 5.568051 42 H 11.771133 4.910182 3.575960 2.545160 6.840911 43 H 6.623865 5.149574 4.681495 5.390041 5.915647 44 H 11.009758 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836083 5.939947 7.091100 6.682232 46 H 4.595033 5.574955 4.423268 5.960452 3.854301 47 H 2.673218 8.949860 7.714399 9.121534 8.182229 48 H 2.673265 8.047490 6.637693 8.294634 6.107550 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980915 4.814115 0.000000 39 H 3.163252 4.707227 2.416142 0.000000 40 H 4.955258 6.143335 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770827 2.497655 4.292754 42 H 6.428796 7.184715 4.526900 5.369525 4.672766 43 H 6.811774 5.584837 6.680579 8.355621 9.334168 44 H 7.266023 8.341988 3.683772 4.666422 7.111656 45 H 7.984687 6.706376 7.484921 9.329393 11.167908 46 H 5.552171 4.970020 4.337044 6.019841 9.470230 47 H 9.723121 8.513975 8.835250 10.768355 13.269624 48 H 7.863785 7.240294 6.405982 8.085235 11.896542 41 42 43 44 45 41 H 0.000000 42 H 6.244361 0.000000 43 H 10.484362 7.601749 0.000000 44 H 5.792659 4.165204 9.321257 0.000000 45 H 11.664999 9.218123 2.253683 10.135944 0.000000 46 H 8.490698 7.913950 4.778573 7.369984 4.288527 47 H 13.215812 11.090475 4.696743 11.287947 2.452414 48 H 10.533790 10.054075 6.327483 8.902143 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997789567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1622 967. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000657 -0.000002904 -0.000001981 2 9 0.000000428 -0.000002172 -0.000000329 3 9 -0.000000255 0.000001309 0.000000351 4 8 -0.000000283 0.000001433 0.000000631 5 7 0.000000178 -0.000000769 0.000002704 6 7 -0.000000019 -0.000000254 -0.000001420 7 7 -0.000000360 0.000000378 0.000003900 8 7 -0.000000159 -0.000000835 0.000005187 9 7 -0.000000384 0.000002181 -0.000000636 10 6 -0.000000061 0.000000072 0.000000188 11 6 0.000000105 -0.000000339 -0.000001527 12 6 0.000000159 -0.000001200 0.000001354 13 6 -0.000000046 0.000000385 0.000000296 14 6 -0.000000124 0.000001047 -0.000002583 15 6 0.000000236 -0.000001016 -0.000001710 16 6 0.000000232 -0.000000657 -0.000000197 17 6 -0.000000361 0.000001859 0.000000574 18 6 0.000000423 -0.000001134 -0.000001479 19 6 -0.000000013 -0.000000469 -0.000000065 20 6 -0.000000388 0.000002210 0.000000574 21 6 0.000000279 -0.000001890 0.000003838 22 6 0.000000515 -0.000002647 -0.000002023 23 6 -0.000000237 0.000000994 0.000000418 24 6 0.000000093 -0.000000457 -0.000001407 25 6 0.000000015 0.000000198 0.000004782 26 6 0.000000273 -0.000001234 -0.000001744 27 6 -0.000000134 0.000001055 -0.000000878 28 6 0.000000191 -0.000000552 -0.000001637 29 6 -0.000000279 0.000001745 -0.000000669 30 6 -0.000000144 0.000000896 -0.000000942 31 6 -0.000000328 0.000001618 -0.000000785 32 1 0.000000308 -0.000001256 -0.000001872 33 1 0.000000189 -0.000001363 0.000001348 34 1 0.000000424 -0.000002277 0.000000970 35 1 -0.000000280 0.000001904 -0.000002313 36 1 -0.000000195 0.000001466 -0.000002604 37 1 0.000000013 0.000000641 -0.000003822 38 1 -0.000000349 0.000001461 0.000001699 39 1 -0.000000571 0.000002775 0.000000766 40 1 0.000000278 -0.000001362 -0.000000235 41 1 -0.000000655 0.000003331 0.000000862 42 1 0.000000394 -0.000002784 0.000003517 43 1 0.000000737 -0.000003564 -0.000002143 44 1 -0.000000452 0.000001222 0.000005854 45 1 0.000000536 -0.000002442 -0.000002121 46 1 -0.000000307 0.000001716 -0.000000642 47 1 0.000000274 -0.000001248 -0.000001781 48 1 -0.000000551 0.000002929 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000033 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -1.23D-11 DEPred=-2.62D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00099 0.00264 0.00320 0.00381 0.00545 Eigenvalues --- 0.00780 0.01019 0.01283 0.01539 0.01603 Eigenvalues --- 0.01847 0.01909 0.02060 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02216 0.02223 Eigenvalues --- 0.02234 0.02239 0.02265 0.02272 0.02297 Eigenvalues --- 0.02303 0.02308 0.02317 0.02351 0.02507 Eigenvalues --- 0.02536 0.02919 0.02994 0.03380 0.03930 Eigenvalues --- 0.04938 0.05099 0.05514 0.05595 0.05691 Eigenvalues --- 0.05868 0.05922 0.06698 0.06796 0.07418 Eigenvalues --- 0.07694 0.08296 0.08553 0.09404 0.12496 Eigenvalues --- 0.14696 0.14984 0.15689 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16011 0.16013 0.16019 Eigenvalues --- 0.16080 0.16100 0.16135 0.16661 0.17393 Eigenvalues --- 0.18024 0.19293 0.20918 0.21964 0.22374 Eigenvalues --- 0.22773 0.23173 0.23593 0.24028 0.24161 Eigenvalues --- 0.24328 0.24633 0.24888 0.24997 0.25042 Eigenvalues --- 0.25259 0.25861 0.26264 0.26896 0.27646 Eigenvalues --- 0.28494 0.29607 0.30014 0.31394 0.31957 Eigenvalues --- 0.32559 0.33098 0.34027 0.34572 0.34696 Eigenvalues --- 0.34793 0.34810 0.35027 0.35138 0.35382 Eigenvalues --- 0.35517 0.35556 0.35606 0.35624 0.35660 Eigenvalues --- 0.35713 0.35796 0.35826 0.36211 0.36231 Eigenvalues --- 0.36418 0.40840 0.42264 0.42872 0.42967 Eigenvalues --- 0.43330 0.44837 0.45920 0.46323 0.46665 Eigenvalues --- 0.47063 0.47298 0.47875 0.47987 0.48181 Eigenvalues --- 0.48909 0.49644 0.50097 0.51327 0.52642 Eigenvalues --- 0.53064 0.54275 0.55590 0.56536 0.61964 Eigenvalues --- 0.64218 0.66554 1.30235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.22567701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77510 0.22490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.504965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742098 2.564966 2 9 0 -3.544092 -1.096293 1.742077 3 9 0 -7.012069 -1.095459 -1.396286 4 8 0 -0.865231 0.259243 -1.277719 5 7 0 -2.115857 2.041386 0.697985 6 7 0 1.541439 -1.027596 0.241462 7 7 0 -1.825192 2.732955 -0.428588 8 7 0 -3.466549 3.760642 0.715309 9 7 0 8.631447 0.989119 -1.646297 10 6 0 -1.554562 -0.222019 -0.147397 11 6 0 -0.891112 -1.573633 0.259098 12 6 0 -1.418856 0.803654 1.001160 13 6 0 -3.034124 -0.459193 -0.479889 14 6 0 -0.807403 -2.533740 -0.931423 15 6 0 0.474801 -1.398873 0.874068 16 6 0 -3.958746 -0.882440 0.470417 17 6 0 -3.520401 -0.262435 -1.771216 18 6 0 2.647325 -0.984044 1.066493 19 6 0 -5.295155 -1.103951 0.198081 20 6 0 -4.854920 -0.471527 -2.097400 21 6 0 -3.096810 2.668762 1.361296 22 6 0 2.403783 -1.338322 2.362195 23 6 0 -5.719131 -0.888645 -1.101613 24 6 0 3.943458 -0.568811 0.499217 25 6 0 -2.662876 3.751172 -0.373909 26 6 0 5.124097 -0.627982 1.248134 27 6 0 4.002199 -0.102699 -0.818162 28 6 0 6.330493 -0.227931 0.702065 29 6 0 5.204140 0.298992 -1.375107 30 6 0 6.375546 0.238917 -0.615447 31 6 0 7.623694 0.653862 -1.186123 32 1 0 -1.536253 -2.013690 1.023200 33 1 0 -0.361581 1.030403 1.145480 34 1 0 -1.832997 0.414655 1.929547 35 1 0 -0.149586 -2.126569 -1.698733 36 1 0 -1.795158 -2.698609 -1.365855 37 1 0 -0.410401 -3.497931 -0.606834 38 1 0 -1.056853 1.213239 -1.356965 39 1 0 -2.821395 0.056135 -2.533930 40 1 0 -5.975930 -1.431704 0.973074 41 1 0 -5.224425 -0.316821 -3.103692 42 1 0 -3.499184 2.303538 2.295304 43 1 0 3.089959 -1.379101 3.194276 44 1 0 -2.689053 4.508809 -1.144084 45 1 0 5.108171 -0.996007 2.267369 46 1 0 3.089230 -0.058844 -1.398291 47 1 0 7.239672 -0.278162 1.289751 48 1 0 5.240038 0.660467 -2.396282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623217 4.258279 6.295465 0.000000 5 N 5.099225 3.602084 6.180506 2.939983 0.000000 6 N 2.557090 5.302753 8.709151 3.123448 4.796131 7 N 5.967313 4.725414 6.518963 2.786000 1.353484 8 N 7.173833 4.964884 6.372696 4.795707 2.186438 9 N 9.345740 12.809129 15.783775 9.531814 11.050225 10 C 3.869030 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358856 2.392051 3.842002 12 C 3.690751 2.945401 6.374826 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912644 14 C 3.907780 4.086970 6.386128 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029063 4.310208 16 C 5.222997 1.354544 3.585071 3.732191 3.463637 17 C 6.261885 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229178 9.969031 4.402175 5.654815 19 C 6.521443 2.334567 2.343047 4.864207 4.500110 20 C 7.398975 4.104898 2.352476 4.138057 4.650954 21 C 5.973872 3.810603 6.091213 4.213089 1.340094 22 C 1.716314 5.985010 10.141174 5.146614 5.883805 23 C 7.483054 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608307 11.130761 5.192944 6.600600 25 C 7.102615 5.362076 6.591705 4.030132 2.090827 26 C 4.703768 8.694872 12.429723 6.560423 7.735963 27 C 4.972216 8.030477 11.074019 4.902456 6.657808 28 C 6.076777 9.967102 13.534387 7.478993 8.745893 29 C 6.288666 9.391231 12.295556 6.070283 7.804870 30 C 6.760814 10.282992 13.476590 7.271029 8.779402 31 C 8.190624 11.677193 14.741433 8.498586 10.016682 32 H 2.769235 2.321598 6.056535 3.303139 4.109178 33 H 3.306493 3.873905 7.430266 2.592343 2.073600 34 H 3.423001 2.290405 6.337538 3.353696 2.059856 35 H 4.374085 4.941995 6.946102 2.526163 5.194451 36 H 4.778490 3.909659 5.457763 3.101842 5.179752 37 H 3.805940 4.594048 7.069450 3.843607 5.940973 38 H 5.231929 4.596124 6.387192 0.976271 2.455633 39 H 6.478660 4.487161 4.492454 2.333644 3.858014 40 H 6.916779 2.572489 2.607779 5.834775 5.199826 41 H 8.356738 5.187732 2.591753 4.761155 5.447668 42 H 5.871844 3.444841 6.125470 4.887058 2.129260 43 H 2.452044 6.797021 11.099760 6.190835 6.710568 44 H 8.040167 6.362247 7.082365 4.626336 3.132084 45 H 4.433534 8.668775 12.662246 7.058672 7.992203 46 H 4.901230 7.412096 10.154349 3.969065 5.991516 47 H 6.775763 10.824210 14.525663 8.518813 9.656936 48 H 7.110880 9.867784 12.417624 6.219846 8.098803 6 7 8 9 10 6 N 0.000000 7 N 5.091651 0.000000 8 N 6.944904 2.249154 0.000000 9 N 7.609139 10.670758 12.634082 0.000000 10 C 3.222637 2.980634 4.501282 10.366694 0.000000 11 C 2.493145 4.460057 5.941000 10.043773 1.559572 12 C 3.562858 2.435465 3.608121 10.394807 1.545835 13 C 4.666819 3.413789 4.407096 11.812860 1.534895 14 C 3.026745 5.387653 7.028657 10.100172 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506861 4.293173 4.675514 12.903340 2.568647 17 C 5.500778 3.694420 4.729784 12.216767 2.550087 18 C 1.380420 6.004562 7.746924 6.860198 4.439603 19 C 6.837158 5.211065 5.222603 14.203272 3.858652 20 C 6.833220 4.715176 5.267842 13.572733 3.841501 21 C 6.035763 2.196546 1.321441 12.223699 3.607117 22 C 2.310345 6.499845 7.948110 7.763298 4.817954 23 C 7.385054 5.360196 5.476422 14.483155 4.324182 24 C 2.458987 6.711170 8.584815 5.385873 5.546765 25 C 6.394651 1.319648 1.353654 11.696565 4.131091 26 C 3.742796 7.899361 9.661424 4.826412 6.834969 27 C 2.834357 6.492395 8.547464 4.827817 5.598371 28 C 4.877157 8.749881 10.577850 3.505767 7.930682 29 C 4.217643 7.498772 9.567325 3.506602 6.889033 30 C 5.070201 8.573636 10.537565 2.591244 7.957270 31 C 6.469863 9.704531 11.673089 1.157465 9.278281 32 H 3.325009 4.972103 6.096208 10.932759 2.140262 33 H 2.945182 2.741993 4.156931 9.416490 2.159467 34 H 4.039373 3.306868 3.916439 11.073449 2.190109 35 H 2.798511 5.294893 7.175590 9.317553 2.829825 36 H 4.063081 5.511919 6.989042 11.063096 2.770564 37 H 3.260650 6.391975 7.985924 10.147370 3.500255 38 H 3.785159 1.939527 4.073109 9.695211 1.941838 39 H 5.283142 3.548274 4.969622 11.525014 2.716206 40 H 7.563688 6.044639 5.772684 15.036520 4.718822 41 H 7.581040 5.292646 5.856671 13.993380 4.713444 42 H 6.381426 3.225870 2.149558 12.822486 4.015816 43 H 3.352698 7.361580 8.691952 7.729664 5.837568 44 H 7.104124 2.100440 2.149791 11.865671 4.966003 45 H 4.102058 8.321350 9.927761 5.627698 7.128968 46 H 2.454165 5.734632 7.876167 5.645876 4.812085 47 H 5.842125 9.705219 11.457098 3.487609 8.911067 48 H 4.846328 7.621319 9.751807 3.488861 7.211301 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488326 0.000000 16 C 3.151631 3.094453 1.391813 3.823991 4.481738 17 C 3.571355 3.638559 1.393810 3.636542 4.924495 18 C 3.676961 4.442292 5.911483 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843552 5.816900 20 C 4.741255 4.799344 2.435528 4.689842 6.172157 21 C 4.906919 2.534533 3.630150 6.128945 5.435020 22 C 3.915957 4.588359 6.198478 4.752753 2.437039 23 C 5.062658 5.077194 2.789307 5.182700 6.521383 24 C 4.943722 5.557878 7.046794 5.336511 3.586237 25 C 5.647423 3.482279 4.228029 6.576756 6.158362 26 C 6.168889 6.702299 8.340930 6.600384 4.727595 27 C 5.221937 5.789581 7.053464 5.390275 4.121438 28 C 7.359261 7.823428 9.441745 7.676887 5.974096 29 C 6.582511 7.054460 8.321373 6.660321 5.505287 30 C 7.540191 7.980291 9.436504 7.705986 6.302365 31 C 8.919211 9.304534 10.739028 9.017154 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830494 4.234386 3.119110 35 H 2.165341 4.181707 3.547715 1.089622 2.745670 36 H 2.173326 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761196 39 H 3.766051 3.875921 2.128356 3.651252 4.959476 40 H 5.136660 5.075878 3.422148 5.617407 6.451574 41 H 5.627213 5.708558 3.420823 5.398478 7.033817 42 H 5.097120 2.872669 3.943432 6.407552 5.614296 43 H 4.949953 5.468417 7.200702 5.791720 3.496114 44 H 6.495968 4.465831 5.024069 7.292690 6.998829 45 H 6.352811 6.887971 8.610027 6.898617 4.855071 46 H 4.569972 5.179199 6.204772 4.639700 3.714099 47 H 8.297599 8.730620 10.426662 8.647350 6.869663 48 H 7.045087 7.476897 8.566677 6.994306 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827456 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761334 4.310914 6.813588 4.518756 4.991487 22 C 6.653452 7.303326 1.365162 8.000747 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807555 1.474510 9.258997 9.174058 25 C 4.884929 4.335534 7.259151 5.552323 5.060303 26 C 9.119628 9.163921 2.508819 10.482842 10.526056 27 C 8.102165 7.584414 2.482817 9.406171 8.956620 28 C 10.312637 10.156693 3.777597 11.669495 11.532988 29 C 9.421264 8.751555 3.760970 10.708798 10.114351 30 C 10.451513 9.975816 4.268980 11.775839 11.350078 31 C 11.800731 11.196999 5.702742 13.111163 12.562354 32 H 2.730159 3.848701 4.308640 3.954464 4.809362 33 H 4.129682 4.489620 3.621844 5.458313 5.741268 34 H 2.886230 4.123279 4.772265 4.158206 5.112107 35 H 4.556618 3.852615 4.095674 5.578578 5.003826 36 H 3.369195 3.012594 5.347121 4.151965 3.854504 37 H 4.537843 4.636412 4.297597 5.499077 5.579844 38 H 4.018976 2.901428 4.941876 5.074518 4.220425 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700252 4.808457 7.077977 4.385754 5.369809 43 H 7.573000 8.342656 2.208949 8.908593 9.588881 44 H 5.769254 4.883564 7.970886 6.332160 5.513940 45 H 9.243967 9.555133 2.738250 10.607677 10.889880 46 H 7.337870 6.623272 2.669538 8.598753 7.985523 47 H 11.244600 11.186999 4.651641 12.609345 12.561423 48 H 9.757876 8.831067 4.627893 10.992460 10.162624 21 22 23 24 25 21 C 0.000000 22 C 6.878592 0.000000 23 C 5.059410 8.842053 0.000000 24 C 7.796821 2.536421 9.799519 0.000000 25 C 2.090658 7.685066 5.603405 7.941552 0.000000 26 C 8.858026 3.024206 11.097966 1.399388 9.079921 27 C 7.926346 3.767807 9.757167 1.398642 7.711868 28 C 9.884303 4.405457 12.201772 2.419770 9.893011 29 C 9.055908 4.948760 10.991048 2.419813 8.649270 30 C 9.976832 5.208544 12.156848 2.794629 9.699862 31 C 11.201712 6.618673 13.431956 4.228408 10.773418 32 H 4.947222 4.215793 4.824627 5.691175 6.037784 33 H 3.195664 3.839074 6.118456 4.637726 3.873898 34 H 2.645965 4.605477 5.097897 6.031623 4.138473 35 H 6.406645 4.861292 5.736623 4.900061 6.528370 36 H 6.159571 5.777529 4.329360 6.398925 6.583052 37 H 7.008454 4.625870 5.935975 5.362758 7.594563 38 H 3.697149 5.684946 5.120542 5.623542 3.160192 39 H 4.698346 7.295137 3.367642 7.440011 4.283003 40 H 5.025323 8.494584 2.159903 9.968118 6.297055 41 H 5.777246 9.439752 2.140102 9.853655 5.528274 42 H 1.080585 6.936327 5.163065 8.177361 3.149565 43 H 7.617159 1.079287 9.813016 2.940812 8.493925 44 H 3.135119 8.509988 6.189966 8.513099 1.080679 45 H 9.031789 2.727616 11.339843 2.159958 9.481626 46 H 7.302207 4.030899 8.852333 2.142500 6.975120 47 H 10.748597 5.065561 13.191736 3.402125 10.819601 48 H 9.362461 5.889194 11.143577 3.402376 8.723445 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141414 8.073275 7.518862 8.387847 33 H 5.731793 4.917560 6.823773 6.153501 7.008295 34 H 7.067714 6.470477 8.280230 7.775308 8.595816 35 H 6.224268 4.701996 7.166595 5.886464 7.024697 36 H 7.680919 6.375583 8.741095 7.614189 8.715077 37 H 6.504473 5.571651 7.605640 6.821285 7.746817 38 H 6.955630 5.255094 7.803170 6.327418 7.532576 39 H 8.826260 7.037793 9.711304 8.112402 9.396686 40 H 11.132485 10.224374 12.368127 11.554359 12.564765 41 H 11.230633 9.507896 12.165846 10.588777 11.876848 42 H 9.167953 8.470797 10.274692 9.655981 10.499782 43 H 2.913652 4.308254 4.247043 5.307073 5.284606 44 H 9.651665 8.132963 10.353607 8.948655 10.033861 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327231 3.265166 0.000000 34 H 9.959600 2.608904 1.777350 0.000000 35 H 8.271483 3.056879 4.254522 4.738787 0.000000 36 H 9.999307 2.498746 4.718843 4.533599 1.773681 37 H 9.061988 2.475384 4.855800 4.874970 1.772259 38 H 8.700229 4.038327 2.603663 3.470057 3.477679 39 H 10.548637 4.311489 4.531880 4.585639 3.549692 40 H 13.927005 4.477940 6.132911 4.635490 6.447299 41 H 13.026644 5.789060 6.596796 6.113128 5.568042 42 H 11.771159 4.910174 3.575964 2.545160 6.840906 43 H 6.623865 5.149574 4.681496 5.390046 5.915648 44 H 11.009774 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836082 5.939964 7.091115 6.682226 46 H 4.595033 5.574956 4.423271 5.960455 3.854306 47 H 2.673218 8.949859 7.714416 9.121550 8.182223 48 H 2.673265 8.047491 6.637701 8.294640 6.107552 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163254 4.707226 2.416142 0.000000 40 H 4.955249 6.143331 6.051621 4.946092 0.000000 41 H 4.522484 6.287176 4.770827 2.497654 4.292754 42 H 6.428784 7.184708 4.526898 5.369517 4.672750 43 H 6.811774 5.584836 6.680574 8.355618 9.334176 44 H 7.266024 8.341988 3.683772 4.666421 7.111653 45 H 7.984681 6.706363 7.484925 9.329389 11.167915 46 H 5.552175 4.970023 4.337039 6.019832 9.470228 47 H 9.723115 8.513963 8.835255 10.768351 13.269630 48 H 7.863787 7.240294 6.405980 8.085225 11.896540 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484361 7.601762 0.000000 44 H 5.792657 4.165204 9.321257 0.000000 45 H 11.664996 9.218153 2.253686 10.135962 0.000000 46 H 8.490689 7.913955 4.778572 7.369981 4.288527 47 H 13.215807 11.090508 4.696744 11.287969 2.452414 48 H 10.533779 10.054087 6.327482 8.902147 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997369957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2860. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2248 2048. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000583 -0.000002964 -0.000002091 2 9 0.000000416 -0.000002143 -0.000000425 3 9 -0.000000250 0.000001318 0.000000378 4 8 -0.000000278 0.000001367 0.000000543 5 7 0.000000012 -0.000001002 0.000003001 6 7 0.000000106 -0.000000196 -0.000001358 7 7 -0.000000166 0.000000373 0.000003397 8 7 0.000000198 -0.000001034 0.000005160 9 7 -0.000000465 0.000002179 -0.000000593 10 6 0.000000047 0.000000068 0.000000180 11 6 0.000000112 -0.000000334 -0.000001482 12 6 0.000000219 -0.000001269 0.000001319 13 6 -0.000000093 0.000000437 0.000000173 14 6 -0.000000085 0.000000981 -0.000002652 15 6 0.000000338 -0.000001007 -0.000001595 16 6 0.000000073 -0.000000760 0.000000103 17 6 -0.000000408 0.000001881 0.000000513 18 6 0.000000151 -0.000001148 -0.000001693 19 6 0.000000110 -0.000000437 -0.000000009 20 6 -0.000000457 0.000002186 0.000000640 21 6 0.000000139 -0.000001536 0.000003819 22 6 0.000000594 -0.000002652 -0.000001897 23 6 -0.000000188 0.000001042 0.000000251 24 6 0.000000164 -0.000000441 -0.000001401 25 6 -0.000000398 0.000000393 0.000005097 26 6 0.000000299 -0.000001247 -0.000001709 27 6 -0.000000203 0.000001039 -0.000000900 28 6 0.000000115 -0.000000598 -0.000001386 29 6 -0.000000373 0.000001714 -0.000000724 30 6 -0.000000190 0.000000929 -0.000001020 31 6 -0.000000071 0.000001675 -0.000000899 32 1 0.000000287 -0.000001246 -0.000001870 33 1 0.000000229 -0.000001337 0.000001369 34 1 0.000000378 -0.000002327 0.000000976 35 1 -0.000000287 0.000001924 -0.000002291 36 1 -0.000000195 0.000001474 -0.000002600 37 1 -0.000000007 0.000000666 -0.000003809 38 1 -0.000000346 0.000001505 0.000001744 39 1 -0.000000528 0.000002760 0.000000779 40 1 0.000000266 -0.000001362 -0.000000245 41 1 -0.000000657 0.000003331 0.000000877 42 1 0.000000434 -0.000002768 0.000003482 43 1 0.000000755 -0.000003562 -0.000002141 44 1 -0.000000401 0.000001154 0.000005840 45 1 0.000000522 -0.000002381 -0.000002145 46 1 -0.000000282 0.000001647 -0.000000638 47 1 0.000000308 -0.000001177 -0.000001769 48 1 -0.000000526 0.000002887 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001590 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 0.000000071 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= -1.50D-11 DEPred=-3.50D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00137 0.00279 0.00324 0.00365 0.00552 Eigenvalues --- 0.00750 0.01017 0.01303 0.01541 0.01582 Eigenvalues --- 0.01849 0.01926 0.02059 0.02119 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02218 0.02223 Eigenvalues --- 0.02234 0.02238 0.02265 0.02272 0.02294 Eigenvalues --- 0.02303 0.02311 0.02317 0.02352 0.02512 Eigenvalues --- 0.02536 0.02947 0.02974 0.03535 0.03936 Eigenvalues --- 0.04955 0.05101 0.05509 0.05600 0.05676 Eigenvalues --- 0.05870 0.05898 0.06658 0.06772 0.07439 Eigenvalues --- 0.07708 0.08295 0.08472 0.09393 0.12573 Eigenvalues --- 0.14346 0.15057 0.15405 0.15985 0.15998 Eigenvalues --- 0.16001 0.16002 0.16010 0.16012 0.16019 Eigenvalues --- 0.16049 0.16099 0.16141 0.16652 0.17259 Eigenvalues --- 0.18274 0.19289 0.20797 0.21962 0.22357 Eigenvalues --- 0.22763 0.23032 0.23312 0.24033 0.24270 Eigenvalues --- 0.24359 0.24636 0.24885 0.25008 0.25049 Eigenvalues --- 0.25182 0.25836 0.26298 0.26830 0.27430 Eigenvalues --- 0.28387 0.29599 0.29962 0.31268 0.31943 Eigenvalues --- 0.32218 0.32612 0.33994 0.34570 0.34697 Eigenvalues --- 0.34776 0.34808 0.34990 0.35102 0.35301 Eigenvalues --- 0.35514 0.35554 0.35626 0.35634 0.35673 Eigenvalues --- 0.35703 0.35733 0.35799 0.36176 0.36221 Eigenvalues --- 0.36373 0.40668 0.42218 0.42871 0.43198 Eigenvalues --- 0.43356 0.43732 0.45361 0.46315 0.46485 Eigenvalues --- 0.46956 0.47242 0.47778 0.48026 0.48178 Eigenvalues --- 0.48742 0.49537 0.49976 0.51172 0.52825 Eigenvalues --- 0.53454 0.54195 0.55614 0.56501 0.61998 Eigenvalues --- 0.64215 0.66645 1.30370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.04969079D-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: 0.13279 0.86721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.139516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742102 2.564962 2 9 0 -3.544090 -1.096295 1.742077 3 9 0 -7.012072 -1.095456 -1.396281 4 8 0 -0.865233 0.259241 -1.277722 5 7 0 -2.115854 2.041385 0.697984 6 7 0 1.541438 -1.027597 0.241460 7 7 0 -1.825192 2.732952 -0.428591 8 7 0 -3.466539 3.760646 0.715314 9 7 0 8.631447 0.989125 -1.646292 10 6 0 -1.554563 -0.222021 -0.147400 11 6 0 -0.891113 -1.573635 0.259095 12 6 0 -1.418854 0.803651 1.001158 13 6 0 -3.034125 -0.459194 -0.479889 14 6 0 -0.807403 -2.533741 -0.931428 15 6 0 0.474800 -1.398876 0.874065 16 6 0 -3.958746 -0.882441 0.470417 17 6 0 -3.520404 -0.262435 -1.771216 18 6 0 2.647324 -0.984046 1.066492 19 6 0 -5.295156 -1.103951 0.198083 20 6 0 -4.854924 -0.471525 -2.097397 21 6 0 -3.096801 2.668765 1.361299 22 6 0 2.403781 -1.338325 2.362193 23 6 0 -5.719133 -0.888643 -1.101609 24 6 0 3.943456 -0.568811 0.499217 25 6 0 -2.662871 3.751173 -0.373909 26 6 0 5.124094 -0.627973 1.248139 27 6 0 4.002200 -0.102707 -0.818165 28 6 0 6.330490 -0.227920 0.702071 29 6 0 5.204141 0.298985 -1.375109 30 6 0 6.375545 0.238920 -0.615445 31 6 0 7.623693 0.653866 -1.186119 32 1 0 -1.536254 -2.013693 1.023196 33 1 0 -0.361579 1.030400 1.145477 34 1 0 -1.832995 0.414653 1.929545 35 1 0 -0.149585 -2.126569 -1.698737 36 1 0 -1.795158 -2.698609 -1.365861 37 1 0 -0.410402 -3.497932 -0.606840 38 1 0 -1.056855 1.213236 -1.356968 39 1 0 -2.821399 0.056136 -2.533930 40 1 0 -5.975929 -1.431704 0.973077 41 1 0 -5.224430 -0.316818 -3.103689 42 1 0 -3.499172 2.303543 2.295310 43 1 0 3.089956 -1.379106 3.194275 44 1 0 -2.689050 4.508809 -1.144084 45 1 0 5.108167 -0.995991 2.267376 46 1 0 3.089232 -0.058859 -1.398296 47 1 0 7.239668 -0.278144 1.289760 48 1 0 5.240041 0.660454 -2.396286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623218 4.258279 6.295465 0.000000 5 N 5.099224 3.602086 6.180507 2.939983 0.000000 6 N 2.557090 5.302751 8.709152 3.123449 4.796128 7 N 5.967314 4.725414 6.518961 2.785999 1.353484 8 N 7.173831 4.964890 6.372704 4.795709 2.186438 9 N 9.345740 12.809126 15.783778 9.531815 11.050219 10 C 3.869030 2.879704 5.666304 1.408693 2.480469 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690751 2.945401 6.374826 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912644 14 C 3.907780 4.086972 6.386130 2.814962 5.029791 15 C 1.746878 4.122679 7.829418 3.029064 4.310207 16 C 5.222994 1.354544 3.585071 3.732191 3.463638 17 C 6.261885 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229175 9.969031 4.402177 5.654811 19 C 6.521440 2.334567 2.343047 4.864207 4.500110 20 C 7.398974 4.104898 2.352476 4.138058 4.650954 21 C 5.973869 3.810608 6.091219 4.213091 1.340094 22 C 1.716314 5.985006 10.141173 5.146615 5.883802 23 C 7.483052 3.586151 1.342122 4.990892 4.980685 24 C 3.981809 7.608305 11.130762 5.192945 6.600596 25 C 7.102615 5.362079 6.591707 4.030132 2.090827 26 C 4.703768 8.694867 12.429723 6.560424 7.735954 27 C 4.972216 8.030477 11.074022 4.902459 6.657809 28 C 6.076777 9.967097 13.534388 7.478993 8.745884 29 C 6.288666 9.391230 12.295559 6.070286 7.804870 30 C 6.760814 10.282989 13.476592 7.271031 8.779397 31 C 8.190624 11.677191 14.741435 8.498587 10.016677 32 H 2.769235 2.321598 6.056534 3.303139 4.109180 33 H 3.306492 3.873905 7.430265 2.592344 2.073601 34 H 3.423000 2.290404 6.337537 3.353696 2.059856 35 H 4.374085 4.941996 6.946106 2.526162 5.194451 36 H 4.778490 3.909661 5.457766 3.101839 5.179753 37 H 3.805941 4.594048 7.069452 3.843606 5.940973 38 H 5.231931 4.596124 6.387192 0.976271 2.455633 39 H 6.478660 4.487161 4.492454 2.333644 3.858014 40 H 6.916775 2.572489 2.607779 5.834775 5.199827 41 H 8.356737 5.187732 2.591753 4.761155 5.447667 42 H 5.871840 3.444849 6.125480 4.887061 2.129260 43 H 2.452044 6.797017 11.099758 6.190837 6.710565 44 H 8.040167 6.362249 7.082366 4.626337 3.132084 45 H 4.433534 8.668769 12.662245 7.058671 7.992191 46 H 4.901230 7.412097 10.154353 3.969071 5.991522 47 H 6.775763 10.824204 14.525663 8.518812 9.656925 48 H 7.110880 9.867785 12.417628 6.219849 8.098806 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944901 2.249154 0.000000 9 N 7.609139 10.670756 12.634072 0.000000 10 C 3.222637 2.980633 4.501285 10.366694 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562856 2.435465 3.608121 10.394803 1.545835 13 C 4.666819 3.413787 4.407101 11.812861 1.534895 14 C 3.026746 5.387652 7.028661 10.100173 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506860 4.293172 4.675521 12.903339 2.568647 17 C 5.500780 3.694418 4.729789 12.216770 2.550087 18 C 1.380419 6.004560 7.746919 6.860199 4.439602 19 C 6.837157 5.211064 5.222611 14.203272 3.858652 20 C 6.833222 4.715173 5.267848 13.572737 3.841501 21 C 6.035759 2.196546 1.321441 12.223689 3.607120 22 C 2.310345 6.499845 7.948105 7.763298 4.817953 23 C 7.385055 5.360194 5.476429 14.483157 4.324182 24 C 2.458987 6.711168 8.584808 5.385873 5.546764 25 C 6.394649 1.319648 1.353654 11.696559 4.131092 26 C 3.742796 7.899355 9.661410 4.826412 6.834967 27 C 2.834357 6.492398 8.547463 4.827817 5.598373 28 C 4.877157 8.749875 10.577836 3.505767 7.930680 29 C 4.217643 7.498774 9.567322 3.506602 6.889034 30 C 5.070201 8.573634 10.537556 2.591244 7.957270 31 C 6.469863 9.704529 11.673079 1.157465 9.278281 32 H 3.325009 4.972103 6.096211 10.932759 2.140262 33 H 2.945178 2.741995 4.156929 9.416485 2.159467 34 H 4.039370 3.306868 3.916439 11.073444 2.190108 35 H 2.798511 5.294891 7.175592 9.317554 2.829826 36 H 4.063082 5.511917 6.989047 11.063097 2.770564 37 H 3.260651 6.391973 7.985927 10.147372 3.500255 38 H 3.785160 1.939526 4.073110 9.695211 1.941837 39 H 5.283145 3.548271 4.969626 11.525018 2.716205 40 H 7.563688 6.044638 5.772692 15.036520 4.718822 41 H 7.581042 5.292642 5.856678 13.993385 4.713444 42 H 6.381422 3.225870 2.149558 12.822474 4.015820 43 H 3.352698 7.361580 8.691946 7.729665 5.837567 44 H 7.104122 2.100440 2.149791 11.865666 4.966003 45 H 4.102059 8.321341 9.927742 5.627698 7.128965 46 H 2.454164 5.734640 7.876173 5.645876 4.812088 47 H 5.842126 9.705211 11.457080 3.487609 8.911064 48 H 4.846327 7.621324 9.751809 3.488861 7.211303 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823993 4.481737 17 C 3.571355 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442289 5.911482 4.281166 2.220129 19 C 4.429438 4.394268 2.446961 4.843554 5.816899 20 C 4.741255 4.799343 2.435528 4.689845 6.172157 21 C 4.906921 2.534533 3.630155 6.128948 5.435019 22 C 3.915957 4.588357 6.198477 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182702 6.521383 24 C 4.943722 5.557875 7.046794 5.336512 3.586237 25 C 5.647424 3.482279 4.228031 6.576757 6.158362 26 C 6.168889 6.702292 8.340929 6.600388 4.727595 27 C 5.221937 5.789581 7.053466 5.390273 4.121438 28 C 7.359261 7.823422 9.441744 7.676891 5.974096 29 C 6.582511 7.054459 8.321375 6.660319 5.505287 30 C 7.540191 7.980287 9.436504 7.705987 6.302365 31 C 8.919211 9.304530 10.739029 9.017155 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149143 2.583520 34 H 2.762396 1.088455 2.830493 4.234386 3.119109 35 H 2.165341 4.181706 3.547717 1.089622 2.745670 36 H 2.173326 4.243844 2.708314 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779306 3.761197 39 H 3.766051 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075878 3.422148 5.617409 6.451572 41 H 5.627214 5.708557 3.420823 5.398480 7.033818 42 H 5.097123 2.872669 3.943439 6.407556 5.614294 43 H 4.949953 5.468415 7.200701 5.791720 3.496113 44 H 6.495969 4.465832 5.024070 7.292690 6.998829 45 H 6.352812 6.887962 8.610025 6.898623 4.855072 46 H 4.569971 5.179203 6.204775 4.639695 3.714098 47 H 8.297600 8.730611 10.426660 8.647355 6.869664 48 H 7.045086 7.476898 8.566680 6.994303 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827457 0.000000 19 C 1.381747 2.781373 7.990713 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761340 4.310919 6.813582 4.518763 4.991493 22 C 6.653449 7.303326 1.365162 8.000745 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908476 7.807557 1.474510 9.258996 9.174060 25 C 4.884931 4.335536 7.259148 5.552326 5.060305 26 C 9.119626 9.163921 2.508819 10.482840 10.526057 27 C 8.102166 7.584417 2.482817 9.406172 8.956624 28 C 10.312635 10.156695 3.777597 11.669493 11.532990 29 C 9.421265 8.751558 3.760970 10.708800 10.114355 30 C 10.451512 9.975819 4.268980 11.775839 11.350081 31 C 11.800730 11.197001 5.702742 13.111163 12.562357 32 H 2.730158 3.848700 4.308639 3.954464 4.809361 33 H 4.129681 4.489620 3.621841 5.458313 5.741268 34 H 2.886229 4.123278 4.772261 4.158205 5.112106 35 H 4.556620 3.852618 4.095675 5.578581 5.003830 36 H 3.369198 3.012596 5.347122 4.151968 3.854506 37 H 4.537844 4.636414 4.297598 5.499079 5.579846 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635370 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700262 4.808464 7.077969 4.385765 5.369818 43 H 7.572997 8.342656 2.208949 8.908590 9.588880 44 H 5.769256 4.883565 7.970884 6.332162 5.513941 45 H 9.243963 9.555133 2.738250 10.607674 10.889880 46 H 7.337872 6.623277 2.669538 8.598756 7.985528 47 H 11.244597 11.186999 4.651641 12.609342 12.561424 48 H 9.757878 8.831071 4.627893 10.992463 10.162629 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059417 8.842051 0.000000 24 C 7.796814 2.536421 9.799519 0.000000 25 C 2.090658 7.685064 5.603408 7.941547 0.000000 26 C 8.858013 3.024206 11.097965 1.399388 9.079911 27 C 7.926344 3.767807 9.757170 1.398642 7.711869 28 C 9.884289 4.405457 12.201772 2.419770 9.893001 29 C 9.055905 4.948760 10.991050 2.419813 8.649271 30 C 9.976823 5.208545 12.156850 2.794629 9.699857 31 C 11.201703 6.618673 13.431958 4.228409 10.773412 32 H 4.947225 4.215793 4.824626 5.691174 6.037785 33 H 3.195662 3.839072 6.118456 4.637721 3.873898 34 H 2.645965 4.605474 5.097896 6.031619 4.138473 35 H 6.406647 4.861292 5.736627 4.900062 6.528371 36 H 6.159576 5.777529 4.329364 6.398926 6.583053 37 H 7.008457 4.625871 5.935977 5.362760 7.594564 38 H 3.697150 5.684947 5.120542 5.623543 3.160192 39 H 4.698350 7.295138 3.367642 7.440014 4.283004 40 H 5.025330 8.494581 2.159903 9.968116 6.297057 41 H 5.777251 9.439753 2.140102 9.853658 5.528276 42 H 1.080585 6.936320 5.163075 8.177352 3.149565 43 H 7.617153 1.079287 9.813014 2.940812 8.493923 44 H 3.135119 8.509987 6.189968 8.513096 1.080679 45 H 9.031772 2.727616 11.339842 2.159958 9.481613 46 H 7.302212 4.030900 8.852337 2.142500 6.975128 47 H 10.748580 5.065560 13.191735 3.402125 10.819587 48 H 9.362461 5.889194 11.143581 3.402376 8.723449 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387847 33 H 5.731784 4.917559 6.823765 6.153500 7.008290 34 H 7.067706 6.470477 8.280223 7.775307 8.595812 35 H 6.224272 4.701994 7.166598 5.886462 7.024698 36 H 7.680922 6.375582 8.741098 7.614187 8.715078 37 H 6.504479 5.571649 7.605646 6.821284 7.746819 38 H 6.955628 5.255098 7.803168 6.327421 7.532577 39 H 8.826262 7.037797 9.711306 8.112407 9.396690 40 H 11.132482 10.224375 12.368124 11.554360 12.564764 41 H 11.230635 9.507900 12.165849 10.588782 11.876852 42 H 9.167937 8.470794 10.274676 9.655977 10.499771 43 H 2.913651 4.308254 4.247042 5.307074 5.284606 44 H 9.651656 8.132965 10.353598 8.948656 10.033857 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327226 3.265167 0.000000 34 H 9.959595 2.608905 1.777350 0.000000 35 H 8.271484 3.056879 4.254520 4.738787 0.000000 36 H 9.999308 2.498746 4.718842 4.533599 1.773681 37 H 9.061990 2.475384 4.855799 4.874971 1.772259 38 H 8.700230 4.038326 2.603664 3.470057 3.477678 39 H 10.548641 4.311489 4.531880 4.585639 3.549695 40 H 13.927004 4.477939 6.132911 4.635489 6.447303 41 H 13.026648 5.789059 6.596796 6.113126 5.568046 42 H 11.771148 4.910179 3.575961 2.545160 6.840909 43 H 6.623866 5.149574 4.681494 5.390043 5.915649 44 H 11.009769 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836083 5.939953 7.091106 6.682232 46 H 4.595033 5.574955 4.423275 5.960458 3.854300 47 H 2.673218 8.949860 7.714406 9.121541 8.182228 48 H 2.673265 8.047490 6.637702 8.294641 6.107548 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814115 0.000000 39 H 3.163254 4.707227 2.416141 0.000000 40 H 4.955252 6.143333 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770826 2.497654 4.292754 42 H 6.428792 7.184713 4.526899 5.369523 4.672761 43 H 6.811774 5.584837 6.680576 8.355619 9.334172 44 H 7.266024 8.341989 3.683772 4.666421 7.111655 45 H 7.984686 6.706372 7.484921 9.329390 11.167911 46 H 5.552171 4.970017 4.337047 6.019838 9.470230 47 H 9.723119 8.513970 8.835252 10.768352 13.269627 48 H 7.863784 7.240290 6.405985 8.085231 11.896542 41 42 43 44 45 41 H 0.000000 42 H 6.244357 0.000000 43 H 10.484361 7.601754 0.000000 44 H 5.792658 4.165204 9.321256 0.000000 45 H 11.664998 9.218134 2.253684 10.135949 0.000000 46 H 8.490694 7.913958 4.778573 7.369990 4.288527 47 H 13.215809 11.090488 4.696744 11.287956 2.452414 48 H 10.533785 10.054086 6.327483 8.902152 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997197318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 768. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000583 -0.000002944 -0.000002034 2 9 0.000000414 -0.000002141 -0.000000408 3 9 -0.000000209 0.000001306 0.000000371 4 8 -0.000000262 0.000001371 0.000000566 5 7 0.000000083 -0.000001028 0.000003025 6 7 0.000000114 -0.000000264 -0.000001355 7 7 0.000000037 0.000000551 0.000003431 8 7 0.000000116 -0.000001213 0.000005063 9 7 -0.000000530 0.000002131 -0.000000586 10 6 0.000000037 0.000000102 0.000000126 11 6 0.000000135 -0.000000388 -0.000001493 12 6 0.000000241 -0.000001294 0.000001342 13 6 -0.000000056 0.000000448 0.000000224 14 6 -0.000000091 0.000000994 -0.000002643 15 6 0.000000336 -0.000000952 -0.000001616 16 6 0.000000045 -0.000000761 0.000000100 17 6 -0.000000448 0.000001883 0.000000449 18 6 0.000000181 -0.000001139 -0.000001705 19 6 0.000000114 -0.000000444 -0.000000021 20 6 -0.000000448 0.000002176 0.000000650 21 6 -0.000000053 -0.000001416 0.000003798 22 6 0.000000590 -0.000002629 -0.000001935 23 6 -0.000000221 0.000001031 0.000000251 24 6 0.000000169 -0.000000440 -0.000001376 25 6 -0.000000425 0.000000379 0.000005162 26 6 0.000000237 -0.000001303 -0.000001726 27 6 -0.000000223 0.000001082 -0.000000846 28 6 0.000000131 -0.000000708 -0.000001298 29 6 -0.000000501 0.000001776 -0.000000781 30 6 -0.000000257 0.000000892 -0.000000989 31 6 0.000000162 0.000001773 -0.000000984 32 1 0.000000274 -0.000001248 -0.000001860 33 1 0.000000239 -0.000001335 0.000001355 34 1 0.000000374 -0.000002315 0.000000992 35 1 -0.000000290 0.000001922 -0.000002291 36 1 -0.000000201 0.000001472 -0.000002598 37 1 -0.000000006 0.000000670 -0.000003807 38 1 -0.000000355 0.000001510 0.000001738 39 1 -0.000000528 0.000002773 0.000000782 40 1 0.000000269 -0.000001365 -0.000000245 41 1 -0.000000651 0.000003325 0.000000880 42 1 0.000000420 -0.000002810 0.000003460 43 1 0.000000751 -0.000003564 -0.000002138 44 1 -0.000000385 0.000001140 0.000005853 45 1 0.000000540 -0.000002423 -0.000002178 46 1 -0.000000279 0.000001709 -0.000000618 47 1 0.000000343 -0.000001235 -0.000001790 48 1 -0.000000519 0.000002944 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001593 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 0.000000069 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= 3.18D-12 DEPred=-1.14D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00074 0.00239 0.00332 0.00390 0.00554 Eigenvalues --- 0.00803 0.01022 0.01287 0.01538 0.01615 Eigenvalues --- 0.01844 0.01909 0.02063 0.02120 0.02145 Eigenvalues --- 0.02174 0.02185 0.02202 0.02216 0.02223 Eigenvalues --- 0.02233 0.02239 0.02265 0.02272 0.02299 Eigenvalues --- 0.02303 0.02309 0.02318 0.02351 0.02509 Eigenvalues --- 0.02536 0.02929 0.03006 0.03341 0.03925 Eigenvalues --- 0.04936 0.05085 0.05516 0.05593 0.05692 Eigenvalues --- 0.05855 0.05952 0.06695 0.06941 0.07409 Eigenvalues --- 0.07692 0.08281 0.08632 0.09401 0.12475 Eigenvalues --- 0.14644 0.15009 0.15734 0.15988 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16013 0.16017 Eigenvalues --- 0.16098 0.16131 0.16146 0.16670 0.17517 Eigenvalues --- 0.18027 0.19306 0.20998 0.21962 0.22373 Eigenvalues --- 0.22772 0.23182 0.23679 0.24024 0.24139 Eigenvalues --- 0.24435 0.24644 0.24897 0.24999 0.25046 Eigenvalues --- 0.25307 0.25864 0.26280 0.26947 0.27756 Eigenvalues --- 0.28546 0.29606 0.30022 0.31371 0.31962 Eigenvalues --- 0.32550 0.33288 0.34089 0.34576 0.34694 Eigenvalues --- 0.34794 0.34811 0.35032 0.35104 0.35459 Eigenvalues --- 0.35514 0.35554 0.35617 0.35631 0.35655 Eigenvalues --- 0.35715 0.35801 0.35882 0.36194 0.36227 Eigenvalues --- 0.36660 0.40542 0.42201 0.42857 0.42885 Eigenvalues --- 0.43323 0.44871 0.45992 0.46353 0.46857 Eigenvalues --- 0.47227 0.47553 0.47979 0.48173 0.48473 Eigenvalues --- 0.48938 0.49547 0.50859 0.51755 0.52995 Eigenvalues --- 0.53253 0.54207 0.56124 0.56839 0.61905 Eigenvalues --- 0.64156 0.66917 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.92517165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63552 0.36448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 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1.92802 A55 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 -0.00000 0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 -0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 -0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 -0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 0.00000 0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.06437 D43 1.13274 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14136 -0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 0.00000 0.00000 0.05214 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 0.00000 -0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 0.00000 -0.00000 -0.00000 -0.00000 -0.97769 D56 -3.06678 0.00000 -0.00000 -0.00000 -0.00000 -3.06678 D57 -1.07383 -0.00000 -0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 -0.00000 -0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 -0.00000 -0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13376 -0.00000 0.00000 -0.00000 -0.00000 -3.13376 D87 3.13839 0.00000 -0.00000 0.00000 0.00000 3.13839 D88 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03198 0.00000 0.00000 -0.00000 -0.00000 -3.03198 D90 0.11030 0.00000 0.00000 -0.00000 -0.00000 0.11030 D91 0.11482 0.00000 0.00000 -0.00000 -0.00000 0.11482 D92 -3.02608 0.00000 0.00000 -0.00000 -0.00000 -3.02608 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D103 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13693 0.00000 -0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 0.00000 0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 -0.00000 0.00000 0.00000 3.13162 D112 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 D113 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.812521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742097 2.564966 2 9 0 -3.544094 -1.096292 1.742076 3 9 0 -7.012067 -1.095458 -1.396291 4 8 0 -0.865230 0.259247 -1.277716 5 7 0 -2.115859 2.041386 0.697989 6 7 0 1.541439 -1.027595 0.241462 7 7 0 -1.825192 2.732958 -0.428580 8 7 0 -3.466559 3.760636 0.715311 9 7 0 8.631449 0.989113 -1.646301 10 6 0 -1.554562 -0.222017 -0.147395 11 6 0 -0.891111 -1.573631 0.259099 12 6 0 -1.418857 0.803654 1.001164 13 6 0 -3.034123 -0.459191 -0.479889 14 6 0 -0.807402 -2.533737 -0.931424 15 6 0 0.474802 -1.398872 0.874068 16 6 0 -3.958746 -0.882439 0.470416 17 6 0 -3.520398 -0.262433 -1.771217 18 6 0 2.647326 -0.984044 1.066493 19 6 0 -5.295155 -1.103950 0.198078 20 6 0 -4.854918 -0.471524 -2.097402 21 6 0 -3.096818 2.668756 1.361297 22 6 0 2.403784 -1.338322 2.362194 23 6 0 -5.719129 -0.888643 -1.101616 24 6 0 3.943459 -0.568811 0.499216 25 6 0 -2.662880 3.751173 -0.373903 26 6 0 5.124097 -0.627973 1.248136 27 6 0 4.002202 -0.102710 -0.818167 28 6 0 6.330493 -0.227923 0.702067 29 6 0 5.204143 0.298979 -1.375113 30 6 0 6.375547 0.238914 -0.615450 31 6 0 7.623696 0.653857 -1.186127 32 1 0 -1.536253 -2.013689 1.023200 33 1 0 -0.361583 1.030405 1.145484 34 1 0 -1.832998 0.414653 1.929550 35 1 0 -0.149586 -2.126565 -1.698734 36 1 0 -1.795157 -2.698607 -1.365855 37 1 0 -0.410399 -3.497928 -0.606836 38 1 0 -1.056852 1.213243 -1.356960 39 1 0 -2.821392 0.056138 -2.533929 40 1 0 -5.975930 -1.431703 0.973070 41 1 0 -5.224421 -0.316819 -3.103694 42 1 0 -3.499196 2.303528 2.295302 43 1 0 3.089960 -1.379103 3.194276 44 1 0 -2.689057 4.508811 -1.144077 45 1 0 5.108170 -0.995989 2.267375 46 1 0 3.089233 -0.058862 -1.398297 47 1 0 7.239671 -0.278147 1.289755 48 1 0 5.240042 0.660446 -2.396291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099225 3.602082 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709151 3.123447 4.796133 7 N 5.967312 4.725414 6.518965 2.786001 1.353484 8 N 7.173834 4.964877 6.372686 4.795705 2.186438 9 N 9.345741 12.809132 15.783774 9.531814 11.050232 10 C 3.869030 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842002 12 C 3.690751 2.945400 6.374826 2.407524 1.452483 13 C 5.022104 2.367086 4.131424 2.420078 2.912643 14 C 3.907780 4.086971 6.386126 2.814964 5.029791 15 C 1.746878 4.122683 7.829418 3.029062 4.310208 16 C 5.222999 1.354544 3.585071 3.732191 3.463635 17 C 6.261885 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229181 9.969031 4.402174 5.654817 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398976 4.104898 2.352475 4.138057 4.650954 21 C 5.973873 3.810595 6.091204 4.213087 1.340094 22 C 1.716314 5.985012 10.141175 5.146613 5.883806 23 C 7.483055 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608310 11.130761 5.192943 6.600604 25 C 7.102615 5.362073 6.591701 4.030132 2.090827 26 C 4.703768 8.694873 12.429722 6.560421 7.735961 27 C 4.972216 8.030481 11.074018 4.902458 6.657818 28 C 6.076777 9.967103 13.534386 7.478991 8.745893 29 C 6.288666 9.391235 12.295555 6.070284 7.804880 30 C 6.760814 10.282995 13.476589 7.271029 8.779408 31 C 8.190624 11.677197 14.741432 8.498586 10.016689 32 H 2.769235 2.321600 6.056536 3.303139 4.109178 33 H 3.306493 3.873905 7.430265 2.592343 2.073601 34 H 3.423001 2.290404 6.337539 3.353696 2.059856 35 H 4.374086 4.941995 6.946099 2.526163 5.194451 36 H 4.778490 3.909658 5.457761 3.101844 5.179752 37 H 3.805941 4.594049 7.069450 3.843607 5.940973 38 H 5.231928 4.596123 6.387192 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858015 40 H 6.916782 2.572489 2.607779 5.834775 5.199823 41 H 8.356738 5.187732 2.591753 4.761155 5.447668 42 H 5.871846 3.444830 6.125457 4.887056 2.129260 43 H 2.452044 6.797024 11.099761 6.190834 6.710570 44 H 8.040167 6.362244 7.082362 4.626337 3.132084 45 H 4.433534 8.668776 12.662246 7.058668 7.992197 46 H 4.901230 7.412100 10.154348 3.969070 5.991531 47 H 6.775763 10.824211 14.525662 8.518810 9.656934 48 H 7.110880 9.867789 12.417623 6.219849 8.098818 6 7 8 9 10 6 N 0.000000 7 N 5.091652 0.000000 8 N 6.944907 2.249154 0.000000 9 N 7.609139 10.670763 12.634095 0.000000 10 C 3.222637 2.980635 4.501280 10.366696 0.000000 11 C 2.493145 4.460059 5.940998 10.043773 1.559572 12 C 3.562860 2.435465 3.608121 10.394812 1.545835 13 C 4.666819 3.413790 4.407090 11.812861 1.534895 14 C 3.026745 5.387655 7.028654 10.100170 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506862 4.293174 4.675507 12.903341 2.568647 17 C 5.500777 3.694423 4.729778 12.216766 2.550087 18 C 1.380419 6.004562 7.746929 6.860199 4.439603 19 C 6.837158 5.211066 5.222594 14.203273 3.858652 20 C 6.833219 4.715179 5.267834 13.572732 3.841501 21 C 6.035766 2.196547 1.321441 12.223711 3.607115 22 C 2.310345 6.499845 7.948114 7.763299 4.817954 23 C 7.385054 5.360198 5.476412 14.483154 4.324182 24 C 2.458987 6.711172 8.584822 5.385873 5.546765 25 C 6.394654 1.319648 1.353654 11.696574 4.131091 26 C 3.742796 7.899358 9.661426 4.826413 6.834968 27 C 2.834356 6.492404 8.547478 4.827817 5.598374 28 C 4.877157 8.749879 10.577854 3.505768 7.930682 29 C 4.217643 7.498781 9.567341 3.506602 6.889036 30 C 5.070201 8.573640 10.537576 2.591245 7.957271 31 C 6.469863 9.704536 11.673101 1.157465 9.278283 32 H 3.325009 4.972104 6.096205 10.932759 2.140262 33 H 2.945184 2.741992 4.156932 9.416496 2.159467 34 H 4.039375 3.306868 3.916439 11.073454 2.190109 35 H 2.798511 5.294895 7.175587 9.317552 2.829825 36 H 4.063081 5.511922 6.989038 11.063094 2.770564 37 H 3.260649 6.391976 7.985921 10.147366 3.500255 38 H 3.785159 1.939529 4.073108 9.695212 1.941837 39 H 5.283140 3.548278 4.969618 11.525012 2.716206 40 H 7.563689 6.044639 5.772674 15.036522 4.718822 41 H 7.581038 5.292649 5.856664 13.993377 4.713444 42 H 6.381430 3.225870 2.149558 12.822499 4.015813 43 H 3.352698 7.361580 8.691957 7.729666 5.837568 44 H 7.104126 2.100440 2.149791 11.865680 4.966003 45 H 4.102059 8.321342 9.927757 5.627698 7.128965 46 H 2.454164 5.734648 7.876187 5.645876 4.812090 47 H 5.842126 9.705214 11.457099 3.487610 8.911065 48 H 4.846327 7.621333 9.751828 3.488861 7.211304 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488326 0.000000 16 C 3.151632 3.094453 1.391813 3.823991 4.481739 17 C 3.571354 3.638559 1.393810 3.636540 4.924495 18 C 3.676961 4.442294 5.911483 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816901 20 C 4.741254 4.799344 2.435528 4.689841 6.172156 21 C 4.906917 2.534533 3.630144 6.128942 5.435021 22 C 3.915957 4.588360 6.198478 4.752752 2.437039 23 C 5.062658 5.077194 2.789307 5.182698 6.521383 24 C 4.943722 5.557881 7.046794 5.336511 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158363 26 C 6.168889 6.702297 8.340929 6.600386 4.727595 27 C 5.221937 5.789588 7.053465 5.390270 4.121437 28 C 7.359261 7.823428 9.441744 7.676889 5.974096 29 C 6.582510 7.054467 8.321374 6.660316 5.505286 30 C 7.540191 7.980295 9.436504 7.705984 6.302365 31 C 8.919211 9.304538 10.739029 9.017153 7.717823 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583523 34 H 2.762396 1.088455 2.830494 4.234386 3.119111 35 H 2.165341 4.181707 3.547713 1.089622 2.745670 36 H 2.173326 4.243844 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734207 3.779307 3.761196 39 H 3.766050 3.875921 2.128356 3.651251 4.959475 40 H 5.136660 5.075877 3.422148 5.617407 6.451575 41 H 5.627213 5.708558 3.420823 5.398476 7.033816 42 H 5.097116 2.872669 3.943424 6.407547 5.614297 43 H 4.949953 5.468418 7.200702 5.791719 3.496113 44 H 6.495969 4.465831 5.024068 7.292690 6.998830 45 H 6.352812 6.887967 8.610026 6.898622 4.855072 46 H 4.569970 5.179211 6.204774 4.639692 3.714098 47 H 8.297599 8.730618 10.426661 8.647353 6.869664 48 H 7.045086 7.476907 8.566679 6.994299 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827455 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761326 4.310908 6.813593 4.518747 4.991480 22 C 6.653453 7.303325 1.365162 8.000749 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908478 7.807554 1.474510 9.258998 9.174057 25 C 4.884925 4.335533 7.259153 5.552319 5.060301 26 C 9.119629 9.163919 2.508819 10.482842 10.526055 27 C 8.102167 7.584413 2.482817 9.406172 8.956619 28 C 10.312637 10.156691 3.777597 11.669495 11.532986 29 C 9.421266 8.751554 3.760970 10.708800 10.114350 30 C 10.451514 9.975815 4.268980 11.775839 11.350077 31 C 11.800733 11.196997 5.702742 13.111164 12.562352 32 H 2.730160 3.848701 4.308640 3.954466 4.809363 33 H 4.129682 4.489620 3.621847 5.458313 5.741268 34 H 2.886230 4.123280 4.772267 4.158206 5.112108 35 H 4.556617 3.852612 4.095674 5.578576 5.003823 36 H 3.369194 3.012594 5.347121 4.151963 3.854503 37 H 4.537843 4.636411 4.297595 5.499078 5.579843 38 H 4.018976 2.901428 4.941875 5.074518 4.220426 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700241 4.808449 7.077983 4.385741 5.369799 43 H 7.573001 8.342656 2.208949 8.908595 9.588881 44 H 5.769252 4.883564 7.970888 6.332157 5.513939 45 H 9.243967 9.555131 2.738250 10.607677 10.889879 46 H 7.337873 6.623273 2.669538 8.598755 7.985522 47 H 11.244600 11.186997 4.651642 12.609345 12.561421 48 H 9.757879 8.831067 4.627893 10.992462 10.162623 21 22 23 24 25 21 C 0.000000 22 C 6.878597 0.000000 23 C 5.059402 8.842053 0.000000 24 C 7.796828 2.536421 9.799519 0.000000 25 C 2.090657 7.685068 5.603402 7.941556 0.000000 26 C 8.858029 3.024206 11.097965 1.399388 9.079919 27 C 7.926359 3.767807 9.757167 1.398642 7.711880 28 C 9.884307 4.405457 12.201771 2.419770 9.893011 29 C 9.055923 4.948760 10.991047 2.419813 8.649283 30 C 9.976842 5.208545 12.156847 2.794630 9.699870 31 C 11.201724 6.618673 13.431955 4.228409 10.773426 32 H 4.947218 4.215793 4.824628 5.691175 6.037783 33 H 3.195666 3.839076 6.118456 4.637730 3.873898 34 H 2.645965 4.605478 5.097898 6.031626 4.138473 35 H 6.406642 4.861292 5.736620 4.900060 6.528370 36 H 6.159567 5.777528 4.329359 6.398924 6.583051 37 H 7.008451 4.625869 5.935974 5.362756 7.594563 38 H 3.697148 5.684945 5.120542 5.623541 3.160192 39 H 4.698342 7.295136 3.367642 7.440009 4.283003 40 H 5.025313 8.494586 2.159903 9.968119 6.297050 41 H 5.777239 9.439752 2.140102 9.853653 5.528273 42 H 1.080585 6.936333 5.163053 8.177369 3.149565 43 H 7.617165 1.079287 9.813017 2.940812 8.493927 44 H 3.135119 8.509989 6.189964 8.513103 1.080679 45 H 9.031786 2.727616 11.339843 2.159958 9.481620 46 H 7.302225 4.030900 8.852333 2.142500 6.975138 47 H 10.748599 5.065561 13.191735 3.402125 10.819598 48 H 9.362479 5.889195 11.143576 3.402376 8.723464 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387847 33 H 5.731791 4.917569 6.823774 6.153510 7.008300 34 H 7.067713 6.470484 8.280230 7.775315 8.595820 35 H 6.224271 4.701992 7.166596 5.886459 7.024696 36 H 7.680921 6.375580 8.741097 7.614185 8.715076 37 H 6.504476 5.571643 7.605641 6.821278 7.746814 38 H 6.955626 5.255098 7.803167 6.327422 7.532577 39 H 8.826257 7.037791 9.711301 8.112400 9.396684 40 H 11.132486 10.224376 12.368128 11.554361 12.564766 41 H 11.230630 9.507894 12.165844 10.588774 11.876845 42 H 9.167957 8.470811 10.274699 9.655996 10.499793 43 H 2.913651 4.308255 4.247043 5.307074 5.284607 44 H 9.651663 8.132975 10.353607 8.948668 10.033868 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327237 3.265166 0.000000 34 H 9.959604 2.608903 1.777350 0.000000 35 H 8.271482 3.056879 4.254524 4.738787 0.000000 36 H 9.999305 2.498745 4.718844 4.533598 1.773681 37 H 9.061985 2.475385 4.855801 4.874970 1.772259 38 H 8.700231 4.038326 2.603662 3.470057 3.477680 39 H 10.548635 4.311489 4.531880 4.585640 3.549689 40 H 13.927007 4.477941 6.132911 4.635490 6.447298 41 H 13.026641 5.789060 6.596796 6.113129 5.568038 42 H 11.771172 4.910169 3.575967 2.545160 6.840902 43 H 6.623867 5.149574 4.681498 5.390048 5.915649 44 H 11.009782 6.969150 4.770590 5.190582 7.126343 45 H 4.580015 6.836084 5.939959 7.091111 6.682231 46 H 4.595034 5.574954 4.423286 5.960465 3.854297 47 H 2.673218 8.949860 7.714414 9.121548 8.182227 48 H 2.673265 8.047489 6.637713 8.294649 6.107545 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163254 4.707225 2.416143 0.000000 40 H 4.955247 6.143332 6.051620 4.946092 0.000000 41 H 4.522483 6.287175 4.770827 2.497654 4.292754 42 H 6.428777 7.184704 4.526896 5.369512 4.672736 43 H 6.811774 5.584835 6.680573 8.355617 9.334179 44 H 7.266025 8.341989 3.683773 4.666422 7.111649 45 H 7.984685 6.706370 7.484919 9.329386 11.167916 46 H 5.552169 4.970011 4.337048 6.019832 9.470230 47 H 9.723118 8.513966 8.835250 10.768347 13.269631 48 H 7.863782 7.240283 6.405987 8.085224 11.896542 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484360 7.601770 0.000000 44 H 5.792657 4.165204 9.321259 0.000000 45 H 11.664994 9.218153 2.253684 10.135954 0.000000 46 H 8.490687 7.913973 4.778573 7.370000 4.288527 47 H 13.215804 11.090512 4.696744 11.287964 2.452414 48 H 10.533776 10.054106 6.327483 8.902166 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997221119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000002933 -0.000002160 2 9 0.000000392 -0.000002128 -0.000000489 3 9 -0.000000296 0.000001302 0.000000365 4 8 -0.000000279 0.000001413 0.000000550 5 7 -0.000000027 -0.000000901 0.000002901 6 7 0.000000113 -0.000000242 -0.000001402 7 7 -0.000000167 0.000000299 0.000003617 8 7 -0.000000001 -0.000000915 0.000005184 9 7 -0.000000339 0.000002206 -0.000000663 10 6 -0.000000019 0.000000102 0.000000225 11 6 0.000000116 -0.000000340 -0.000001469 12 6 0.000000181 -0.000001143 0.000001332 13 6 -0.000000200 0.000000404 0.000000137 14 6 -0.000000087 0.000000953 -0.000002673 15 6 0.000000254 -0.000001014 -0.000001515 16 6 0.000000154 -0.000000748 0.000000069 17 6 -0.000000338 0.000001878 0.000000626 18 6 0.000000138 -0.000001175 -0.000001655 19 6 0.000000189 -0.000000447 0.000000058 20 6 -0.000000443 0.000002198 0.000000615 21 6 0.000000352 -0.000001811 0.000003831 22 6 0.000000598 -0.000002630 -0.000001850 23 6 -0.000000193 0.000001041 0.000000232 24 6 0.000000189 -0.000000428 -0.000001394 25 6 -0.000000251 0.000000314 0.000004976 26 6 0.000000387 -0.000001237 -0.000001700 27 6 -0.000000158 0.000001087 -0.000000982 28 6 0.000000136 -0.000000566 -0.000001552 29 6 -0.000000211 0.000001727 -0.000000623 30 6 -0.000000111 0.000000951 -0.000001079 31 6 -0.000000485 0.000001549 -0.000000689 32 1 0.000000304 -0.000001231 -0.000001883 33 1 0.000000185 -0.000001348 0.000001369 34 1 0.000000397 -0.000002326 0.000000949 35 1 -0.000000287 0.000001925 -0.000002296 36 1 -0.000000180 0.000001478 -0.000002590 37 1 -0.000000009 0.000000668 -0.000003809 38 1 -0.000000314 0.000001508 0.000001709 39 1 -0.000000546 0.000002761 0.000000793 40 1 0.000000246 -0.000001373 -0.000000247 41 1 -0.000000672 0.000003331 0.000000862 42 1 0.000000394 -0.000002759 0.000003490 43 1 0.000000755 -0.000003554 -0.000002151 44 1 -0.000000411 0.000001199 0.000005813 45 1 0.000000519 -0.000002412 -0.000002150 46 1 -0.000000301 0.000001678 -0.000000627 47 1 0.000000282 -0.000001212 -0.000001784 48 1 -0.000000550 0.000002899 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005813 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 3.41D-11 DEPred=-7.81D-12 R=-4.37D+00 Trust test=-4.37D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00099 0.00262 0.00300 0.00369 0.00550 Eigenvalues --- 0.00743 0.01019 0.01297 0.01541 0.01592 Eigenvalues --- 0.01849 0.01920 0.02060 0.02119 0.02145 Eigenvalues --- 0.02173 0.02186 0.02203 0.02216 0.02223 Eigenvalues --- 0.02234 0.02238 0.02265 0.02272 0.02294 Eigenvalues --- 0.02303 0.02310 0.02317 0.02351 0.02515 Eigenvalues --- 0.02537 0.02934 0.02980 0.03402 0.03936 Eigenvalues --- 0.04950 0.05073 0.05510 0.05596 0.05685 Eigenvalues --- 0.05848 0.05888 0.06689 0.06842 0.07430 Eigenvalues --- 0.07679 0.08337 0.08411 0.09398 0.12494 Eigenvalues --- 0.14721 0.14982 0.15596 0.15988 0.15995 Eigenvalues --- 0.16001 0.16002 0.16010 0.16012 0.16017 Eigenvalues --- 0.16063 0.16099 0.16134 0.16647 0.17367 Eigenvalues --- 0.18176 0.19288 0.20929 0.21953 0.22348 Eigenvalues --- 0.22747 0.23146 0.23436 0.24018 0.24261 Eigenvalues --- 0.24302 0.24633 0.24880 0.24993 0.25024 Eigenvalues --- 0.25207 0.25833 0.26334 0.26907 0.27543 Eigenvalues --- 0.28506 0.29600 0.29976 0.31399 0.31957 Eigenvalues --- 0.32345 0.32745 0.33762 0.34573 0.34699 Eigenvalues --- 0.34788 0.34810 0.35017 0.35126 0.35383 Eigenvalues --- 0.35514 0.35557 0.35624 0.35626 0.35670 Eigenvalues --- 0.35708 0.35756 0.35803 0.36200 0.36227 Eigenvalues --- 0.36336 0.40575 0.42270 0.42873 0.43219 Eigenvalues --- 0.43328 0.44505 0.45526 0.46319 0.46706 Eigenvalues --- 0.46975 0.47247 0.47800 0.47996 0.48195 Eigenvalues --- 0.48653 0.49522 0.50095 0.51216 0.52753 Eigenvalues --- 0.53152 0.54182 0.55478 0.56501 0.61942 Eigenvalues --- 0.64248 0.66258 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.74813919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62344 0.37656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 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0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 -0.00000 0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 -0.00000 0.00000 2.08335 A62 2.13141 -0.00000 -0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 0.00000 2.08649 A65 2.07458 -0.00000 -0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 -0.00000 0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 -0.00000 -0.00000 0.00000 0.00000 2.10049 A71 2.07403 0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 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-3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.269045D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742095 2.564966 2 9 0 -3.544094 -1.096295 1.742075 3 9 0 -7.012066 -1.095460 -1.396293 4 8 0 -0.865230 0.259249 -1.277715 5 7 0 -2.115861 2.041386 0.697991 6 7 0 1.541440 -1.027594 0.241462 7 7 0 -1.825194 2.732959 -0.428579 8 7 0 -3.466561 3.760636 0.715313 9 7 0 8.631451 0.989108 -1.646303 10 6 0 -1.554562 -0.222016 -0.147395 11 6 0 -0.891111 -1.573630 0.259099 12 6 0 -1.418858 0.803654 1.001165 13 6 0 -3.034123 -0.459191 -0.479889 14 6 0 -0.807402 -2.533736 -0.931424 15 6 0 0.474802 -1.398870 0.874068 16 6 0 -3.958746 -0.882440 0.470415 17 6 0 -3.520398 -0.262432 -1.771217 18 6 0 2.647327 -0.984043 1.066493 19 6 0 -5.295155 -1.103952 0.198076 20 6 0 -4.854917 -0.471524 -2.097403 21 6 0 -3.096820 2.668756 1.361299 22 6 0 2.403784 -1.338319 2.362195 23 6 0 -5.719129 -0.888645 -1.101617 24 6 0 3.943459 -0.568811 0.499216 25 6 0 -2.662882 3.751173 -0.373902 26 6 0 5.124097 -0.627972 1.248137 27 6 0 4.002203 -0.102712 -0.818168 28 6 0 6.330493 -0.227923 0.702066 29 6 0 5.204144 0.298976 -1.375115 30 6 0 6.375548 0.238912 -0.615451 31 6 0 7.623697 0.653853 -1.186128 32 1 0 -1.536252 -2.013689 1.023201 33 1 0 -0.361585 1.030406 1.145486 34 1 0 -1.833000 0.414653 1.929550 35 1 0 -0.149585 -2.126563 -1.698733 36 1 0 -1.795157 -2.698606 -1.365855 37 1 0 -0.410399 -3.497927 -0.606836 38 1 0 -1.056853 1.213244 -1.356959 39 1 0 -2.821392 0.056140 -2.533929 40 1 0 -5.975930 -1.431707 0.973068 41 1 0 -5.224420 -0.316818 -3.103695 42 1 0 -3.499198 2.303528 2.295304 43 1 0 3.089961 -1.379100 3.194276 44 1 0 -2.689058 4.508811 -1.144075 45 1 0 5.108170 -0.995985 2.267376 46 1 0 3.089235 -0.058866 -1.398299 47 1 0 7.239672 -0.278146 1.289755 48 1 0 5.240044 0.660440 -2.396293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623215 4.258279 6.295465 0.000000 5 N 5.099224 3.602083 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709151 3.123447 4.796134 7 N 5.967311 4.725414 6.518965 2.786001 1.353484 8 N 7.173833 4.964879 6.372688 4.795705 2.186438 9 N 9.345741 12.809134 15.783775 9.531815 11.050236 10 C 3.869029 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358856 2.392052 3.842002 12 C 3.690750 2.945400 6.374826 2.407524 1.452483 13 C 5.022104 2.367086 4.131424 2.420078 2.912643 14 C 3.907781 4.086970 6.386125 2.814965 5.029791 15 C 1.746878 4.122683 7.829418 3.029062 4.310209 16 C 5.222999 1.354544 3.585071 3.732191 3.463636 17 C 6.261885 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229181 9.969031 4.402174 5.654818 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398976 4.104898 2.352476 4.138057 4.650954 21 C 5.973872 3.810597 6.091205 4.213088 1.340094 22 C 1.716314 5.985013 10.141175 5.146612 5.883806 23 C 7.483055 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608311 11.130761 5.192943 6.600606 25 C 7.102614 5.362074 6.591702 4.030132 2.090827 26 C 4.703768 8.694874 12.429722 6.560421 7.735963 27 C 4.972216 8.030482 11.074019 4.902459 6.657822 28 C 6.076777 9.967104 13.534387 7.478991 8.745895 29 C 6.288666 9.391236 12.295555 6.070286 7.804885 30 C 6.760814 10.282996 13.476590 7.271030 8.779412 31 C 8.190624 11.677198 14.741432 8.498587 10.016693 32 H 2.769235 2.321599 6.056536 3.303139 4.109177 33 H 3.306491 3.873905 7.430265 2.592343 2.073600 34 H 3.423001 2.290404 6.337538 3.353696 2.059856 35 H 4.374086 4.941994 6.946099 2.526164 5.194452 36 H 4.778491 3.909656 5.457760 3.101844 5.179752 37 H 3.805941 4.594047 7.069449 3.843608 5.940973 38 H 5.231927 4.596124 6.387192 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858015 40 H 6.916782 2.572489 2.607779 5.834775 5.199824 41 H 8.356738 5.187732 2.591753 4.761155 5.447667 42 H 5.871845 3.444833 6.125459 4.887056 2.129260 43 H 2.452044 6.797025 11.099762 6.190834 6.710569 44 H 8.040165 6.362245 7.082363 4.626337 3.132084 45 H 4.433534 8.668776 12.662246 7.058668 7.992197 46 H 4.901230 7.412102 10.154349 3.969072 5.991536 47 H 6.775763 10.824212 14.525663 8.518810 9.656935 48 H 7.110881 9.867790 12.417623 6.219851 8.098823 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944908 2.249154 0.000000 9 N 7.609139 10.670768 12.634100 0.000000 10 C 3.222638 2.980635 4.501280 10.366697 0.000000 11 C 2.493145 4.460058 5.940999 10.043773 1.559572 12 C 3.562862 2.435465 3.608121 10.394816 1.545835 13 C 4.666819 3.413790 4.407091 11.812862 1.534895 14 C 3.026744 5.387655 7.028655 10.100169 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506862 4.293174 4.675508 12.903342 2.568647 17 C 5.500778 3.694423 4.729778 12.216767 2.550087 18 C 1.380419 6.004563 7.746930 6.860199 4.439603 19 C 6.837158 5.211066 5.222596 14.203273 3.858652 20 C 6.833219 4.715178 5.267835 13.572732 3.841501 21 C 6.035768 2.196546 1.321441 12.223716 3.607115 22 C 2.310345 6.499844 7.948114 7.763299 4.817954 23 C 7.385054 5.360198 5.476414 14.483155 4.324182 24 C 2.458987 6.711173 8.584824 5.385873 5.546766 25 C 6.394654 1.319648 1.353654 11.696579 4.131091 26 C 3.742796 7.899359 9.661427 4.826413 6.834969 27 C 2.834357 6.492408 8.547482 4.827817 5.598375 28 C 4.877158 8.749881 10.577856 3.505768 7.930682 29 C 4.217643 7.498786 9.567345 3.506602 6.889037 30 C 5.070201 8.573643 10.537579 2.591244 7.957272 31 C 6.469863 9.704540 11.673106 1.157465 9.278284 32 H 3.325009 4.972104 6.096205 10.932759 2.140261 33 H 2.945186 2.741992 4.156932 9.416500 2.159467 34 H 4.039377 3.306868 3.916439 11.073458 2.190109 35 H 2.798510 5.294895 7.175588 9.317551 2.829825 36 H 4.063081 5.511922 6.989038 11.063093 2.770564 37 H 3.260648 6.391976 7.985921 10.147365 3.500255 38 H 3.785159 1.939528 4.073108 9.695214 1.941838 39 H 5.283141 3.548276 4.969618 11.525012 2.716205 40 H 7.563690 6.044639 5.772676 15.036523 4.718822 41 H 7.581038 5.292648 5.856665 13.993377 4.713444 42 H 6.381431 3.225870 2.149558 12.822504 4.015814 43 H 3.352698 7.361579 8.691957 7.729665 5.837568 44 H 7.104126 2.100440 2.149791 11.865685 4.966003 45 H 4.102059 8.321342 9.927756 5.627698 7.128965 46 H 2.454164 5.734653 7.876192 5.645876 4.812092 47 H 5.842126 9.705216 11.457101 3.487610 8.911066 48 H 4.846327 7.621339 9.751834 3.488861 7.211307 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481739 17 C 3.571355 3.638559 1.393810 3.636540 4.924495 18 C 3.676961 4.442295 5.911483 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741255 4.799344 2.435528 4.689841 6.172157 21 C 4.906917 2.534533 3.630145 6.128942 5.435021 22 C 3.915957 4.588360 6.198479 4.752753 2.437039 23 C 5.062658 5.077194 2.789307 5.182698 6.521383 24 C 4.943722 5.557883 7.046795 5.336510 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158363 26 C 6.168889 6.702299 8.340930 6.600386 4.727595 27 C 5.221937 5.789592 7.053466 5.390269 4.121437 28 C 7.359261 7.823430 9.441745 7.676888 5.974096 29 C 6.582510 7.054471 8.321375 6.660315 5.505287 30 C 7.540191 7.980298 9.436505 7.705984 6.302365 31 C 8.919211 9.304542 10.739030 9.017152 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583523 34 H 2.762396 1.088455 2.830494 4.234386 3.119112 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173326 4.243844 2.708311 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761195 39 H 3.766051 3.875921 2.128356 3.651252 4.959475 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627213 5.708558 3.420823 5.398476 7.033816 42 H 5.097117 2.872669 3.943426 6.407547 5.614297 43 H 4.949953 5.468418 7.200703 5.791720 3.496113 44 H 6.495968 4.465831 5.024068 7.292690 6.998830 45 H 6.352812 6.887967 8.610026 6.898622 4.855072 46 H 4.569970 5.179215 6.204776 4.639691 3.714098 47 H 8.297600 8.730619 10.426661 8.647353 6.869664 48 H 7.045086 7.476912 8.566680 6.994298 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827455 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761327 4.310908 6.813594 4.518748 4.991481 22 C 6.653454 7.303325 1.365162 8.000749 8.563182 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807554 1.474510 9.258998 9.174057 25 C 4.884926 4.335533 7.259154 5.552320 5.060301 26 C 9.119629 9.163919 2.508819 10.482842 10.526055 27 C 8.102168 7.584414 2.482817 9.406173 8.956620 28 C 10.312638 10.156692 3.777597 11.669496 11.532987 29 C 9.421267 8.751555 3.760970 10.708800 10.114350 30 C 10.451515 9.975815 4.268980 11.775840 11.350077 31 C 11.800734 11.196998 5.702742 13.111164 12.562353 32 H 2.730160 3.848702 4.308640 3.954466 4.809363 33 H 4.129682 4.489620 3.621849 5.458313 5.741268 34 H 2.886230 4.123279 4.772268 4.158206 5.112107 35 H 4.556616 3.852612 4.095674 5.578576 5.003823 36 H 3.369193 3.012593 5.347121 4.151962 3.854502 37 H 4.537842 4.636411 4.297595 5.499076 5.579843 38 H 4.018976 2.901428 4.941875 5.074518 4.220426 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700243 4.808450 7.077984 4.385743 5.369801 43 H 7.573002 8.342656 2.208949 8.908596 9.588881 44 H 5.769253 4.883564 7.970888 6.332158 5.513939 45 H 9.243967 9.555131 2.738250 10.607677 10.889879 46 H 7.337874 6.623274 2.669538 8.598756 7.985523 47 H 11.244601 11.186997 4.651642 12.609345 12.561422 48 H 9.757880 8.831068 4.627893 10.992463 10.162623 21 22 23 24 25 21 C 0.000000 22 C 6.878597 0.000000 23 C 5.059403 8.842054 0.000000 24 C 7.796830 2.536421 9.799519 0.000000 25 C 2.090657 7.685067 5.603403 7.941558 0.000000 26 C 8.858030 3.024206 11.097965 1.399388 9.079920 27 C 7.926363 3.767808 9.757168 1.398642 7.711884 28 C 9.884310 4.405457 12.201771 2.419770 9.893013 29 C 9.055927 4.948760 10.991048 2.419813 8.649288 30 C 9.976845 5.208545 12.156848 2.794629 9.699873 31 C 11.201728 6.618673 13.431956 4.228409 10.773431 32 H 4.947218 4.215793 4.824628 5.691175 6.037783 33 H 3.195666 3.839076 6.118456 4.637732 3.873898 34 H 2.645965 4.605479 5.097897 6.031629 4.138473 35 H 6.406643 4.861292 5.736620 4.900060 6.528371 36 H 6.159567 5.777529 4.329358 6.398924 6.583051 37 H 7.008451 4.625870 5.935973 5.362756 7.594563 38 H 3.697148 5.684944 5.120542 5.623542 3.160192 39 H 4.698342 7.295136 3.367642 7.440010 4.283002 40 H 5.025315 8.494587 2.159903 9.968120 6.297051 41 H 5.777240 9.439752 2.140102 9.853653 5.528273 42 H 1.080585 6.936334 5.163055 8.177372 3.149564 43 H 7.617165 1.079287 9.813017 2.940812 8.493926 44 H 3.135119 8.509989 6.189965 8.513104 1.080679 45 H 9.031786 2.727616 11.339843 2.159958 9.481619 46 H 7.302230 4.030900 8.852334 2.142500 6.975144 47 H 10.748600 5.065560 13.191735 3.402125 10.819599 48 H 9.362485 5.889195 11.143577 3.402376 8.723470 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387846 33 H 5.731793 4.917574 6.823776 6.153515 7.008303 34 H 7.067715 6.470488 8.280233 7.775319 8.595824 35 H 6.224270 4.701990 7.166596 5.886458 7.024695 36 H 7.680921 6.375578 8.741096 7.614184 8.715075 37 H 6.504476 5.571642 7.605641 6.821276 7.746813 38 H 6.955626 5.255100 7.803168 6.327424 7.532579 39 H 8.826257 7.037792 9.711301 8.112401 9.396684 40 H 11.132486 10.224377 12.368128 11.554362 12.564767 41 H 11.230631 9.507894 12.165844 10.588774 11.876846 42 H 9.167958 8.470815 10.274701 9.656001 10.499797 43 H 2.913651 4.308255 4.247043 5.307074 5.284606 44 H 9.651664 8.132979 10.353608 8.948673 10.033872 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327241 3.265166 0.000000 34 H 9.959608 2.608902 1.777350 0.000000 35 H 8.271481 3.056879 4.254525 4.738788 0.000000 36 H 9.999304 2.498746 4.718844 4.533597 1.773682 37 H 9.061984 2.475384 4.855802 4.874970 1.772259 38 H 8.700232 4.038326 2.603662 3.470057 3.477680 39 H 10.548635 4.311490 4.531880 4.585640 3.549690 40 H 13.927008 4.477941 6.132911 4.635490 6.447297 41 H 13.026641 5.789061 6.596796 6.113128 5.568038 42 H 11.771176 4.910169 3.575967 2.545160 6.840902 43 H 6.623866 5.149574 4.681498 5.390049 5.915649 44 H 11.009786 6.969150 4.770590 5.190582 7.126343 45 H 4.580014 6.836083 5.939959 7.091112 6.682232 46 H 4.595034 5.574955 4.423291 5.960469 3.854295 47 H 2.673218 8.949860 7.714416 9.121551 8.182226 48 H 2.673265 8.047489 6.637719 8.294654 6.107543 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163254 4.707225 2.416143 0.000000 40 H 4.955245 6.143330 6.051621 4.946092 0.000000 41 H 4.522483 6.287175 4.770828 2.497654 4.292754 42 H 6.428777 7.184704 4.526896 5.369512 4.672739 43 H 6.811774 5.584836 6.680572 8.355617 9.334179 44 H 7.266024 8.341989 3.683772 4.666421 7.111650 45 H 7.984686 6.706371 7.484918 9.329386 11.167916 46 H 5.552167 4.970009 4.337051 6.019833 9.470231 47 H 9.723118 8.513966 8.835251 10.768347 13.269631 48 H 7.863780 7.240281 6.405990 8.085225 11.896543 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484360 7.601770 0.000000 44 H 5.792656 4.165204 9.321258 0.000000 45 H 11.664994 9.218153 2.253684 10.135953 0.000000 46 H 8.490687 7.913978 4.778573 7.370005 4.288527 47 H 13.215804 11.090513 4.696744 11.287966 2.452414 48 H 10.533777 10.054112 6.327483 8.902172 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996365992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3074 1959. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 1 cycles NFock= 1 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 0.000000618 -0.000002968 -0.000002098 2 9 0.000000427 -0.000002105 -0.000000384 3 9 -0.000000260 0.000001349 0.000000400 4 8 -0.000000327 0.000001353 0.000000571 5 7 0.000000046 -0.000000955 0.000002978 6 7 0.000000162 -0.000000147 -0.000001391 7 7 -0.000000152 0.000000410 0.000003479 8 7 0.000000106 -0.000001013 0.000005101 9 7 -0.000000357 0.000002328 -0.000000606 10 6 0.000000026 0.000000065 0.000000180 11 6 0.000000083 -0.000000304 -0.000001502 12 6 0.000000238 -0.000001249 0.000001297 13 6 -0.000000063 0.000000422 0.000000200 14 6 -0.000000095 0.000000997 -0.000002631 15 6 0.000000212 -0.000001050 -0.000001565 16 6 0.000000086 -0.000000736 -0.000000002 17 6 -0.000000365 0.000001824 0.000000545 18 6 0.000000207 -0.000001149 -0.000001644 19 6 0.000000078 -0.000000371 -0.000000010 20 6 -0.000000474 0.000002144 0.000000628 21 6 0.000000165 -0.000001597 0.000003846 22 6 0.000000595 -0.000002682 -0.000001929 23 6 -0.000000184 0.000001025 0.000000289 24 6 0.000000138 -0.000000470 -0.000001423 25 6 -0.000000334 0.000000329 0.000005055 26 6 0.000000326 -0.000001336 -0.000001763 27 6 -0.000000188 0.000001094 -0.000000851 28 6 0.000000180 -0.000000597 -0.000001586 29 6 -0.000000259 0.000001822 -0.000000623 30 6 -0.000000088 0.000000961 -0.000001025 31 6 -0.000000424 0.000001489 -0.000000766 32 1 0.000000300 -0.000001251 -0.000001875 33 1 0.000000219 -0.000001343 0.000001363 34 1 0.000000392 -0.000002309 0.000000983 35 1 -0.000000287 0.000001920 -0.000002303 36 1 -0.000000187 0.000001468 -0.000002595 37 1 0.000000005 0.000000656 -0.000003811 38 1 -0.000000328 0.000001499 0.000001727 39 1 -0.000000532 0.000002736 0.000000767 40 1 0.000000260 -0.000001334 -0.000000246 41 1 -0.000000656 0.000003315 0.000000869 42 1 0.000000409 -0.000002787 0.000003495 43 1 0.000000743 -0.000003566 -0.000002152 44 1 -0.000000401 0.000001158 0.000005835 45 1 0.000000530 -0.000002464 -0.000002150 46 1 -0.000000312 0.000001708 -0.000000625 47 1 0.000000280 -0.000001238 -0.000001798 48 1 -0.000000554 0.000002951 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000101 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 Trust test= 0.00D+00 RLast= 5.28D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00236 0.00318 0.00415 0.00557 Eigenvalues --- 0.00982 0.01115 0.01309 0.01545 0.01681 Eigenvalues --- 0.01861 0.01902 0.02059 0.02120 0.02154 Eigenvalues --- 0.02174 0.02185 0.02203 0.02219 0.02227 Eigenvalues --- 0.02233 0.02239 0.02266 0.02276 0.02295 Eigenvalues --- 0.02307 0.02314 0.02322 0.02404 0.02509 Eigenvalues --- 0.02539 0.02935 0.03037 0.03878 0.03942 Eigenvalues --- 0.04932 0.05079 0.05517 0.05590 0.05697 Eigenvalues --- 0.05797 0.05994 0.06614 0.06728 0.07402 Eigenvalues --- 0.07680 0.08290 0.08556 0.09393 0.12375 Eigenvalues --- 0.14463 0.14910 0.15680 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16014 0.16018 Eigenvalues --- 0.16098 0.16125 0.16148 0.16637 0.17320 Eigenvalues --- 0.18032 0.19225 0.20975 0.21955 0.22367 Eigenvalues --- 0.22755 0.23160 0.23710 0.23989 0.24085 Eigenvalues --- 0.24337 0.24635 0.24902 0.24995 0.25043 Eigenvalues --- 0.25191 0.25894 0.26292 0.26912 0.27752 Eigenvalues --- 0.28419 0.29610 0.30205 0.31295 0.31721 Eigenvalues --- 0.32504 0.33244 0.34064 0.34578 0.34694 Eigenvalues --- 0.34786 0.34807 0.35047 0.35138 0.35437 Eigenvalues --- 0.35514 0.35544 0.35618 0.35634 0.35665 Eigenvalues --- 0.35714 0.35799 0.35857 0.36195 0.36231 Eigenvalues --- 0.36583 0.40858 0.42294 0.42736 0.42871 Eigenvalues --- 0.43324 0.44769 0.45995 0.46229 0.46766 Eigenvalues --- 0.47161 0.47530 0.47955 0.48167 0.48272 Eigenvalues --- 0.48866 0.49587 0.50506 0.51586 0.52603 Eigenvalues --- 0.53035 0.54244 0.55990 0.56646 0.61949 Eigenvalues --- 0.64153 0.66945 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.57899305D-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: 0.32648 0.67352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 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3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.940475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742111 2.564960 2 9 0 -3.544089 -1.096293 1.742080 3 9 0 -7.012075 -1.095449 -1.396272 4 8 0 -0.865234 0.259235 -1.277726 5 7 0 -2.115848 2.041383 0.697979 6 7 0 1.541437 -1.027599 0.241460 7 7 0 -1.825184 2.732950 -0.428595 8 7 0 -3.466531 3.760647 0.715307 9 7 0 8.631443 0.989140 -1.646286 10 6 0 -1.554562 -0.222024 -0.147401 11 6 0 -0.891114 -1.573639 0.259093 12 6 0 -1.418851 0.803649 1.001155 13 6 0 -3.034125 -0.459195 -0.479888 14 6 0 -0.807405 -2.533745 -0.931430 15 6 0 0.474799 -1.398880 0.874063 16 6 0 -3.958746 -0.882439 0.470421 17 6 0 -3.520406 -0.262436 -1.771214 18 6 0 2.647323 -0.984049 1.066492 19 6 0 -5.295157 -1.103946 0.198089 20 6 0 -4.854927 -0.471524 -2.097393 21 6 0 -3.096795 2.668766 1.361293 22 6 0 2.403779 -1.338332 2.362192 23 6 0 -5.719136 -0.888639 -1.101603 24 6 0 3.943455 -0.568812 0.499218 25 6 0 -2.662862 3.751172 -0.373915 26 6 0 5.124092 -0.627975 1.248139 27 6 0 4.002198 -0.102703 -0.818162 28 6 0 6.330488 -0.227918 0.702072 29 6 0 5.204138 0.298993 -1.375105 30 6 0 6.375542 0.238927 -0.615441 31 6 0 7.623690 0.653877 -1.186115 32 1 0 -1.536255 -2.013697 1.023194 33 1 0 -0.361576 1.030396 1.145473 34 1 0 -1.832992 0.414652 1.929542 35 1 0 -0.149589 -2.126572 -1.698740 36 1 0 -1.795160 -2.698614 -1.365860 37 1 0 -0.410401 -3.497936 -0.606842 38 1 0 -1.056853 1.213231 -1.356971 39 1 0 -2.821402 0.056131 -2.533930 40 1 0 -5.975929 -1.431696 0.973084 41 1 0 -5.224434 -0.316818 -3.103684 42 1 0 -3.499169 2.303545 2.295303 43 1 0 3.089955 -1.379113 3.194274 44 1 0 -2.689038 4.508808 -1.144090 45 1 0 5.108166 -0.995996 2.267375 46 1 0 3.089230 -0.058854 -1.398293 47 1 0 7.239666 -0.278143 1.289761 48 1 0 5.240037 0.660465 -2.396281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623221 4.258279 6.295465 0.000000 5 N 5.099227 3.602087 6.180505 2.939982 0.000000 6 N 2.557090 5.302749 8.709153 3.123449 4.796124 7 N 5.967316 4.725417 6.518963 2.785999 1.353484 8 N 7.173834 4.964891 6.372701 4.795707 2.186438 9 N 9.345741 12.809123 15.783779 9.531814 11.050206 10 C 3.869030 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076587 6.358858 2.392051 3.842002 12 C 3.690752 2.945401 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420077 2.912644 14 C 3.907779 4.086974 6.386134 2.814960 5.029791 15 C 1.746878 4.122678 7.829418 3.029065 4.310206 16 C 5.222993 1.354544 3.585072 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229173 9.969031 4.402178 5.654807 19 C 6.521439 2.334567 2.343047 4.864206 4.500110 20 C 7.398973 4.104898 2.352476 4.138057 4.650953 21 C 5.973872 3.810608 6.091215 4.213089 1.340094 22 C 1.716314 5.985003 10.141172 5.146617 5.883801 23 C 7.483050 3.586151 1.342123 4.990891 4.980684 24 C 3.981809 7.608302 11.130762 5.192945 6.600589 25 C 7.102617 5.362081 6.591708 4.030132 2.090827 26 C 4.703768 8.694864 12.429723 6.560424 7.735948 27 C 4.972216 8.030473 11.074022 4.902458 6.657798 28 C 6.076777 9.967094 13.534388 7.478993 8.745876 29 C 6.288666 9.391227 12.295560 6.070284 7.804858 30 C 6.760814 10.282986 13.476593 7.271030 8.779387 31 C 8.190624 11.677187 14.741436 8.498586 10.016666 32 H 2.769234 2.321599 6.056534 3.303138 4.109181 33 H 3.306495 3.873904 7.430265 2.592345 2.073601 34 H 3.423002 2.290404 6.337535 3.353696 2.059857 35 H 4.374086 4.941998 6.946108 2.526159 5.194448 36 H 4.778489 3.909664 5.457771 3.101839 5.179754 37 H 3.805938 4.594053 7.069458 3.843604 5.940973 38 H 5.231932 4.596124 6.387193 0.976271 2.455632 39 H 6.478660 4.487161 4.492454 2.333643 3.858013 40 H 6.916773 2.572489 2.607779 5.834775 5.199826 41 H 8.356737 5.187732 2.591753 4.761154 5.447666 42 H 5.871844 3.444847 6.125472 4.887059 2.129260 43 H 2.452044 6.797014 11.099757 6.190839 6.710564 44 H 8.040169 6.362252 7.082369 4.626336 3.132084 45 H 4.433534 8.668766 12.662245 7.058672 7.992187 46 H 4.901229 7.412094 10.154353 3.969068 5.991510 47 H 6.775763 10.824201 14.525663 8.518813 9.656917 48 H 7.110880 9.867781 12.417629 6.219847 8.098792 6 7 8 9 10 6 N 0.000000 7 N 5.091644 0.000000 8 N 6.944896 2.249154 0.000000 9 N 7.609139 10.670740 12.634055 0.000000 10 C 3.222635 2.980634 4.501284 10.366691 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562851 2.435466 3.608121 10.394794 1.545835 13 C 4.666819 3.413789 4.407100 11.812859 1.534895 14 C 3.026748 5.387651 7.028660 10.100177 2.552841 15 C 1.294509 4.904984 6.494614 8.864854 2.558650 16 C 5.506859 4.293175 4.675521 12.903337 2.568647 17 C 5.500780 3.694420 4.729787 12.216770 2.550087 18 C 1.380419 6.004556 7.746914 6.860199 4.439601 19 C 6.837157 5.211066 5.222610 14.203271 3.858652 20 C 6.833222 4.715176 5.267846 13.572738 3.841501 21 C 6.035755 2.196546 1.321441 12.223675 3.607119 22 C 2.310345 6.499843 7.948104 7.763299 4.817953 23 C 7.385055 5.360196 5.476427 14.483157 4.324182 24 C 2.458987 6.711160 8.584800 5.385873 5.546762 25 C 6.394644 1.319648 1.353654 11.696541 4.131093 26 C 3.742796 7.899348 9.661404 4.826413 6.834966 27 C 2.834356 6.492385 8.547450 4.827817 5.598369 28 C 4.877157 8.749865 10.577826 3.505768 7.930678 29 C 4.217643 7.498760 9.567307 3.506602 6.889031 30 C 5.070201 8.573621 10.537543 2.591244 7.957267 31 C 6.469863 9.704515 11.673064 1.157465 9.278278 32 H 3.325009 4.972105 6.096213 10.932760 2.140262 33 H 2.945172 2.741994 4.156929 9.416475 2.159467 34 H 4.039367 3.306868 3.916439 11.073436 2.190108 35 H 2.798514 5.294888 7.175589 9.317560 2.829824 36 H 4.063084 5.511919 6.989048 11.063102 2.770564 37 H 3.260652 6.391973 7.985927 10.147376 3.500255 38 H 3.785157 1.939525 4.073108 9.695204 1.941838 39 H 5.283145 3.548273 4.969625 11.525019 2.716205 40 H 7.563687 6.044640 5.772691 15.036518 4.718822 41 H 7.581043 5.292644 5.856675 13.993386 4.713444 42 H 6.381418 3.225869 2.149558 12.822461 4.015818 43 H 3.352698 7.361579 8.691946 7.729665 5.837567 44 H 7.104117 2.100440 2.149791 11.865646 4.966005 45 H 4.102059 8.321336 9.927739 5.627698 7.128964 46 H 2.454164 5.734627 7.876160 5.645876 4.812085 47 H 5.842126 9.705202 11.457071 3.487609 8.911063 48 H 4.846327 7.621308 9.751791 3.488861 7.211299 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823996 4.481736 17 C 3.571355 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442286 5.911482 4.281167 2.220129 19 C 4.429439 4.394267 2.446961 4.843558 5.816899 20 C 4.741255 4.799343 2.435528 4.689846 6.172157 21 C 4.906921 2.534533 3.630153 6.128948 5.435018 22 C 3.915956 4.588355 6.198476 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182705 6.521383 24 C 4.943722 5.557869 7.046793 5.336514 3.586237 25 C 5.647424 3.482280 4.228033 6.576756 6.158361 26 C 6.168889 6.702287 8.340928 6.600389 4.727595 27 C 5.221937 5.789573 7.053464 5.390276 4.121437 28 C 7.359261 7.823415 9.441742 7.676893 5.974096 29 C 6.582510 7.054450 8.321373 6.660323 5.505286 30 C 7.540191 7.980279 9.436503 7.705990 6.302365 31 C 8.919211 9.304521 10.739027 9.017159 7.717822 32 H 1.092570 2.819878 2.630465 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149143 2.583519 34 H 2.762397 1.088455 2.830492 4.234387 3.119108 35 H 2.165341 4.181704 3.547717 1.089622 2.745671 36 H 2.173326 4.243845 2.708317 1.091592 3.443731 37 H 2.164220 4.701729 4.016714 1.092077 2.717111 38 H 3.225799 2.420652 2.734208 3.779304 3.761196 39 H 3.766051 3.875920 2.128356 3.651253 4.959478 40 H 5.136661 5.075877 3.422148 5.617413 6.451572 41 H 5.627214 5.708556 3.420823 5.398481 7.033818 42 H 5.097122 2.872669 3.943435 6.407555 5.614294 43 H 4.949953 5.468414 7.200700 5.791720 3.496113 44 H 6.495969 4.465832 5.024073 7.292689 6.998828 45 H 6.352812 6.887959 8.610024 6.898623 4.855072 46 H 4.569971 5.179194 6.204774 4.639699 3.714098 47 H 8.297600 8.730606 10.426659 8.647357 6.869664 48 H 7.045086 7.476888 8.566678 6.994306 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633684 6.827457 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761338 4.310916 6.813579 4.518760 4.991489 22 C 6.653447 7.303326 1.365162 8.000743 8.563181 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908474 7.807557 1.474510 9.258995 9.174060 25 C 4.884933 4.335537 7.259143 5.552327 5.060306 26 C 9.119624 9.163922 2.508819 10.482838 10.526058 27 C 8.102163 7.584417 2.482817 9.406171 8.956624 28 C 10.312632 10.156695 3.777597 11.669492 11.532990 29 C 9.421262 8.751558 3.760970 10.708798 10.114356 30 C 10.451510 9.975819 4.268980 11.775837 11.350082 31 C 11.800728 11.197001 5.702742 13.111161 12.562358 32 H 2.730158 3.848699 4.308639 3.954464 4.809360 33 H 4.129681 4.489620 3.621836 5.458312 5.741268 34 H 2.886227 4.123277 4.772258 4.158203 5.112104 35 H 4.556621 3.852617 4.095678 5.578583 5.003830 36 H 3.369202 3.012598 5.347123 4.151973 3.854509 37 H 4.537848 4.636415 4.297598 5.499085 5.579849 38 H 4.018977 2.901429 4.941875 5.074519 4.220426 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700257 4.808458 7.077967 4.385758 5.369811 43 H 7.572994 8.342656 2.208949 8.908588 9.588880 44 H 5.769259 4.883568 7.970878 6.332165 5.513944 45 H 9.243962 9.555133 2.738250 10.607673 10.889881 46 H 7.337870 6.623277 2.669538 8.598755 7.985528 47 H 11.244595 11.187000 4.651642 12.609341 12.561425 48 H 9.757875 8.831071 4.627893 10.992461 10.162629 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059413 8.842050 0.000000 24 C 7.796807 2.536421 9.799519 0.000000 25 C 2.090658 7.685063 5.603409 7.941539 0.000000 26 C 8.858007 3.024206 11.097965 1.399388 9.079903 27 C 7.926333 3.767807 9.757170 1.398642 7.711856 28 C 9.884281 4.405457 12.201772 2.419770 9.892990 29 C 9.055893 4.948760 10.991050 2.419813 8.649255 30 C 9.976812 5.208545 12.156849 2.794630 9.699843 31 C 11.201690 6.618673 13.431958 4.228409 10.773396 32 H 4.947227 4.215792 4.824625 5.691174 6.037787 33 H 3.195663 3.839071 6.118456 4.637715 3.873898 34 H 2.645965 4.605472 5.097894 6.031614 4.138474 35 H 6.406644 4.861294 5.736628 4.900066 6.528367 36 H 6.159577 5.777529 4.329368 6.398928 6.583055 37 H 7.008457 4.625869 5.935982 5.362761 7.594564 38 H 3.697148 5.684947 5.120543 5.623539 3.160191 39 H 4.698347 7.295139 3.367642 7.440015 4.283005 40 H 5.025327 8.494578 2.159903 9.968114 6.297059 41 H 5.777247 9.439753 2.140102 9.853659 5.528277 42 H 1.080585 6.936320 5.163067 8.177347 3.149565 43 H 7.617153 1.079287 9.813012 2.940812 8.493922 44 H 3.135119 8.509985 6.189971 8.513087 1.080679 45 H 9.031769 2.727616 11.339842 2.159958 9.481608 46 H 7.302200 4.030900 8.852337 2.142500 6.975113 47 H 10.748573 5.065561 13.191735 3.402125 10.819577 48 H 9.362447 5.889194 11.143580 3.402376 8.723431 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387847 33 H 5.731778 4.917549 6.823758 6.153489 7.008280 34 H 7.067702 6.470470 8.280217 7.775299 8.595805 35 H 6.224275 4.701999 7.166602 5.886467 7.024703 36 H 7.680924 6.375585 8.741101 7.614191 8.715082 37 H 6.504479 5.571651 7.605647 6.821286 7.746821 38 H 6.955625 5.255091 7.803164 6.327414 7.532571 39 H 8.826263 7.037798 9.711307 8.112407 9.396690 40 H 11.132480 10.224373 12.368122 11.554358 12.564762 41 H 11.230636 9.507902 12.165850 10.588783 11.876854 42 H 9.167933 8.470784 10.274670 9.655966 10.499761 43 H 2.913652 4.308254 4.247043 5.307074 5.284607 44 H 9.651648 8.132951 10.353586 8.948639 10.033841 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327216 3.265169 0.000000 34 H 9.959587 2.608907 1.777350 0.000000 35 H 8.271490 3.056879 4.254519 4.738786 0.000000 36 H 9.999312 2.498745 4.718843 4.533601 1.773681 37 H 9.061993 2.475385 4.855799 4.874972 1.772259 38 H 8.700223 4.038326 2.603664 3.470056 3.477675 39 H 10.548642 4.311487 4.531881 4.585638 3.549693 40 H 13.927003 4.477940 6.132910 4.635487 6.447305 41 H 13.026650 5.789058 6.596796 6.113125 5.568046 42 H 11.771137 4.910180 3.575963 2.545160 6.840906 43 H 6.623867 5.149573 4.681494 5.390042 5.915651 44 H 11.009751 6.969154 4.770591 5.190582 7.126339 45 H 4.580014 6.836083 5.939950 7.091103 6.682235 46 H 4.595034 5.574955 4.423264 5.960450 3.854305 47 H 2.673218 8.949860 7.714400 9.121536 8.182232 48 H 2.673265 8.047490 6.637690 8.294632 6.107554 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814113 0.000000 39 H 3.163255 4.707226 2.416143 0.000000 40 H 4.955257 6.143339 6.051621 4.946092 0.000000 41 H 4.522488 6.287180 4.770828 2.497654 4.292754 42 H 6.428791 7.184713 4.526897 5.369518 4.672754 43 H 6.811774 5.584836 6.680576 8.355620 9.334169 44 H 7.266026 8.341988 3.683772 4.666423 7.111658 45 H 7.984687 6.706371 7.484920 9.329392 11.167909 46 H 5.552175 4.970019 4.337039 6.019839 9.470229 47 H 9.723121 8.513971 8.835248 10.768353 13.269624 48 H 7.863789 7.240293 6.405977 8.085231 11.896540 41 42 43 44 45 41 H 0.000000 42 H 6.244350 0.000000 43 H 10.484361 7.601754 0.000000 44 H 5.792660 4.165204 9.321254 0.000000 45 H 11.664998 9.218132 2.253685 10.135944 0.000000 46 H 8.490695 7.913948 4.778573 7.369975 4.288527 47 H 13.215810 11.090482 4.696744 11.287945 2.452414 48 H 10.533787 10.054073 6.327483 8.902132 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2999475377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3461 3185. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000624 -0.000002956 -0.000002111 2 9 0.000000427 -0.000002143 -0.000000421 3 9 -0.000000141 0.000001303 0.000000392 4 8 -0.000000196 0.000001482 0.000000585 5 7 0.000000080 -0.000000863 0.000002806 6 7 0.000000132 -0.000000348 -0.000001466 7 7 0.000000067 0.000000384 0.000003682 8 7 -0.000000150 -0.000001048 0.000005173 9 7 -0.000000347 0.000002143 -0.000000710 10 6 -0.000000065 0.000000214 0.000000116 11 6 0.000000127 -0.000000498 -0.000001446 12 6 0.000000092 -0.000001081 0.000001384 13 6 -0.000000157 0.000000395 0.000000163 14 6 -0.000000096 0.000000925 -0.000002714 15 6 0.000000181 -0.000000922 -0.000001466 16 6 0.000000008 -0.000000743 -0.000000045 17 6 -0.000000379 0.000001867 0.000000583 18 6 0.000000150 -0.000001132 -0.000001588 19 6 0.000000348 -0.000000467 0.000000174 20 6 -0.000000415 0.000002201 0.000000641 21 6 0.000000194 -0.000001770 0.000003895 22 6 0.000000619 -0.000002601 -0.000001877 23 6 -0.000000408 0.000001027 0.000000110 24 6 0.000000192 -0.000000415 -0.000001351 25 6 -0.000000238 0.000000248 0.000005016 26 6 0.000000395 -0.000001230 -0.000001635 27 6 -0.000000154 0.000001124 -0.000001132 28 6 0.000000148 -0.000000628 -0.000001364 29 6 -0.000000367 0.000001698 -0.000000665 30 6 -0.000000130 0.000000939 -0.000001163 31 6 -0.000000375 0.000001643 -0.000000653 32 1 0.000000319 -0.000001208 -0.000001883 33 1 0.000000180 -0.000001368 0.000001319 34 1 0.000000419 -0.000002275 0.000000940 35 1 -0.000000290 0.000001926 -0.000002275 36 1 -0.000000164 0.000001490 -0.000002581 37 1 -0.000000038 0.000000676 -0.000003791 38 1 -0.000000346 0.000001485 0.000001683 39 1 -0.000000545 0.000002778 0.000000811 40 1 0.000000226 -0.000001384 -0.000000258 41 1 -0.000000692 0.000003327 0.000000843 42 1 0.000000393 -0.000002749 0.000003473 43 1 0.000000768 -0.000003575 -0.000002168 44 1 -0.000000398 0.000001171 0.000005823 45 1 0.000000521 -0.000002391 -0.000002160 46 1 -0.000000265 0.000001672 -0.000000602 47 1 0.000000298 -0.000001217 -0.000001774 48 1 -0.000000549 0.000002894 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001590 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 0.000000072 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= -1.77D-11 DEPred=-1.94D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00190 0.00294 0.00367 0.00585 Eigenvalues --- 0.00733 0.01021 0.01298 0.01537 0.01582 Eigenvalues --- 0.01842 0.01897 0.02068 0.02120 0.02146 Eigenvalues --- 0.02174 0.02187 0.02201 0.02215 0.02223 Eigenvalues --- 0.02234 0.02238 0.02266 0.02274 0.02291 Eigenvalues --- 0.02306 0.02308 0.02320 0.02366 0.02512 Eigenvalues --- 0.02534 0.02919 0.02966 0.03307 0.03931 Eigenvalues --- 0.04945 0.05076 0.05502 0.05603 0.05686 Eigenvalues --- 0.05873 0.05896 0.06724 0.06877 0.07415 Eigenvalues --- 0.07660 0.08330 0.08415 0.09397 0.12559 Eigenvalues --- 0.14605 0.15184 0.15741 0.15991 0.15997 Eigenvalues --- 0.16001 0.16002 0.16010 0.16013 0.16021 Eigenvalues --- 0.16057 0.16098 0.16147 0.16645 0.17379 Eigenvalues --- 0.18132 0.19336 0.20931 0.21960 0.22296 Eigenvalues --- 0.22725 0.23133 0.23402 0.24038 0.24271 Eigenvalues --- 0.24318 0.24645 0.24930 0.24977 0.25031 Eigenvalues --- 0.25316 0.25814 0.26311 0.26961 0.27567 Eigenvalues --- 0.28616 0.29582 0.30006 0.31476 0.31925 Eigenvalues --- 0.32180 0.33167 0.33566 0.34573 0.34696 Eigenvalues --- 0.34786 0.34807 0.35013 0.35141 0.35417 Eigenvalues --- 0.35516 0.35565 0.35614 0.35636 0.35670 Eigenvalues --- 0.35703 0.35761 0.35809 0.36220 0.36228 Eigenvalues --- 0.36316 0.40573 0.42279 0.42880 0.43228 Eigenvalues --- 0.43360 0.44858 0.45279 0.46260 0.46548 Eigenvalues --- 0.46932 0.47224 0.47746 0.48065 0.48261 Eigenvalues --- 0.48621 0.49474 0.50125 0.51277 0.52899 Eigenvalues --- 0.53350 0.54224 0.55469 0.56473 0.61994 Eigenvalues --- 0.64015 0.65731 1.30263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.08823129D-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: 0.65964 0.34036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 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0.00000 0.00000 0.00265 D79 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 -0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D86 -3.13376 -0.00000 -0.00000 0.00000 -0.00000 -3.13376 D87 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D88 0.00281 0.00000 0.00000 -0.00000 0.00000 0.00281 D89 -3.03198 -0.00000 -0.00000 0.00000 0.00000 -3.03198 D90 0.11030 -0.00000 -0.00000 0.00000 0.00000 0.11030 D91 0.11483 -0.00000 -0.00000 0.00000 0.00000 0.11483 D92 -3.02608 -0.00000 -0.00000 0.00000 0.00000 -3.02608 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 0.00000 0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 0.00000 0.00000 0.01306 D103 0.00507 -0.00000 -0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 -0.00000 0.00000 0.00000 -3.12922 D105 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.283578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742102 2.564966 2 9 0 -3.544094 -1.096282 1.742080 3 9 0 -7.012067 -1.095450 -1.396287 4 8 0 -0.865229 0.259245 -1.277716 5 7 0 -2.115856 2.041385 0.697988 6 7 0 1.541439 -1.027597 0.241463 7 7 0 -1.825183 2.732961 -0.428578 8 7 0 -3.466568 3.760626 0.715299 9 7 0 8.631446 0.989124 -1.646299 10 6 0 -1.554560 -0.222018 -0.147395 11 6 0 -0.891112 -1.573632 0.259100 12 6 0 -1.418853 0.803655 1.001163 13 6 0 -3.034121 -0.459190 -0.479887 14 6 0 -0.807404 -2.533740 -0.931421 15 6 0 0.474802 -1.398874 0.874069 16 6 0 -3.958745 -0.882432 0.470418 17 6 0 -3.520397 -0.262435 -1.771216 18 6 0 2.647327 -0.984047 1.066493 19 6 0 -5.295155 -1.103941 0.198082 20 6 0 -4.854916 -0.471525 -2.097400 21 6 0 -3.096826 2.668748 1.361287 22 6 0 2.403785 -1.338327 2.362194 23 6 0 -5.719129 -0.888638 -1.101613 24 6 0 3.943459 -0.568813 0.499216 25 6 0 -2.662879 3.751169 -0.373908 26 6 0 5.124098 -0.627981 1.248133 27 6 0 4.002199 -0.102704 -0.818164 28 6 0 6.330493 -0.227928 0.702064 29 6 0 5.204139 0.298988 -1.375110 30 6 0 6.375545 0.238918 -0.615449 31 6 0 7.623693 0.653864 -1.186126 32 1 0 -1.536253 -2.013689 1.023202 33 1 0 -0.361579 1.030405 1.145481 34 1 0 -1.832992 0.414655 1.929550 35 1 0 -0.149588 -2.126568 -1.698732 36 1 0 -1.795160 -2.698609 -1.365851 37 1 0 -0.410401 -3.497930 -0.606833 38 1 0 -1.056847 1.213241 -1.356960 39 1 0 -2.821390 0.056132 -2.533929 40 1 0 -5.975931 -1.431690 0.973075 41 1 0 -5.224419 -0.316822 -3.103693 42 1 0 -3.499210 2.303516 2.295288 43 1 0 3.089962 -1.379108 3.194275 44 1 0 -2.689053 4.508808 -1.144080 45 1 0 5.108173 -0.996004 2.267369 46 1 0 3.089230 -0.058852 -1.398293 47 1 0 7.239673 -0.278157 1.289750 48 1 0 5.240037 0.660461 -2.396286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417737 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623217 4.258279 6.295465 0.000000 5 N 5.099227 3.602075 6.180502 2.939983 0.000000 6 N 2.557090 5.302756 8.709150 3.123446 4.796131 7 N 5.967313 4.725411 6.518969 2.786004 1.353484 8 N 7.173839 4.964861 6.372663 4.795701 2.186438 9 N 9.345741 12.809129 15.783771 9.531810 11.050223 10 C 3.869031 2.879704 5.666303 1.408693 2.480467 11 C 2.834101 3.076590 6.358857 2.392052 3.842001 12 C 3.690753 2.945397 6.374826 2.407524 1.452483 13 C 5.022104 2.367086 4.131424 2.420077 2.912641 14 C 3.907779 4.086975 6.386127 2.814964 5.029790 15 C 1.746878 4.122684 7.829418 3.029062 4.310208 16 C 5.223000 1.354544 3.585071 3.732190 3.463631 17 C 6.261885 3.610971 3.609189 2.750565 3.657498 18 C 2.535244 6.229182 9.969031 4.402174 5.654816 19 C 6.521447 2.334567 2.343047 4.864206 4.500103 20 C 7.398975 4.104898 2.352476 4.138057 4.650953 21 C 5.973878 3.810577 6.091183 4.213083 1.340094 22 C 1.716314 5.985014 10.141175 5.146613 5.883807 23 C 7.483056 3.586151 1.342122 4.990891 4.980681 24 C 3.981809 7.608310 11.130760 5.192941 6.600601 25 C 7.102618 5.362064 6.591693 4.030130 2.090827 26 C 4.703768 8.694874 12.429722 6.560421 7.735962 27 C 4.972216 8.030479 11.074016 4.902453 6.657810 28 C 6.076777 9.967103 13.534385 7.478989 8.745891 29 C 6.288666 9.391232 12.295552 6.070280 7.804871 30 C 6.760814 10.282993 13.476587 7.271026 8.779402 31 C 8.190624 11.677194 14.741429 8.498582 10.016681 32 H 2.769236 2.321604 6.056536 3.303139 4.109176 33 H 3.306498 3.873904 7.430265 2.592342 2.073600 34 H 3.423001 2.290403 6.337541 3.353696 2.059856 35 H 4.374086 4.941998 6.946099 2.526163 5.194450 36 H 4.778489 3.909662 5.457762 3.101845 5.179752 37 H 3.805938 4.594055 7.069451 3.843607 5.940972 38 H 5.231928 4.596122 6.387194 0.976271 2.455633 39 H 6.478658 4.487161 4.492454 2.333644 3.858018 40 H 6.916783 2.572489 2.607779 5.834775 5.199818 41 H 8.356738 5.187732 2.591753 4.761154 5.447668 42 H 5.871852 3.444805 6.125428 4.887050 2.129260 43 H 2.452044 6.797026 11.099762 6.190835 6.710571 44 H 8.040169 6.362236 7.082356 4.626336 3.132084 45 H 4.433534 8.668778 12.662246 7.058669 7.992201 46 H 4.901229 7.412097 10.154345 3.969064 5.991519 47 H 6.775763 10.824212 14.525662 8.518809 9.656934 48 H 7.110880 9.867785 12.417619 6.219843 8.098805 6 7 8 9 10 6 N 0.000000 7 N 5.091650 0.000000 8 N 6.944907 2.249154 0.000000 9 N 7.609139 10.670750 12.634093 0.000000 10 C 3.222636 2.980637 4.501274 10.366692 0.000000 11 C 2.493144 4.460060 5.940993 10.043772 1.559572 12 C 3.562858 2.435465 3.608121 10.394804 1.545835 13 C 4.666818 3.413794 4.407076 11.812857 1.534895 14 C 3.026745 5.387658 7.028647 10.100173 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506862 4.293174 4.675488 12.903338 2.568647 17 C 5.500775 3.694431 4.729764 12.216762 2.550087 18 C 1.380420 6.004559 7.746933 6.860199 4.439602 19 C 6.837158 5.211067 5.222572 14.203270 3.858652 20 C 6.833217 4.715186 5.267816 13.572728 3.841501 21 C 6.035766 2.196547 1.321441 12.223709 3.607108 22 C 2.310345 6.499843 7.948121 7.763298 4.817954 23 C 7.385053 5.360202 5.476391 14.483151 4.324182 24 C 2.458987 6.711166 8.584825 5.385873 5.546763 25 C 6.394652 1.319648 1.353654 11.696565 4.131088 26 C 3.742796 7.899355 9.661435 4.826412 6.834967 27 C 2.834357 6.492392 8.547474 4.827817 5.598370 28 C 4.877157 8.749873 10.577861 3.505767 7.930680 29 C 4.217643 7.498768 9.567336 3.506602 6.889031 30 C 5.070201 8.573629 10.537576 2.591244 7.957268 31 C 6.469863 9.704524 11.673100 1.157465 9.278279 32 H 3.325009 4.972105 6.096198 10.932759 2.140261 33 H 2.945183 2.741988 4.156936 9.416487 2.159467 34 H 4.039371 3.306868 3.916439 11.073445 2.190109 35 H 2.798512 5.294896 7.175580 9.317556 2.829824 36 H 4.063082 5.511927 6.989028 11.063098 2.770565 37 H 3.260649 6.391978 7.985914 10.147371 3.500255 38 H 3.785155 1.939531 4.073105 9.695203 1.941838 39 H 5.283138 3.548287 4.969609 11.525008 2.716205 40 H 7.563690 6.044638 5.772650 15.036520 4.718822 41 H 7.581036 5.292657 5.856648 13.993373 4.713444 42 H 6.381430 3.225870 2.149558 12.822501 4.015804 43 H 3.352698 7.361578 8.691965 7.729665 5.837568 44 H 7.104124 2.100440 2.149791 11.865669 4.966001 45 H 4.102059 8.321342 9.927771 5.627698 7.128966 46 H 2.454164 5.734633 7.876177 5.645876 4.812084 47 H 5.842126 9.705210 11.457109 3.487609 8.911065 48 H 4.846327 7.621316 9.751818 3.488861 7.211299 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488326 0.000000 16 C 3.151633 3.094452 1.391813 3.823993 4.481739 17 C 3.571353 3.638560 1.393810 3.636538 4.924493 18 C 3.676961 4.442292 5.911482 4.281165 2.220129 19 C 4.429439 4.394267 2.446961 4.843553 5.816902 20 C 4.741253 4.799345 2.435528 4.689839 6.172155 21 C 4.906911 2.534533 3.630130 6.128934 5.435021 22 C 3.915957 4.588360 6.198478 4.752752 2.437039 23 C 5.062658 5.077194 2.789307 5.182699 6.521383 24 C 4.943722 5.557878 7.046792 5.336511 3.586237 25 C 5.647421 3.482278 4.228022 6.576753 6.158363 26 C 6.168889 6.702297 8.340929 6.600386 4.727595 27 C 5.221937 5.789581 7.053462 5.390273 4.121437 28 C 7.359261 7.823426 9.441743 7.676889 5.974096 29 C 6.582510 7.054459 8.321370 6.660320 5.505286 30 C 7.540191 7.980288 9.436501 7.705986 6.302365 31 C 8.919210 9.304531 10.739025 9.017155 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149146 2.583524 34 H 2.762396 1.088455 2.830495 4.234386 3.119109 35 H 2.165341 4.181707 3.547713 1.089622 2.745671 36 H 2.173326 4.243845 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717111 38 H 3.225799 2.420652 2.734208 3.779308 3.761194 39 H 3.766048 3.875923 2.128356 3.651247 4.959473 40 H 5.136662 5.075876 3.422148 5.617410 6.451576 41 H 5.627211 5.708559 3.420823 5.398473 7.033815 42 H 5.097109 2.872669 3.943406 6.407536 5.614296 43 H 4.949953 5.468418 7.200702 5.791719 3.496113 44 H 6.495967 4.465831 5.024065 7.292689 6.998830 45 H 6.352812 6.887969 8.610026 6.898619 4.855072 46 H 4.569970 5.179200 6.204770 4.639698 3.714098 47 H 8.297599 8.730616 10.426660 8.647352 6.869664 48 H 7.045086 7.476896 8.566674 6.994304 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827454 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158220 2.421363 0.000000 21 C 3.761307 4.310895 6.813597 4.518725 4.991464 22 C 6.653454 7.303324 1.365162 8.000750 8.563181 23 C 2.360142 2.382210 8.643342 1.383949 1.382910 24 C 7.908477 7.807552 1.474510 9.258997 9.174055 25 C 4.884917 4.335530 7.259154 5.552310 5.060296 26 C 9.119629 9.163917 2.508819 10.482842 10.526053 27 C 8.102164 7.584410 2.482817 9.406170 8.956616 28 C 10.312637 10.156689 3.777597 11.669494 11.532984 29 C 9.421263 8.751550 3.760970 10.708797 10.114346 30 C 10.451512 9.975811 4.268980 11.775837 11.350074 31 C 11.800730 11.196993 5.702742 13.111161 12.562349 32 H 2.730161 3.848700 4.308640 3.954467 4.809361 33 H 4.129681 4.489620 3.621846 5.458313 5.741268 34 H 2.886231 4.123282 4.772263 4.158207 5.112110 35 H 4.556618 3.852609 4.095675 5.578577 5.003820 36 H 3.369197 3.012592 5.347121 4.151966 3.854501 37 H 4.537847 4.636409 4.297595 5.499082 5.579842 38 H 4.018976 2.901431 4.941872 5.074519 4.220429 39 H 3.346728 1.082510 6.629621 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700215 4.808431 7.077988 4.385711 5.369777 43 H 7.573002 8.342655 2.208949 8.908596 9.588880 44 H 5.769246 4.883563 7.970887 6.332150 5.513937 45 H 9.243968 9.555130 2.738250 10.607678 10.889878 46 H 7.337869 6.623268 2.669538 8.598752 7.985519 47 H 11.244600 11.186995 4.651642 12.609345 12.561420 48 H 9.757874 8.831061 4.627893 10.992458 10.162618 21 22 23 24 25 21 C 0.000000 22 C 6.878603 0.000000 23 C 5.059382 8.842053 0.000000 24 C 7.796831 2.536421 9.799517 0.000000 25 C 2.090657 7.685070 5.603394 7.941554 0.000000 26 C 8.858037 3.024206 11.097965 1.399388 9.079922 27 C 7.926355 3.767807 9.757165 1.398642 7.711872 28 C 9.884313 4.405458 12.201770 2.419770 9.893011 29 C 9.055918 4.948760 10.991044 2.419813 8.649273 30 C 9.976842 5.208545 12.156845 2.794629 9.699864 31 C 11.201722 6.618673 13.431952 4.228409 10.773419 32 H 4.947211 4.215794 4.824627 5.691175 6.037780 33 H 3.195671 3.839078 6.118456 4.637726 3.873897 34 H 2.645965 4.605476 5.097900 6.031621 4.138473 35 H 6.406636 4.861292 5.736620 4.900062 6.528367 36 H 6.159557 5.777528 4.329359 6.398925 6.583049 37 H 7.008444 4.625867 5.935976 5.362757 7.594561 38 H 3.697145 5.684943 5.120544 5.623536 3.160191 39 H 4.698333 7.295135 3.367642 7.440007 4.283003 40 H 5.025290 8.494587 2.159903 9.968119 6.297039 41 H 5.777225 9.439751 2.140102 9.853651 5.528270 42 H 1.080585 6.936342 5.163025 8.177375 3.149564 43 H 7.617173 1.079287 9.813017 2.940812 8.493930 44 H 3.135119 8.509991 6.189959 8.513100 1.080679 45 H 9.031799 2.727617 11.339843 2.159958 9.481627 46 H 7.302216 4.030899 8.852330 2.142500 6.975125 47 H 10.748608 5.065561 13.191734 3.402125 10.819600 48 H 9.362470 5.889194 11.143572 3.402376 8.723449 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073276 7.518861 8.387847 33 H 5.731791 4.917560 6.823771 6.153500 7.008293 34 H 7.067710 6.470476 8.280226 7.775306 8.595813 35 H 6.224271 4.701996 7.166597 5.886464 7.024699 36 H 7.680921 6.375583 8.741097 7.614189 8.715078 37 H 6.504474 5.571648 7.605641 6.821283 7.746816 38 H 6.955623 5.255089 7.803162 6.327412 7.532569 39 H 8.826255 7.037787 9.711298 8.112395 9.396680 40 H 11.132486 10.224374 12.368127 11.554358 12.564765 41 H 11.230629 9.507890 12.165841 10.588770 11.876842 42 H 9.167968 8.470810 10.274709 9.655995 10.499797 43 H 2.913652 4.308254 4.247043 5.307074 5.284606 44 H 9.651664 8.132965 10.353605 8.948656 10.033861 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327228 3.265168 0.000000 34 H 9.959596 2.608903 1.777350 0.000000 35 H 8.271485 3.056879 4.254524 4.738787 0.000000 36 H 9.999308 2.498745 4.718845 4.533599 1.773682 37 H 9.061988 2.475385 4.855802 4.874970 1.772259 38 H 8.700222 4.038326 2.603659 3.470056 3.477679 39 H 10.548630 4.311487 4.531880 4.585643 3.549684 40 H 13.927004 4.477943 6.132910 4.635491 6.447300 41 H 13.026637 5.789058 6.596796 6.113131 5.568034 42 H 11.771175 4.910159 3.575975 2.545160 6.840892 43 H 6.623866 5.149574 4.681500 5.390046 5.915649 44 H 11.009772 6.969149 4.770589 5.190582 7.126341 45 H 4.580014 6.836084 5.939962 7.091111 6.682230 46 H 4.595034 5.574955 4.423273 5.960455 3.854304 47 H 2.673218 8.949860 7.714413 9.121545 8.182227 48 H 2.673265 8.047490 6.637701 8.294638 6.107551 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814116 0.000000 39 H 3.163251 4.707221 2.416148 0.000000 40 H 4.955251 6.143337 6.051620 4.946092 0.000000 41 H 4.522480 6.287172 4.770831 2.497654 4.292754 42 H 6.428763 7.184694 4.526892 5.369499 4.672704 43 H 6.811773 5.584834 6.680571 8.355616 9.334180 44 H 7.266023 8.341987 3.683772 4.666425 7.111640 45 H 7.984683 6.706365 7.484918 9.329385 11.167918 46 H 5.552174 4.970018 4.337036 6.019827 9.470228 47 H 9.723117 8.513965 8.835246 10.768345 13.269631 48 H 7.863787 7.240290 6.405975 8.085219 11.896539 41 42 43 44 45 41 H 0.000000 42 H 6.244319 0.000000 43 H 10.484359 7.601781 0.000000 44 H 5.792656 4.165204 9.321261 0.000000 45 H 11.664993 9.218169 2.253686 10.135960 0.000000 46 H 8.490683 7.913966 4.778572 7.369986 4.288527 47 H 13.215802 11.090525 4.696745 11.287965 2.452414 48 H 10.533772 10.054100 6.327483 8.902149 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3002891280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000550 -0.000002941 -0.000002137 2 9 0.000000433 -0.000002163 -0.000000406 3 9 -0.000000218 0.000001317 0.000000386 4 8 -0.000000228 0.000001371 0.000000534 5 7 0.000000012 -0.000001120 0.000002950 6 7 0.000000187 -0.000000210 -0.000001346 7 7 -0.000000299 0.000000393 0.000003224 8 7 0.000000389 -0.000000994 0.000005145 9 7 -0.000000354 0.000002192 -0.000000688 10 6 0.000000081 0.000000080 0.000000192 11 6 0.000000105 -0.000000372 -0.000001485 12 6 0.000000229 -0.000001310 0.000001321 13 6 -0.000000083 0.000000445 0.000000127 14 6 -0.000000085 0.000000942 -0.000002696 15 6 0.000000255 -0.000001036 -0.000001505 16 6 0.000000012 -0.000000789 0.000000142 17 6 -0.000000450 0.000001906 0.000000485 18 6 0.000000141 -0.000001144 -0.000001675 19 6 0.000000123 -0.000000456 -0.000000018 20 6 -0.000000499 0.000002191 0.000000677 21 6 0.000000095 -0.000001451 0.000003940 22 6 0.000000637 -0.000002614 -0.000001908 23 6 -0.000000176 0.000001052 0.000000207 24 6 0.000000162 -0.000000449 -0.000001373 25 6 -0.000000428 0.000000397 0.000005150 26 6 0.000000345 -0.000001201 -0.000001719 27 6 -0.000000177 0.000001060 -0.000001001 28 6 0.000000105 -0.000000589 -0.000001472 29 6 -0.000000269 0.000001708 -0.000000608 30 6 -0.000000083 0.000000979 -0.000001153 31 6 -0.000000421 0.000001577 -0.000000651 32 1 0.000000313 -0.000001238 -0.000001865 33 1 0.000000212 -0.000001319 0.000001375 34 1 0.000000353 -0.000002342 0.000000984 35 1 -0.000000291 0.000001929 -0.000002278 36 1 -0.000000189 0.000001479 -0.000002594 37 1 -0.000000020 0.000000666 -0.000003803 38 1 -0.000000364 0.000001544 0.000001727 39 1 -0.000000512 0.000002775 0.000000796 40 1 0.000000267 -0.000001377 -0.000000248 41 1 -0.000000662 0.000003338 0.000000873 42 1 0.000000437 -0.000002758 0.000003531 43 1 0.000000766 -0.000003564 -0.000002153 44 1 -0.000000395 0.000001138 0.000005835 45 1 0.000000526 -0.000002412 -0.000002132 46 1 -0.000000276 0.000001674 -0.000000620 47 1 0.000000293 -0.000001212 -0.000001768 48 1 -0.000000553 0.000002906 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000097 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= -5.91D-12 DEPred=-1.28D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00143 0.00278 0.00341 0.00382 0.00578 Eigenvalues --- 0.00813 0.01016 0.01281 0.01528 0.01584 Eigenvalues --- 0.01851 0.01935 0.02062 0.02120 0.02147 Eigenvalues --- 0.02174 0.02185 0.02201 0.02216 0.02223 Eigenvalues --- 0.02234 0.02238 0.02266 0.02273 0.02291 Eigenvalues --- 0.02305 0.02308 0.02318 0.02369 0.02509 Eigenvalues --- 0.02537 0.02926 0.02974 0.03499 0.03931 Eigenvalues --- 0.04924 0.05109 0.05503 0.05585 0.05676 Eigenvalues --- 0.05791 0.05896 0.06675 0.06749 0.07429 Eigenvalues --- 0.07721 0.08283 0.08361 0.09420 0.12452 Eigenvalues --- 0.14490 0.14839 0.15478 0.15970 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16013 0.16019 Eigenvalues --- 0.16034 0.16099 0.16126 0.16639 0.17228 Eigenvalues --- 0.18102 0.19278 0.20570 0.21953 0.22367 Eigenvalues --- 0.22719 0.23092 0.23565 0.23959 0.24280 Eigenvalues --- 0.24517 0.24648 0.24922 0.25009 0.25057 Eigenvalues --- 0.25225 0.25848 0.26321 0.26850 0.27541 Eigenvalues --- 0.28352 0.29616 0.30023 0.31304 0.31537 Eigenvalues --- 0.32415 0.32519 0.33893 0.34572 0.34702 Eigenvalues --- 0.34766 0.34835 0.34968 0.35109 0.35364 Eigenvalues --- 0.35513 0.35534 0.35590 0.35628 0.35662 Eigenvalues --- 0.35696 0.35742 0.35806 0.36132 0.36219 Eigenvalues --- 0.36363 0.40580 0.42279 0.42720 0.42877 Eigenvalues --- 0.43346 0.44356 0.45610 0.46208 0.46563 Eigenvalues --- 0.46951 0.47249 0.47707 0.48028 0.48172 Eigenvalues --- 0.48524 0.49615 0.49886 0.51273 0.52544 Eigenvalues --- 0.53010 0.54385 0.55379 0.56493 0.61805 Eigenvalues --- 0.64071 0.66012 1.29723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.71991278D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22615 0.44935 0.32450 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 -0.00000 0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 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3.14042 D116 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 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 0.000012 0.000004 NO Predicted change in Energy=-2.440681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742117 2.564959 2 9 0 -3.544089 -1.096284 1.742081 3 9 0 -7.012075 -1.095445 -1.396271 4 8 0 -0.865233 0.259236 -1.277726 5 7 0 -2.115848 2.041383 0.697980 6 7 0 1.541437 -1.027599 0.241460 7 7 0 -1.825182 2.732952 -0.428593 8 7 0 -3.466540 3.760639 0.715303 9 7 0 8.631442 0.989144 -1.646285 10 6 0 -1.554561 -0.222023 -0.147401 11 6 0 -0.891113 -1.573638 0.259094 12 6 0 -1.418848 0.803650 1.001155 13 6 0 -3.034124 -0.459193 -0.479888 14 6 0 -0.807405 -2.533745 -0.931429 15 6 0 0.474800 -1.398881 0.874064 16 6 0 -3.958745 -0.882433 0.470422 17 6 0 -3.520404 -0.262437 -1.771215 18 6 0 2.647323 -0.984052 1.066491 19 6 0 -5.295156 -1.103939 0.198091 20 6 0 -4.854926 -0.471524 -2.097394 21 6 0 -3.096801 2.668759 1.361290 22 6 0 2.403782 -1.338338 2.362191 23 6 0 -5.719135 -0.888636 -1.101602 24 6 0 3.943455 -0.568813 0.499218 25 6 0 -2.662866 3.751170 -0.373915 26 6 0 5.124093 -0.627974 1.248139 27 6 0 4.002198 -0.102704 -0.818163 28 6 0 6.330488 -0.227916 0.702073 29 6 0 5.204138 0.298992 -1.375105 30 6 0 6.375542 0.238928 -0.615441 31 6 0 7.623689 0.653880 -1.186114 32 1 0 -1.536256 -2.013695 1.023195 33 1 0 -0.361573 1.030398 1.145471 34 1 0 -1.832988 0.414653 1.929543 35 1 0 -0.149586 -2.126575 -1.698737 36 1 0 -1.795160 -2.698611 -1.365862 37 1 0 -0.410406 -3.497937 -0.606840 38 1 0 -1.056850 1.213232 -1.356971 39 1 0 -2.821400 0.056128 -2.533931 40 1 0 -5.975930 -1.431687 0.973086 41 1 0 -5.224433 -0.316821 -3.103685 42 1 0 -3.499177 2.303536 2.295298 43 1 0 3.089958 -1.379123 3.194272 44 1 0 -2.689042 4.508806 -1.144090 45 1 0 5.108166 -0.995995 2.267376 46 1 0 3.089230 -0.058857 -1.398294 47 1 0 7.239666 -0.278140 1.289762 48 1 0 5.240037 0.660464 -2.396282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623223 4.258279 6.295465 0.000000 5 N 5.099231 3.602079 6.180503 2.939983 0.000000 6 N 2.557090 5.302750 8.709152 3.123448 4.796123 7 N 5.967320 4.725412 6.518963 2.786001 1.353484 8 N 7.173839 4.964875 6.372685 4.795705 2.186438 9 N 9.345740 12.809121 15.783777 9.531811 11.050204 10 C 3.869033 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076589 6.358857 2.392052 3.842002 12 C 3.690757 2.945398 6.374825 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912643 14 C 3.907777 4.086978 6.386134 2.814962 5.029791 15 C 1.746877 4.122679 7.829418 3.029066 4.310206 16 C 5.222995 1.354544 3.585071 3.732191 3.463634 17 C 6.261886 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229174 9.969031 4.402178 5.654808 19 C 6.521441 2.334567 2.343047 4.864206 4.500105 20 C 7.398974 4.104898 2.352476 4.138057 4.650954 21 C 5.973877 3.810593 6.091202 4.213088 1.340094 22 C 1.716314 5.985005 10.141172 5.146619 5.883805 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981809 7.608302 11.130762 5.192945 6.600589 25 C 7.102622 5.362071 6.591700 4.030132 2.090827 26 C 4.703768 8.694864 12.429722 6.560423 7.735947 27 C 4.972216 8.030473 11.074021 4.902456 6.657799 28 C 6.076777 9.967093 13.534387 7.478992 8.745875 29 C 6.288666 9.391226 12.295558 6.070282 7.804857 30 C 6.760814 10.282985 13.476592 7.271028 8.779386 31 C 8.190624 11.677186 14.741434 8.498584 10.016664 32 H 2.769234 2.321602 6.056533 3.303139 4.109179 33 H 3.306502 3.873903 7.430265 2.592344 2.073600 34 H 3.423004 2.290401 6.337537 3.353696 2.059856 35 H 4.374082 4.942001 6.946111 2.526162 5.194450 36 H 4.778488 3.909669 5.457771 3.101837 5.179752 37 H 3.805935 4.594054 7.069455 3.843606 5.940973 38 H 5.231935 4.596123 6.387193 0.976271 2.455633 39 H 6.478660 4.487161 4.492455 2.333644 3.858016 40 H 6.916776 2.572489 2.607778 5.834775 5.199821 41 H 8.356737 5.187733 2.591753 4.761155 5.447668 42 H 5.871849 3.444828 6.125455 4.887057 2.129260 43 H 2.452045 6.797016 11.099758 6.190841 6.710570 44 H 8.040174 6.362242 7.082361 4.626336 3.132084 45 H 4.433534 8.668767 12.662245 7.058672 7.992186 46 H 4.901229 7.412093 10.154352 3.969067 5.991511 47 H 6.775763 10.824201 14.525662 8.518811 9.656916 48 H 7.110880 9.867780 12.417628 6.219845 8.098792 6 7 8 9 10 6 N 0.000000 7 N 5.091644 0.000000 8 N 6.944897 2.249154 0.000000 9 N 7.609139 10.670737 12.634059 0.000000 10 C 3.222634 2.980635 4.501280 10.366688 0.000000 11 C 2.493145 4.460058 5.940998 10.043773 1.559572 12 C 3.562850 2.435465 3.608121 10.394790 1.545835 13 C 4.666818 3.413790 4.407090 11.812857 1.534896 14 C 3.026748 5.387654 7.028655 10.100178 2.552841 15 C 1.294509 4.904985 6.494614 8.864854 2.558650 16 C 5.506859 4.293173 4.675506 12.903335 2.568647 17 C 5.500779 3.694424 4.729779 12.216768 2.550087 18 C 1.380419 6.004557 7.746919 6.860199 4.439601 19 C 6.837157 5.211064 5.222592 14.203269 3.858652 20 C 6.833221 4.715179 5.267835 13.572736 3.841501 21 C 6.035755 2.196547 1.321441 12.223678 3.607115 22 C 2.310345 6.499847 7.948112 7.763298 4.817955 23 C 7.385055 5.360197 5.476412 14.483155 4.324182 24 C 2.458987 6.711159 8.584805 5.385873 5.546762 25 C 6.394645 1.319648 1.353654 11.696542 4.131091 26 C 3.742796 7.899346 9.661408 4.826413 6.834965 27 C 2.834356 6.492386 8.547455 4.827817 5.598368 28 C 4.877158 8.749863 10.577831 3.505768 7.930677 29 C 4.217643 7.498759 9.567312 3.506602 6.889029 30 C 5.070201 8.573619 10.537547 2.591244 7.957265 31 C 6.469863 9.704512 11.673068 1.157465 9.278276 32 H 3.325009 4.972105 6.096206 10.932760 2.140261 33 H 2.945171 2.741992 4.156932 9.416470 2.159467 34 H 4.039363 3.306868 3.916439 11.073431 2.190108 35 H 2.798512 5.294893 7.175588 9.317559 2.829826 36 H 4.063083 5.511919 6.989039 11.063101 2.770563 37 H 3.260655 6.391975 7.985922 10.147382 3.500255 38 H 3.785156 1.939528 4.073108 9.695200 1.941838 39 H 5.283143 3.548279 4.969621 11.525016 2.716205 40 H 7.563688 6.044637 5.772671 15.036517 4.718822 41 H 7.581042 5.292650 5.856666 13.993385 4.713444 42 H 6.381418 3.225870 2.149558 12.822465 4.015814 43 H 3.352698 7.361583 8.691956 7.729665 5.837569 44 H 7.104118 2.100440 2.149791 11.865647 4.966003 45 H 4.102059 8.321335 9.927743 5.627698 7.128963 46 H 2.454163 5.734629 7.876164 5.645876 4.812084 47 H 5.842126 9.705199 11.457076 3.487609 8.911061 48 H 4.846327 7.621307 9.751796 3.488861 7.211297 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531717 3.904734 3.076676 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151633 3.094452 1.391814 3.823998 4.481737 17 C 3.571354 3.638559 1.393810 3.636543 4.924496 18 C 3.676960 4.442285 5.911481 4.281166 2.220129 19 C 4.429439 4.394266 2.446961 4.843559 5.816900 20 C 4.741255 4.799344 2.435528 4.689845 6.172157 21 C 4.906917 2.534533 3.630145 6.128943 5.435018 22 C 3.915957 4.588358 6.198478 4.752752 2.437039 23 C 5.062659 5.077193 2.789307 5.182705 6.521383 24 C 4.943722 5.557868 7.046792 5.336515 3.586237 25 C 5.647423 3.482279 4.228028 6.576755 6.158362 26 C 6.168889 6.702285 8.340927 6.600390 4.727595 27 C 5.221937 5.789571 7.053463 5.390276 4.121437 28 C 7.359261 7.823413 9.441741 7.676894 5.974096 29 C 6.582510 7.054448 8.321372 6.660323 5.505287 30 C 7.540191 7.980276 9.436501 7.705991 6.302365 31 C 8.919211 9.304518 10.739026 9.017160 7.717822 32 H 1.092570 2.819877 2.630465 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149144 2.583520 34 H 2.762395 1.088455 2.830493 4.234386 3.119106 35 H 2.165341 4.181705 3.547720 1.089622 2.745669 36 H 2.173326 4.243844 2.708316 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420652 2.734208 3.779305 3.761197 39 H 3.766049 3.875922 2.128356 3.651250 4.959477 40 H 5.136662 5.075876 3.422148 5.617415 6.451573 41 H 5.627213 5.708558 3.420823 5.398480 7.033818 42 H 5.097117 2.872670 3.943425 6.407549 5.614293 43 H 4.949953 5.468418 7.200702 5.791718 3.496113 44 H 6.495968 4.465831 5.024068 7.292689 6.998829 45 H 6.352813 6.887957 8.610024 6.898624 4.855072 46 H 4.569970 5.179193 6.204773 4.639698 3.714098 47 H 8.297600 8.730603 10.426658 8.647358 6.869664 48 H 7.045086 7.476886 8.566676 6.994307 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633684 6.827457 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761325 4.310909 6.813582 4.518745 4.991481 22 C 6.653449 7.303327 1.365162 8.000745 8.563182 23 C 2.360142 2.382209 8.643342 1.383949 1.382910 24 C 7.908474 7.807556 1.474510 9.258995 9.174060 25 C 4.884924 4.335534 7.259146 5.552317 5.060302 26 C 9.119624 9.163921 2.508819 10.482838 10.526057 27 C 8.102163 7.584416 2.482817 9.406170 8.956623 28 C 10.312632 10.156693 3.777598 11.669491 11.532989 29 C 9.421261 8.751557 3.760970 10.708797 10.114354 30 C 10.451509 9.975817 4.268980 11.775836 11.350080 31 C 11.800727 11.196999 5.702742 13.111160 12.562356 32 H 2.730159 3.848698 4.308640 3.954464 4.809359 33 H 4.129681 4.489620 3.621837 5.458312 5.741268 34 H 2.886228 4.123279 4.772255 4.158204 5.112107 35 H 4.556625 3.852619 4.095675 5.578587 5.003833 36 H 3.369204 3.012594 5.347122 4.151975 3.854506 37 H 4.537848 4.636412 4.297600 5.499084 5.579846 38 H 4.018977 2.901430 4.941875 5.074519 4.220428 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700240 4.808450 7.077970 4.385739 5.369800 43 H 7.572997 8.342657 2.208949 8.908590 9.588881 44 H 5.769251 4.883565 7.970882 6.332155 5.513940 45 H 9.243962 9.555132 2.738250 10.607672 10.889880 46 H 7.337869 6.623276 2.669538 8.598754 7.985527 47 H 11.244594 11.186998 4.651642 12.609340 12.561424 48 H 9.757875 8.831069 4.627893 10.992460 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059401 8.842051 0.000000 24 C 7.796810 2.536421 9.799519 0.000000 25 C 2.090657 7.685068 5.603401 7.941542 0.000000 26 C 8.858010 3.024206 11.097965 1.399388 9.079906 27 C 7.926337 3.767808 9.757169 1.398642 7.711860 28 C 9.884284 4.405457 12.201771 2.419770 9.892992 29 C 9.055896 4.948760 10.991049 2.419813 8.649258 30 C 9.976814 5.208545 12.156848 2.794629 9.699845 31 C 11.201693 6.618673 13.431956 4.228409 10.773397 32 H 4.947220 4.215793 4.824625 5.691175 6.037784 33 H 3.195666 3.839076 6.118456 4.637713 3.873898 34 H 2.645965 4.605472 5.097896 6.031611 4.138473 35 H 6.406643 4.861290 5.736631 4.900063 6.528370 36 H 6.159569 5.777528 4.329367 6.398928 6.583050 37 H 7.008452 4.625869 5.935979 5.362765 7.594562 38 H 3.697148 5.684949 5.120543 5.623538 3.160192 39 H 4.698344 7.295139 3.367642 7.440014 4.283006 40 H 5.025310 8.494580 2.159903 9.968115 6.297048 41 H 5.777240 9.439754 2.140102 9.853658 5.528274 42 H 1.080585 6.936327 5.163052 8.177351 3.149564 43 H 7.617162 1.079287 9.813014 2.940812 8.493929 44 H 3.135119 8.509991 6.189963 8.513090 1.080679 45 H 9.031772 2.727616 11.339841 2.159958 9.481610 46 H 7.302204 4.030900 8.852336 2.142500 6.975118 47 H 10.748576 5.065560 13.191734 3.402125 10.819579 48 H 9.362450 5.889195 11.143579 3.402376 8.723434 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141413 8.073276 7.518861 8.387847 33 H 5.731777 4.917548 6.823755 6.153487 7.008277 34 H 7.067698 6.470466 8.280212 7.775295 8.595800 35 H 6.224273 4.701997 7.166600 5.886466 7.024701 36 H 7.680924 6.375584 8.741101 7.614190 8.715081 37 H 6.504484 5.571655 7.605652 6.821291 7.746827 38 H 6.955623 5.255090 7.803162 6.327411 7.532568 39 H 8.826262 7.037796 9.711305 8.112405 9.396688 40 H 11.132480 10.224373 12.368122 11.554358 12.564761 41 H 11.230635 9.507901 12.165849 10.588782 11.876852 42 H 9.167937 8.470788 10.274674 9.655969 10.499765 43 H 2.913651 4.308255 4.247042 5.307074 5.284606 44 H 9.651650 8.132955 10.353588 8.948642 10.033843 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792936 0.000000 33 H 8.327212 3.265169 0.000000 34 H 9.959582 2.608905 1.777350 0.000000 35 H 8.271488 3.056879 4.254519 4.738786 0.000000 36 H 9.999311 2.498746 4.718842 4.533600 1.773681 37 H 9.061999 2.475384 4.855800 4.874970 1.772259 38 H 8.700220 4.038326 2.603662 3.470056 3.477678 39 H 10.548639 4.311485 4.531881 4.585640 3.549694 40 H 13.927002 4.477941 6.132910 4.635488 6.447309 41 H 13.026649 5.789056 6.596797 6.113128 5.568048 42 H 11.771140 4.910172 3.575967 2.545161 6.840903 43 H 6.623866 5.149574 4.681500 5.390043 5.915646 44 H 11.009753 6.969151 4.770590 5.190582 7.126342 45 H 4.580014 6.836084 5.939948 7.091099 6.682232 46 H 4.595034 5.574954 4.423263 5.960447 3.854303 47 H 2.673218 8.949861 7.714397 9.121531 8.182230 48 H 2.673265 8.047490 6.637687 8.294628 6.107552 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980917 4.814115 0.000000 39 H 3.163248 4.707223 2.416146 0.000000 40 H 4.955261 6.143339 6.051621 4.946092 0.000000 41 H 4.522484 6.287177 4.770830 2.497655 4.292754 42 H 6.428782 7.184706 4.526896 5.369513 4.672733 43 H 6.811773 5.584834 6.680579 8.355621 9.334171 44 H 7.266022 8.341988 3.683772 4.666425 7.111647 45 H 7.984688 6.706376 7.484918 9.329390 11.167910 46 H 5.552173 4.970022 4.337038 6.019837 9.470229 47 H 9.723122 8.513977 8.835245 10.768352 13.269624 48 H 7.863788 7.240298 6.405974 8.085229 11.896540 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484362 7.601765 0.000000 44 H 5.792658 4.165204 9.321262 0.000000 45 H 11.664998 9.218136 2.253683 10.135946 0.000000 46 H 8.490694 7.913951 4.778573 7.369980 4.288527 47 H 13.215810 11.090487 4.696743 11.287946 2.452414 48 H 10.533785 10.054077 6.327483 8.902136 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3001607982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2390 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2505 993. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000002909 -0.000001975 2 9 0.000000418 -0.000002177 -0.000000376 3 9 -0.000000277 0.000001291 0.000000332 4 8 -0.000000259 0.000001440 0.000000612 5 7 0.000000142 -0.000000854 0.000002815 6 7 0.000000006 -0.000000309 -0.000001410 7 7 -0.000000179 0.000000455 0.000003833 8 7 -0.000000126 -0.000000991 0.000005128 9 7 -0.000000411 0.000002136 -0.000000634 10 6 -0.000000064 0.000000083 0.000000173 11 6 0.000000129 -0.000000385 -0.000001534 12 6 0.000000178 -0.000001218 0.000001375 13 6 -0.000000094 0.000000389 0.000000316 14 6 -0.000000122 0.000001042 -0.000002588 15 6 0.000000277 -0.000000964 -0.000001694 16 6 0.000000226 -0.000000673 -0.000000141 17 6 -0.000000377 0.000001872 0.000000558 18 6 0.000000384 -0.000001129 -0.000001527 19 6 0.000000029 -0.000000480 -0.000000065 20 6 -0.000000392 0.000002216 0.000000577 21 6 0.000000179 -0.000001755 0.000003781 22 6 0.000000521 -0.000002612 -0.000002016 23 6 -0.000000195 0.000001002 0.000000418 24 6 0.000000105 -0.000000446 -0.000001387 25 6 -0.000000120 0.000000284 0.000004881 26 6 0.000000246 -0.000001237 -0.000001720 27 6 -0.000000160 0.000001050 -0.000000863 28 6 0.000000172 -0.000000591 -0.000001534 29 6 -0.000000350 0.000001744 -0.000000725 30 6 -0.000000159 0.000000892 -0.000000958 31 6 -0.000000202 0.000001684 -0.000000834 32 1 0.000000289 -0.000001255 -0.000001864 33 1 0.000000200 -0.000001352 0.000001344 34 1 0.000000417 -0.000002287 0.000000975 35 1 -0.000000285 0.000001906 -0.000002306 36 1 -0.000000202 0.000001469 -0.000002600 37 1 0.000000012 0.000000651 -0.000003819 38 1 -0.000000351 0.000001478 0.000001697 39 1 -0.000000566 0.000002784 0.000000765 40 1 0.000000278 -0.000001370 -0.000000237 41 1 -0.000000652 0.000003330 0.000000865 42 1 0.000000392 -0.000002809 0.000003483 43 1 0.000000737 -0.000003561 -0.000002139 44 1 -0.000000430 0.000001203 0.000005857 45 1 0.000000538 -0.000002422 -0.000002143 46 1 -0.000000294 0.000001707 -0.000000639 47 1 0.000000295 -0.000001238 -0.000001778 48 1 -0.000000538 0.000002915 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000058 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= 1.18D-11 DEPred=-2.44D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00194 0.00326 0.00356 0.00590 Eigenvalues --- 0.00768 0.01018 0.01322 0.01535 0.01588 Eigenvalues --- 0.01848 0.01927 0.02065 0.02120 0.02148 Eigenvalues --- 0.02174 0.02186 0.02203 0.02215 0.02223 Eigenvalues --- 0.02234 0.02239 0.02265 0.02273 0.02294 Eigenvalues --- 0.02305 0.02309 0.02318 0.02376 0.02516 Eigenvalues --- 0.02535 0.02932 0.02973 0.03342 0.03923 Eigenvalues --- 0.04939 0.05061 0.05517 0.05596 0.05692 Eigenvalues --- 0.05898 0.05936 0.06698 0.07057 0.07441 Eigenvalues --- 0.07712 0.08298 0.08602 0.09404 0.12512 Eigenvalues --- 0.14727 0.15046 0.15712 0.15984 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16015 0.16015 Eigenvalues --- 0.16089 0.16100 0.16143 0.16669 0.17477 Eigenvalues --- 0.18085 0.19264 0.21102 0.21962 0.22391 Eigenvalues --- 0.22748 0.23160 0.23623 0.24053 0.24198 Eigenvalues --- 0.24381 0.24648 0.24932 0.24994 0.25048 Eigenvalues --- 0.25365 0.25840 0.26313 0.26981 0.27734 Eigenvalues --- 0.28552 0.29614 0.30055 0.31402 0.31831 Eigenvalues --- 0.32505 0.33221 0.34306 0.34579 0.34699 Eigenvalues --- 0.34778 0.34817 0.35060 0.35146 0.35437 Eigenvalues --- 0.35517 0.35559 0.35618 0.35637 0.35655 Eigenvalues --- 0.35710 0.35794 0.35857 0.36219 0.36234 Eigenvalues --- 0.36567 0.40732 0.42274 0.42884 0.42971 Eigenvalues --- 0.43341 0.44919 0.45813 0.46266 0.46845 Eigenvalues --- 0.47151 0.47266 0.47990 0.48058 0.48181 Eigenvalues --- 0.48688 0.49636 0.50667 0.51460 0.52796 Eigenvalues --- 0.52997 0.54201 0.55649 0.56509 0.61966 Eigenvalues --- 0.63999 0.66649 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.91637718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70988 0.29012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 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0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 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 0.000036 0.000004 NO Predicted change in Energy=-2.355618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742080 2.564968 2 9 0 -3.544099 -1.096300 1.742070 3 9 0 -7.012058 -1.095461 -1.396313 4 8 0 -0.865227 0.259265 -1.277702 5 7 0 -2.115873 2.041386 0.698008 6 7 0 1.541443 -1.027591 0.241461 7 7 0 -1.825203 2.732970 -0.428554 8 7 0 -3.466593 3.760620 0.715329 9 7 0 8.631461 0.989074 -1.646319 10 6 0 -1.554562 -0.222009 -0.147388 11 6 0 -0.891108 -1.573623 0.259099 12 6 0 -1.418864 0.803656 1.001177 13 6 0 -3.034120 -0.459186 -0.479889 14 6 0 -0.807399 -2.533724 -0.931427 15 6 0 0.474805 -1.398863 0.874068 16 6 0 -3.958746 -0.882441 0.470408 17 6 0 -3.520391 -0.262422 -1.771219 18 6 0 2.647330 -0.984037 1.066492 19 6 0 -5.295153 -1.103956 0.198064 20 6 0 -4.854908 -0.471517 -2.097411 21 6 0 -3.096847 2.668740 1.361310 22 6 0 2.403786 -1.338308 2.362195 23 6 0 -5.719123 -0.888644 -1.101631 24 6 0 3.943464 -0.568812 0.499212 25 6 0 -2.662903 3.751174 -0.373878 26 6 0 5.124096 -0.627940 1.248144 27 6 0 4.002215 -0.102753 -0.818185 28 6 0 6.330494 -0.227900 0.702071 29 6 0 5.204157 0.298926 -1.375135 30 6 0 6.375556 0.238894 -0.615461 31 6 0 7.623706 0.653827 -1.186142 32 1 0 -1.536248 -2.013686 1.023200 33 1 0 -0.361592 1.030412 1.145500 34 1 0 -1.833005 0.414649 1.929561 35 1 0 -0.149587 -2.126547 -1.698738 36 1 0 -1.795155 -2.698597 -1.365855 37 1 0 -0.410389 -3.497915 -0.606844 38 1 0 -1.056854 1.213260 -1.356944 39 1 0 -2.821383 0.056155 -2.533927 40 1 0 -5.975930 -1.431715 0.973052 41 1 0 -5.224407 -0.316807 -3.103704 42 1 0 -3.499229 2.303500 2.295309 43 1 0 3.089962 -1.379088 3.194277 44 1 0 -2.689080 4.508818 -1.144045 45 1 0 5.108165 -0.995919 2.267396 46 1 0 3.089251 -0.058931 -1.398325 47 1 0 7.239668 -0.278097 1.289768 48 1 0 5.240062 0.660359 -2.396325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417740 0.000000 3 F 8.736622 4.677198 0.000000 4 O 4.623207 4.258279 6.295465 0.000000 5 N 5.099215 3.602078 6.180503 2.939983 0.000000 6 N 2.557090 5.302763 8.709150 3.123447 4.796146 7 N 5.967301 4.725412 6.518965 2.786005 1.353484 8 N 7.173826 4.964864 6.372666 4.795703 2.186438 9 N 9.345742 12.809146 15.783773 9.531820 11.050268 10 C 3.869024 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076589 6.358856 2.392051 3.842002 12 C 3.690741 2.945399 6.374827 2.407523 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912641 14 C 3.907785 4.086967 6.386119 2.814968 5.029791 15 C 1.746878 4.122689 7.829419 3.029058 4.310211 16 C 5.223001 1.354544 3.585072 3.732190 3.463632 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535245 6.229190 9.969032 4.402171 5.654827 19 C 6.521449 2.334567 2.343047 4.864207 4.500105 20 C 7.398975 4.104898 2.352476 4.138057 4.650952 21 C 5.973865 3.810582 6.091188 4.213084 1.340094 22 C 1.716314 5.985020 10.141177 5.146605 5.883805 23 C 7.483057 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608320 11.130761 5.192942 6.600623 25 C 7.102605 5.362065 6.591691 4.030132 2.090827 26 C 4.703768 8.694880 12.429721 6.560414 7.735962 27 C 4.972217 8.030497 11.074019 4.902469 6.657865 28 C 6.076777 9.967111 13.534385 7.478986 8.745902 29 C 6.288667 9.391252 12.295555 6.070296 7.804930 30 C 6.760815 10.283008 13.476588 7.271033 8.779439 31 C 8.190625 11.677210 14.741430 8.498591 10.016723 32 H 2.769236 2.321602 6.056540 3.303139 4.109175 33 H 3.306482 3.873906 7.430266 2.592340 2.073600 34 H 3.422992 2.290406 6.337543 3.353696 2.059856 35 H 4.374093 4.941991 6.946086 2.526165 5.194452 36 H 4.778494 3.909650 5.457752 3.101852 5.179752 37 H 3.805949 4.594049 7.069446 3.843609 5.940973 38 H 5.231919 4.596122 6.387190 0.976271 2.455635 39 H 6.478655 4.487161 4.492454 2.333645 3.858016 40 H 6.916787 2.572488 2.607780 5.834775 5.199819 41 H 8.356737 5.187732 2.591753 4.761154 5.447667 42 H 5.871840 3.444812 6.125436 4.887052 2.129260 43 H 2.452044 6.797032 11.099765 6.190826 6.710567 44 H 8.040157 6.362237 7.082353 4.626338 3.132084 45 H 4.433534 8.668778 12.662246 7.058656 7.992179 46 H 4.901231 7.412121 10.154350 3.969092 5.991599 47 H 6.775763 10.824217 14.525660 8.518802 9.656932 48 H 7.110882 9.867808 12.417623 6.219867 8.098883 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670799 12.634151 0.000000 10 C 3.222641 2.980637 4.501275 10.366705 0.000000 11 C 2.493145 4.460061 5.940995 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394838 1.545835 13 C 4.666821 3.413791 4.407078 11.812866 1.534895 14 C 3.026741 5.387660 7.028648 10.100161 2.552841 15 C 1.294508 4.904987 6.494619 8.864854 2.558650 16 C 5.506866 4.293173 4.675491 12.903349 2.568647 17 C 5.500775 3.694426 4.729766 12.216765 2.550087 18 C 1.380420 6.004570 7.746944 6.860199 4.439605 19 C 6.837161 5.211065 5.222575 14.203278 3.858652 20 C 6.833217 4.715181 5.267818 13.572728 3.841500 21 C 6.035782 2.196546 1.321441 12.223760 3.607110 22 C 2.310345 6.499841 7.948118 7.763300 4.817951 23 C 7.385054 5.360198 5.476394 14.483155 4.324182 24 C 2.458987 6.711187 8.584849 5.385873 5.546770 25 C 6.394667 1.319648 1.353654 11.696622 4.131089 26 C 3.742798 7.899354 9.661433 4.826413 6.834967 27 C 2.834355 6.492452 8.547538 4.827817 5.598389 28 C 4.877159 8.749883 10.577872 3.505768 7.930683 29 C 4.217642 7.498833 9.567407 3.506602 6.889050 30 C 5.070201 8.573669 10.537621 2.591244 7.957279 31 C 6.469863 9.704569 11.673152 1.157465 9.278292 32 H 3.325008 4.972104 6.096198 10.932758 2.140261 33 H 2.945201 2.741989 4.156936 9.416526 2.159467 34 H 4.039386 3.306868 3.916439 11.073479 2.190110 35 H 2.798510 5.294899 7.175582 9.317545 2.829824 36 H 4.063079 5.511929 6.989029 11.063087 2.770566 37 H 3.260640 6.391980 7.985916 10.147346 3.500255 38 H 3.785163 1.939533 4.073107 9.695228 1.941838 39 H 5.283137 3.548282 4.969610 11.525009 2.716206 40 H 7.563693 6.044637 5.772654 15.036529 4.718821 41 H 7.581034 5.292651 5.856649 13.993369 4.713444 42 H 6.381445 3.225869 2.149558 12.822550 4.015806 43 H 3.352698 7.361574 8.691962 7.729668 5.837565 44 H 7.104139 2.100441 2.149790 11.865730 4.966003 45 H 4.102063 8.321319 9.927742 5.627697 7.128958 46 H 2.454161 5.734721 7.876267 5.645876 4.812113 47 H 5.842127 9.705207 11.457104 3.487610 8.911063 48 H 4.846325 7.621404 9.751915 3.488861 7.211324 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907444 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823986 4.481742 17 C 3.571354 3.638560 1.393810 3.636536 4.924493 18 C 3.676961 4.442303 5.911484 4.281164 2.220129 19 C 4.429439 4.394268 2.446961 4.843545 5.816904 20 C 4.741254 4.799345 2.435528 4.689835 6.172155 21 C 4.906913 2.534533 3.630133 6.128935 5.435024 22 C 3.915956 4.588359 6.198478 4.752754 2.437039 23 C 5.062658 5.077194 2.789307 5.182692 6.521384 24 C 4.943722 5.557896 7.046797 5.336507 3.586237 25 C 5.647422 3.482279 4.228022 6.576755 6.158365 26 C 6.168891 6.702298 8.340928 6.600392 4.727596 27 C 5.221935 5.789625 7.053474 5.390253 4.121436 28 C 7.359262 7.823435 9.441744 7.676891 5.974097 29 C 6.582509 7.054504 8.321383 6.660299 5.505286 30 C 7.540191 7.980317 9.436509 7.705977 6.302365 31 C 8.919210 9.304563 10.739034 9.017144 7.717822 32 H 1.092570 2.819872 2.630470 2.149937 2.108217 33 H 2.801266 1.090904 3.464563 4.149149 2.583527 34 H 2.762397 1.088455 2.830497 4.234386 3.119115 35 H 2.165341 4.181710 3.547706 1.089622 2.745673 36 H 2.173325 4.243845 2.708309 1.091592 3.443731 37 H 2.164220 4.701730 4.016709 1.092077 2.717110 38 H 3.225800 2.420653 2.734205 3.779310 3.761194 39 H 3.766050 3.875923 2.128357 3.651248 4.959472 40 H 5.136661 5.075877 3.422148 5.617400 6.451578 41 H 5.627212 5.708559 3.420823 5.398470 7.033814 42 H 5.097110 2.872669 3.943410 6.407536 5.614300 43 H 4.949953 5.468416 7.200702 5.791722 3.496113 44 H 6.495969 4.465832 5.024064 7.292691 6.998832 45 H 6.352816 6.887953 8.610021 6.898638 4.855075 46 H 4.569967 5.179263 6.204788 4.639663 3.714096 47 H 8.297601 8.730616 10.426658 8.647361 6.869665 48 H 7.045083 7.476955 8.566691 6.994274 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633693 6.827453 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750574 1.389625 8.158219 2.421363 0.000000 21 C 3.761311 4.310897 6.813609 4.518730 4.991467 22 C 6.653457 7.303322 1.365162 8.000754 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908484 7.807552 1.474510 9.259002 9.174054 25 C 4.884918 4.335528 7.259164 5.552310 5.060293 26 C 9.119631 9.163914 2.508819 10.482844 10.526050 27 C 8.102177 7.584416 2.482817 9.406180 8.956619 28 C 10.312641 10.156687 3.777598 11.669498 11.532982 29 C 9.421277 8.751556 3.760970 10.708807 10.114349 30 C 10.451521 9.975814 4.268980 11.775845 11.350074 31 C 11.800740 11.196996 5.702742 13.111169 12.562349 32 H 2.730163 3.848704 4.308640 3.954470 4.809366 33 H 4.129682 4.489619 3.621859 5.458314 5.741267 34 H 2.886233 4.123283 4.772276 4.158210 5.112112 35 H 4.556609 3.852601 4.095677 5.578566 5.003810 36 H 3.369186 3.012592 5.347121 4.151953 3.854498 37 H 4.537842 4.636409 4.297590 5.499076 5.579840 38 H 4.018974 2.901426 4.941876 5.074516 4.220423 39 H 3.346728 1.082510 6.629618 3.863828 2.145742 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833551 2.163827 8.933084 3.395037 1.083093 42 H 3.700222 4.808435 7.078000 4.385719 5.369783 43 H 7.573005 8.342653 2.208949 8.908600 9.588879 44 H 5.769245 4.883560 7.970898 6.332149 5.513933 45 H 9.243967 9.555124 2.738251 10.607678 10.889874 46 H 7.337887 6.623279 2.669538 8.598765 7.985524 47 H 11.244601 11.186990 4.651641 12.609346 12.561415 48 H 9.757892 8.831071 4.627893 10.992471 10.162623 21 22 23 24 25 21 C 0.000000 22 C 6.878602 0.000000 23 C 5.059386 8.842055 0.000000 24 C 7.796854 2.536421 9.799519 0.000000 25 C 2.090658 7.685067 5.603393 7.941578 0.000000 26 C 8.858036 3.024205 11.097964 1.399388 9.079920 27 C 7.926414 3.767809 9.757170 1.398642 7.711936 28 C 9.884325 4.405457 12.201770 2.419770 9.893022 29 C 9.055982 4.948762 10.991049 2.419813 8.649345 30 C 9.976882 5.208546 12.156848 2.794630 9.699908 31 C 11.201769 6.618674 13.431956 4.228409 10.773470 32 H 4.947211 4.215793 4.824631 5.691174 6.037780 33 H 3.195670 3.839075 6.118456 4.637749 3.873898 34 H 2.645965 4.605478 5.097902 6.031641 4.138473 35 H 6.406637 4.861297 5.736608 4.900060 6.528370 36 H 6.159557 5.777530 4.329350 6.398922 6.583051 37 H 7.008445 4.625871 5.935971 5.362746 7.594562 38 H 3.697147 5.684938 5.120540 5.623547 3.160193 39 H 4.698335 7.295130 3.367642 7.440005 4.283000 40 H 5.025296 8.494592 2.159903 9.968125 6.297040 41 H 5.777227 9.439748 2.140102 9.853648 5.528266 42 H 1.080585 6.936341 5.163033 8.177397 3.149565 43 H 7.617170 1.079287 9.813019 2.940813 8.493925 44 H 3.135119 8.509988 6.189956 8.513124 1.080679 45 H 9.031773 2.727614 11.339841 2.159958 9.481599 46 H 7.302299 4.030902 8.852338 2.142500 6.975218 47 H 10.748605 5.065560 13.191733 3.402125 10.819596 48 H 9.362556 5.889196 11.143580 3.402376 8.723547 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731792 4.917614 6.823782 6.153555 7.008327 34 H 7.067714 6.470518 8.280237 7.775349 8.595842 35 H 6.224281 4.701975 7.166603 5.886443 7.024691 36 H 7.680928 6.375566 8.741100 7.614171 8.715071 37 H 6.504481 5.571612 7.605641 6.821246 7.746797 38 H 6.955620 5.255124 7.803166 6.327448 7.532590 39 H 8.826250 7.037791 9.711294 8.112400 9.396680 40 H 11.132490 10.224385 12.368132 11.554370 12.564773 41 H 11.230624 9.507890 12.165836 10.588769 11.876839 42 H 9.167968 8.470865 10.274719 9.656056 10.499836 43 H 2.913650 4.308258 4.247043 5.307078 5.284609 44 H 9.651662 8.133032 10.353616 8.948731 10.033907 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327266 3.265165 0.000000 34 H 9.959628 2.608901 1.777350 0.000000 35 H 8.271476 3.056879 4.254530 4.738789 0.000000 36 H 9.999299 2.498744 4.718847 4.533597 1.773681 37 H 9.061966 2.475386 4.855804 4.874970 1.772258 38 H 8.700245 4.038326 2.603661 3.470058 3.477681 39 H 10.548631 4.311492 4.531879 4.585644 3.549679 40 H 13.927014 4.477945 6.132912 4.635493 6.447288 41 H 13.026634 5.789063 6.596795 6.113132 5.568024 42 H 11.771219 4.910158 3.575973 2.545159 6.840894 43 H 6.623869 5.149574 4.681496 5.390047 5.915654 44 H 11.009827 6.969149 4.770590 5.190582 7.126344 45 H 4.580014 6.836087 5.939942 7.091098 6.682252 46 H 4.595033 5.574951 4.423350 5.960512 3.854264 47 H 2.673219 8.949861 7.714413 9.121547 8.182238 48 H 2.673265 8.047486 6.637770 8.294693 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980929 4.814118 0.000000 39 H 3.163258 4.707223 2.416142 0.000000 40 H 4.955236 6.143330 6.051618 4.946092 0.000000 41 H 4.522479 6.287171 4.770825 2.497653 4.292755 42 H 6.428761 7.184694 4.526894 5.369502 4.672713 43 H 6.811775 5.584837 6.680566 8.355611 9.334186 44 H 7.266027 8.341990 3.683774 4.666421 7.111640 45 H 7.984701 6.706391 7.484903 9.329378 11.167919 46 H 5.552144 4.969963 4.337092 6.019836 9.470241 47 H 9.723126 8.513973 8.835243 10.768339 13.269634 48 H 7.863760 7.240240 6.406026 8.085226 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244324 0.000000 43 H 10.484357 7.601779 0.000000 44 H 5.792651 4.165204 9.321256 0.000000 45 H 11.664988 9.218144 2.253679 10.135931 0.000000 46 H 8.490685 7.914043 4.778577 7.370082 4.288527 47 H 13.215796 11.090522 4.696742 11.287961 2.452413 48 H 10.533772 10.054180 6.327487 8.902255 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994960818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2464 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 768. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000539 -0.000002933 -0.000002315 2 9 0.000000415 -0.000002102 -0.000000543 3 9 -0.000000203 0.000001307 0.000000419 4 8 -0.000000352 0.000001389 0.000000490 5 7 -0.000000187 -0.000001025 0.000002911 6 7 0.000000441 -0.000000189 -0.000001430 7 7 0.000000090 0.000000334 0.000003255 8 7 0.000000111 -0.000000955 0.000005079 9 7 -0.000000341 0.000002225 -0.000000674 10 6 0.000000098 0.000000157 0.000000195 11 6 0.000000089 -0.000000310 -0.000001374 12 6 0.000000190 -0.000001097 0.000001242 13 6 -0.000000157 0.000000483 -0.000000030 14 6 -0.000000040 0.000000872 -0.000002765 15 6 0.000000127 -0.000001062 -0.000001267 16 6 -0.000000066 -0.000000850 0.000000327 17 6 -0.000000362 0.000001906 0.000000601 18 6 -0.000000132 -0.000001193 -0.000001842 19 6 0.000000367 -0.000000425 0.000000177 20 6 -0.000000548 0.000002157 0.000000704 21 6 0.000000330 -0.000001694 0.000003979 22 6 0.000000711 -0.000002618 -0.000001728 23 6 -0.000000263 0.000001086 -0.000000047 24 6 0.000000220 -0.000000405 -0.000001411 25 6 -0.000000466 0.000000271 0.000005299 26 6 0.000000410 -0.000001281 -0.000001691 27 6 -0.000000233 0.000001112 -0.000000966 28 6 0.000000120 -0.000000635 -0.000001323 29 6 -0.000000304 0.000001715 -0.000000628 30 6 -0.000000132 0.000000989 -0.000001180 31 6 -0.000000353 0.000001553 -0.000000715 32 1 0.000000294 -0.000001220 -0.000001896 33 1 0.000000207 -0.000001335 0.000001410 34 1 0.000000350 -0.000002383 0.000000942 35 1 -0.000000288 0.000001955 -0.000002278 36 1 -0.000000160 0.000001486 -0.000002584 37 1 -0.000000036 0.000000687 -0.000003783 38 1 -0.000000271 0.000001533 0.000001768 39 1 -0.000000497 0.000002739 0.000000828 40 1 0.000000212 -0.000001377 -0.000000275 41 1 -0.000000686 0.000003327 0.000000873 42 1 0.000000359 -0.000002747 0.000003498 43 1 0.000000768 -0.000003549 -0.000002170 44 1 -0.000000361 0.000001130 0.000005795 45 1 0.000000508 -0.000002420 -0.000002185 46 1 -0.000000291 0.000001674 -0.000000597 47 1 0.000000312 -0.000001208 -0.000001809 48 1 -0.000000542 0.000002925 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005795 RMS 0.000001595 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 0.000000059 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 4.55D-12 DEPred=-2.36D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00248 0.00305 0.00372 0.00559 Eigenvalues --- 0.00795 0.01019 0.01303 0.01541 0.01589 Eigenvalues --- 0.01852 0.01910 0.02063 0.02119 0.02147 Eigenvalues --- 0.02174 0.02186 0.02203 0.02218 0.02223 Eigenvalues --- 0.02234 0.02238 0.02265 0.02273 0.02291 Eigenvalues --- 0.02305 0.02309 0.02318 0.02370 0.02515 Eigenvalues --- 0.02538 0.02890 0.03008 0.03411 0.03931 Eigenvalues --- 0.04942 0.05088 0.05522 0.05593 0.05688 Eigenvalues --- 0.05855 0.05898 0.06688 0.06943 0.07452 Eigenvalues --- 0.07684 0.08315 0.08388 0.09414 0.12481 Eigenvalues --- 0.14734 0.14972 0.15696 0.15983 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16014 0.16015 Eigenvalues --- 0.16068 0.16103 0.16133 0.16669 0.17360 Eigenvalues --- 0.18139 0.19371 0.20921 0.21955 0.22387 Eigenvalues --- 0.22747 0.23162 0.23697 0.24001 0.24328 Eigenvalues --- 0.24472 0.24639 0.24906 0.24999 0.25027 Eigenvalues --- 0.25250 0.25839 0.26353 0.26928 0.27608 Eigenvalues --- 0.28489 0.29612 0.30135 0.31365 0.31873 Eigenvalues --- 0.32437 0.32756 0.34065 0.34575 0.34704 Eigenvalues --- 0.34795 0.34834 0.35020 0.35122 0.35440 Eigenvalues --- 0.35515 0.35552 0.35616 0.35643 0.35683 Eigenvalues --- 0.35702 0.35766 0.35821 0.36165 0.36221 Eigenvalues --- 0.36619 0.40629 0.42259 0.42869 0.43037 Eigenvalues --- 0.43358 0.44728 0.45924 0.46329 0.46774 Eigenvalues --- 0.47135 0.47405 0.47902 0.48109 0.48244 Eigenvalues --- 0.48737 0.49790 0.50204 0.51358 0.52753 Eigenvalues --- 0.53062 0.54563 0.55623 0.56508 0.61865 Eigenvalues --- 0.63984 0.66842 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.44261276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26954935D-03 Skip linear search -- no minimum in search direction. 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 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38824 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11538 0.00000 0.00000 0.00001 0.00001 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 0.00001 0.00001 -0.97965 D11 1.10997 0.00000 0.00000 0.00001 0.00001 1.10999 D12 -3.11384 0.00000 0.00000 0.00001 0.00001 -3.11383 D13 2.12967 0.00000 0.00000 0.00003 0.00003 2.12969 D14 -2.06389 0.00000 0.00000 0.00003 0.00003 -2.06385 D15 -0.00451 0.00000 0.00000 0.00003 0.00003 -0.00448 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11644 -0.00000 0.00000 -0.00001 -0.00001 -3.11645 D19 0.03062 -0.00000 0.00000 -0.00002 -0.00002 0.03061 D20 -0.00666 -0.00000 0.00000 -0.00000 -0.00000 -0.00666 D21 -3.11997 -0.00000 0.00000 -0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00664 0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91216 0.00000 0.00000 0.00001 0.00001 -0.91215 D31 1.25636 0.00000 0.00000 0.00001 0.00001 1.25637 D32 -2.97870 -0.00000 0.00000 0.00001 0.00001 -2.97869 D33 -2.98155 0.00000 0.00000 0.00001 0.00001 -2.98154 D34 -0.81303 0.00000 0.00000 0.00001 0.00001 -0.81302 D35 1.23510 0.00000 0.00000 0.00001 0.00001 1.23510 D36 1.18125 0.00000 0.00000 0.00001 0.00001 1.18126 D37 -2.93342 0.00000 0.00000 0.00001 0.00001 -2.93341 D38 -0.88529 0.00000 0.00000 0.00001 0.00001 -0.88528 D39 1.16857 -0.00000 0.00000 -0.00000 -0.00000 1.16856 D40 -0.91750 0.00000 0.00000 -0.00001 -0.00001 -0.91750 D41 -3.01942 0.00000 0.00000 -0.00001 -0.00001 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 -0.00001 -0.00001 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95382 -0.00000 0.00000 -0.00001 -0.00001 -0.95383 D46 -3.03989 0.00000 0.00000 -0.00001 -0.00001 -3.03990 D47 1.14137 0.00000 0.00000 -0.00001 -0.00001 1.14136 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05214 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00615 -0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15927 0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97770 -0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06679 -0.00000 0.00000 0.00001 0.00001 -3.06678 D57 -1.07384 0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06140 0.00000 0.00000 0.00001 0.00001 1.06141 D62 -1.02769 0.00000 0.00000 0.00001 0.00001 -1.02768 D63 1.94440 -0.00000 0.00000 0.00001 0.00001 1.94441 D64 -1.22740 -0.00000 0.00000 0.00001 0.00001 -1.22739 D65 -2.15642 0.00000 0.00000 0.00001 0.00001 -2.15641 D66 0.95497 0.00000 0.00000 0.00001 0.00001 0.95498 D67 -0.09380 0.00000 0.00000 0.00001 0.00001 -0.09379 D68 3.01759 0.00000 0.00000 0.00001 0.00001 3.01759 D69 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 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0.01305 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.574239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742099 2.564959 2 9 0 -3.544091 -1.096305 1.742072 3 9 0 -7.012070 -1.095457 -1.396287 4 8 0 -0.865234 0.259251 -1.277718 5 7 0 -2.115861 2.041383 0.697994 6 7 0 1.541440 -1.027594 0.241458 7 7 0 -1.825199 2.732956 -0.428578 8 7 0 -3.466548 3.760643 0.715331 9 7 0 8.631454 0.989105 -1.646299 10 6 0 -1.554564 -0.222017 -0.147399 11 6 0 -0.891111 -1.573632 0.259090 12 6 0 -1.418859 0.803650 1.001164 13 6 0 -3.034125 -0.459191 -0.479890 14 6 0 -0.807400 -2.533733 -0.931436 15 6 0 0.474801 -1.398873 0.874062 16 6 0 -3.958746 -0.882445 0.470414 17 6 0 -3.520403 -0.262427 -1.771216 18 6 0 2.647325 -0.984043 1.066490 19 6 0 -5.295155 -1.103956 0.198078 20 6 0 -4.854923 -0.471518 -2.097400 21 6 0 -3.096809 2.668760 1.361312 22 6 0 2.403781 -1.338322 2.362191 23 6 0 -5.719132 -0.888643 -1.101614 24 6 0 3.943459 -0.568811 0.499216 25 6 0 -2.662879 3.751176 -0.373891 26 6 0 5.124090 -0.627938 1.248150 27 6 0 4.002210 -0.102745 -0.818179 28 6 0 6.330487 -0.227891 0.702081 29 6 0 5.204152 0.298942 -1.375125 30 6 0 6.375549 0.238910 -0.615448 31 6 0 7.623699 0.653850 -1.186125 32 1 0 -1.536252 -2.013694 1.023190 33 1 0 -0.361585 1.030400 1.145486 34 1 0 -1.833001 0.414646 1.929548 35 1 0 -0.149583 -2.126557 -1.698743 36 1 0 -1.795155 -2.698601 -1.365869 37 1 0 -0.410397 -3.497925 -0.606852 38 1 0 -1.056858 1.213246 -1.356960 39 1 0 -2.821399 0.056149 -2.533928 40 1 0 -5.975928 -1.431714 0.973069 41 1 0 -5.224429 -0.316807 -3.103690 42 1 0 -3.499180 2.303534 2.295320 43 1 0 3.089956 -1.379106 3.194273 44 1 0 -2.689058 4.508815 -1.144063 45 1 0 5.108157 -0.995923 2.267399 46 1 0 3.089247 -0.058923 -1.398320 47 1 0 7.239660 -0.278088 1.289779 48 1 0 5.240057 0.660381 -2.396312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623216 4.258279 6.295466 0.000000 5 N 5.099220 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302752 8.709153 3.123451 4.796133 7 N 5.967309 4.725416 6.518960 2.785999 1.353484 8 N 7.173826 4.964893 6.372705 4.795709 2.186438 9 N 9.345741 12.809132 15.783781 9.531821 11.050238 10 C 3.869027 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690747 2.945401 6.374825 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912644 14 C 3.907782 4.086969 6.386130 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029063 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229177 9.969032 4.402177 5.654815 19 C 6.521439 2.334567 2.343047 4.864207 4.500110 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973865 3.810611 6.091219 4.213091 1.340094 22 C 1.716314 5.985006 10.141173 5.146614 5.883802 23 C 7.483051 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608307 11.130764 5.192948 6.600604 25 C 7.102610 5.362081 6.591707 4.030133 2.090827 26 C 4.703768 8.694865 12.429722 6.560420 7.735944 27 C 4.972217 8.030486 11.074026 4.902471 6.657841 28 C 6.076777 9.967096 13.534388 7.478991 8.745880 29 C 6.288667 9.391239 12.295563 6.070297 7.804903 30 C 6.760815 10.282994 13.476595 7.271036 8.779413 31 C 8.190625 11.677196 14.741438 8.498593 10.016695 32 H 2.769235 2.321596 6.056535 3.303139 4.109179 33 H 3.306487 3.873905 7.430265 2.592344 2.073601 34 H 3.422997 2.290404 6.337535 3.353696 2.059856 35 H 4.374087 4.941994 6.946105 2.526163 5.194451 36 H 4.778492 3.909658 5.457765 3.101840 5.179752 37 H 3.805944 4.594046 7.069452 3.843606 5.940973 38 H 5.231927 4.596124 6.387191 0.976272 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858013 40 H 6.916775 2.572489 2.607779 5.834776 5.199827 41 H 8.356737 5.187733 2.591753 4.761155 5.447666 42 H 5.871836 3.444852 6.125479 4.887061 2.129260 43 H 2.452044 6.797017 11.099758 6.190836 6.710565 44 H 8.040162 6.362251 7.082367 4.626337 3.132084 45 H 4.433534 8.668762 12.662244 7.058663 7.992165 46 H 4.901231 7.412111 10.154359 3.969092 5.991574 47 H 6.775763 10.824201 14.525662 8.518808 9.656911 48 H 7.110881 9.867798 12.417634 6.219866 8.098853 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670775 12.634095 0.000000 10 C 3.222639 2.980633 4.501285 10.366700 0.000000 11 C 2.493145 4.460057 5.941003 10.043772 1.559572 12 C 3.562861 2.435466 3.608121 10.394817 1.545835 13 C 4.666821 3.413787 4.407102 11.812866 1.534895 14 C 3.026745 5.387652 7.028661 10.100167 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293173 4.675523 12.903344 2.568647 17 C 5.500781 3.694417 4.729789 12.216774 2.550087 18 C 1.380419 6.004563 7.746922 6.860199 4.439603 19 C 6.837159 5.211064 5.222612 14.203276 3.858652 20 C 6.833223 4.715172 5.267848 13.572740 3.841501 21 C 6.035765 2.196546 1.321441 12.223710 3.607120 22 C 2.310345 6.499844 7.948104 7.763299 4.817953 23 C 7.385056 5.360193 5.476430 14.483160 4.324182 24 C 2.458987 6.711176 8.584816 5.385873 5.546767 25 C 6.394654 1.319648 1.353654 11.696581 4.131093 26 C 3.742798 7.899344 9.661397 4.826413 6.834964 27 C 2.834355 6.492433 8.547500 4.827817 5.598384 28 C 4.877159 8.749870 10.577829 3.505768 7.930679 29 C 4.217641 7.498810 9.567362 3.506602 6.889045 30 C 5.070201 8.573649 10.537574 2.591244 7.957275 31 C 6.469863 9.704547 11.673100 1.157465 9.278287 32 H 3.325009 4.972103 6.096211 10.932758 2.140262 33 H 2.945184 2.741995 4.156928 9.416502 2.159467 34 H 4.039376 3.306868 3.916439 11.073459 2.190108 35 H 2.798510 5.294891 7.175593 9.317548 2.829825 36 H 4.063081 5.511917 6.989047 11.063091 2.770563 37 H 3.260648 6.391973 7.985927 10.147361 3.500255 38 H 3.785163 1.939526 4.073110 9.695223 1.941837 39 H 5.283146 3.548269 4.969626 11.525022 2.716205 40 H 7.563689 6.044638 5.772694 15.036524 4.718822 41 H 7.581043 5.292641 5.856677 13.993387 4.713444 42 H 6.381427 3.225870 2.149558 12.822494 4.015821 43 H 3.352698 7.361580 8.691946 7.729667 5.837567 44 H 7.104127 2.100440 2.149791 11.865690 4.966004 45 H 4.102062 8.321314 9.927709 5.627698 7.128957 46 H 2.454160 5.734698 7.876233 5.645876 4.812107 47 H 5.842128 9.705195 11.457060 3.487610 8.911060 48 H 4.846325 7.621378 9.751868 3.488861 7.211318 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571356 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442293 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741256 4.799343 2.435528 4.689845 6.172158 21 C 4.906921 2.534533 3.630156 6.128949 5.435020 22 C 3.915957 4.588356 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182702 6.521383 24 C 4.943722 5.557882 7.046796 5.336510 3.586237 25 C 5.647425 3.482280 4.228032 6.576757 6.158362 26 C 6.168891 6.702285 8.340927 6.600395 4.727596 27 C 5.221935 5.789606 7.053474 5.390258 4.121437 28 C 7.359262 7.823419 9.441743 7.676895 5.974097 29 C 6.582509 7.054484 8.321383 6.660305 5.505286 30 C 7.540191 7.980298 9.436509 7.705982 6.302365 31 C 8.919211 9.304543 10.739034 9.017150 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830492 4.234386 3.119111 35 H 2.165341 4.181707 3.547716 1.089622 2.745670 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779306 3.761197 39 H 3.766052 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075877 3.422148 5.617408 6.451573 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097123 2.872669 3.943440 6.407557 5.614296 43 H 4.949953 5.468415 7.200701 5.791721 3.496113 44 H 6.495969 4.465832 5.024071 7.292690 6.998829 45 H 6.352816 6.887943 8.610020 6.898639 4.855074 46 H 4.569967 5.179244 6.204789 4.639668 3.714096 47 H 8.297602 8.730602 10.426658 8.647364 6.869665 48 H 7.045084 7.476933 8.566692 6.994281 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827458 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761342 4.310918 6.813586 4.518764 4.991492 22 C 6.653449 7.303326 1.365162 8.000745 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908478 7.807559 1.474510 9.258998 9.174061 25 C 4.884932 4.335536 7.259151 5.552327 5.060304 26 C 9.119624 9.163920 2.508819 10.482839 10.526057 27 C 8.102173 7.584424 2.482817 9.406178 8.956629 28 C 10.312634 10.156694 3.777598 11.669493 11.532990 29 C 9.421273 8.751565 3.760970 10.708806 10.114360 30 C 10.451516 9.975822 4.268980 11.775842 11.350084 31 C 11.800735 11.197005 5.702742 13.111167 12.562360 32 H 2.730158 3.848701 4.308639 3.954464 4.809362 33 H 4.129681 4.489620 3.621845 5.458312 5.741268 34 H 2.886227 4.123276 4.772266 4.158203 5.112104 35 H 4.556619 3.852618 4.095675 5.578580 5.003829 36 H 3.369196 3.012596 5.347122 4.151966 3.854506 37 H 4.537842 4.636414 4.297597 5.499078 5.579847 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700263 4.808463 7.077974 4.385765 5.369817 43 H 7.572997 8.342656 2.208949 8.908590 9.588880 44 H 5.769258 4.883565 7.970886 6.332163 5.513941 45 H 9.243958 9.555129 2.738251 10.607670 10.889878 46 H 7.337884 6.623288 2.669538 8.598765 7.985536 47 H 11.244594 11.186997 4.651642 12.609340 12.561423 48 H 9.757889 8.831081 4.627893 10.992472 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059417 8.842051 0.000000 24 C 7.796822 2.536421 9.799521 0.000000 25 C 2.090658 7.685063 5.603408 7.941556 0.000000 26 C 8.858002 3.024205 11.097965 1.399388 9.079898 27 C 7.926379 3.767809 9.757175 1.398642 7.711907 28 C 9.884284 4.405457 12.201772 2.419770 9.892994 29 C 9.055941 4.948762 10.991056 2.419813 8.649310 30 C 9.976839 5.208546 12.156852 2.794630 9.699874 31 C 11.201722 6.618674 13.431961 4.228409 10.773433 32 H 4.947225 4.215793 4.824627 5.691174 6.037785 33 H 3.195661 3.839071 6.118456 4.637730 3.873898 34 H 2.645965 4.605475 5.097894 6.031627 4.138473 35 H 6.406648 4.861293 5.736625 4.900060 6.528371 36 H 6.159576 5.777530 4.329362 6.398924 6.583053 37 H 7.008457 4.625872 5.935976 5.362756 7.594565 38 H 3.697150 5.684946 5.120541 5.623548 3.160192 39 H 4.698349 7.295138 3.367642 7.440016 4.283003 40 H 5.025331 8.494581 2.159903 9.968118 6.297059 41 H 5.777250 9.439753 2.140102 9.853659 5.528275 42 H 1.080585 6.936320 5.163074 8.177361 3.149565 43 H 7.617153 1.079287 9.813014 2.940813 8.493922 44 H 3.135119 8.509985 6.189968 8.513104 1.080679 45 H 9.031742 2.727614 11.339840 2.159958 9.481581 46 H 7.302266 4.030902 8.852345 2.142500 6.975189 47 H 10.748563 5.065560 13.191734 3.402125 10.819568 48 H 9.362514 5.889196 11.143588 3.402376 8.723509 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518859 8.387846 33 H 5.731776 4.917591 6.823762 6.153530 7.008304 34 H 7.067701 6.470501 8.280222 7.775331 8.595824 35 H 6.224280 4.701978 7.166603 5.886447 7.024693 36 H 7.680930 6.375568 8.741103 7.614174 8.715074 37 H 6.504490 5.571625 7.605652 6.821261 7.746811 38 H 6.955622 5.255120 7.803166 6.327443 7.532586 39 H 8.826261 7.037803 9.711305 8.112413 9.396692 40 H 11.132481 10.224381 12.368124 11.554366 12.564767 41 H 11.230635 9.507904 12.165849 10.588786 11.876854 42 H 9.167927 8.470827 10.274672 9.656011 10.499787 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651642 8.133004 10.353590 8.948697 10.033874 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327242 3.265166 0.000000 34 H 9.959609 2.608904 1.777350 0.000000 35 H 8.271479 3.056879 4.254522 4.738787 0.000000 36 H 9.999303 2.498746 4.718843 4.533598 1.773681 37 H 9.061981 2.475384 4.855800 4.874971 1.772259 38 H 8.700241 4.038326 2.603665 3.470057 3.477679 39 H 10.548644 4.311490 4.531880 4.585637 3.549695 40 H 13.927009 4.477939 6.132910 4.635487 6.447301 41 H 13.026651 5.789060 6.596796 6.113125 5.568045 42 H 11.771167 4.910179 3.575961 2.545160 6.840909 43 H 6.623868 5.149573 4.681494 5.390045 5.915650 44 H 11.009791 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836087 5.939929 7.091088 6.682249 46 H 4.595034 5.574951 4.423325 5.960494 3.854268 47 H 2.673218 8.949862 7.714395 9.121533 8.182238 48 H 2.673265 8.047487 6.637744 8.294673 6.107524 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814116 0.000000 39 H 3.163255 4.707228 2.416140 0.000000 40 H 4.955250 6.143331 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428791 7.184713 4.526899 5.369522 4.672762 43 H 6.811775 5.584838 6.680575 8.355619 9.334172 44 H 7.266025 8.341989 3.683772 4.666420 7.111657 45 H 7.984702 6.706398 7.484907 9.329387 11.167908 46 H 5.552147 4.969976 4.337085 6.019849 9.470240 47 H 9.723129 8.513984 8.835243 10.768350 13.269625 48 H 7.863764 7.240256 6.406017 8.085240 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244356 0.000000 43 H 10.484361 7.601755 0.000000 44 H 5.792657 4.165204 9.321255 0.000000 45 H 11.664996 9.218105 2.253678 10.135916 0.000000 46 H 8.490700 7.914009 4.778577 7.370053 4.288527 47 H 13.215808 11.090472 4.696742 11.287935 2.452413 48 H 10.533791 10.054136 6.327487 8.902216 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993608397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2623 189. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000699 -0.000002908 -0.000002036 2 9 0.000000413 -0.000002144 -0.000000329 3 9 -0.000000259 0.000001297 0.000000358 4 8 -0.000000300 0.000001420 0.000000603 5 7 0.000000059 -0.000000874 0.000003022 6 7 0.000000162 -0.000000281 -0.000001558 7 7 0.000000055 0.000000494 0.000003742 8 7 -0.000000178 -0.000001077 0.000005116 9 7 -0.000000258 0.000002198 -0.000000686 10 6 -0.000000111 0.000000089 0.000000154 11 6 0.000000081 -0.000000352 -0.000001524 12 6 0.000000152 -0.000001205 0.000001319 13 6 -0.000000103 0.000000391 0.000000278 14 6 -0.000000105 0.000001030 -0.000002616 15 6 0.000000132 -0.000001019 -0.000001519 16 6 0.000000099 -0.000000671 -0.000000278 17 6 -0.000000308 0.000001859 0.000000661 18 6 0.000000262 -0.000001170 -0.000001523 19 6 0.000000172 -0.000000460 0.000000042 20 6 -0.000000426 0.000002195 0.000000588 21 6 0.000000193 -0.000001763 0.000003753 22 6 0.000000521 -0.000002614 -0.000001920 23 6 -0.000000234 0.000001000 0.000000357 24 6 0.000000125 -0.000000427 -0.000001409 25 6 -0.000000264 0.000000327 0.000004949 26 6 0.000000352 -0.000001258 -0.000001679 27 6 -0.000000146 0.000001084 -0.000000918 28 6 0.000000220 -0.000000529 -0.000001674 29 6 -0.000000167 0.000001745 -0.000000651 30 6 -0.000000051 0.000000934 -0.000001014 31 6 -0.000000648 0.000001528 -0.000000658 32 1 0.000000326 -0.000001246 -0.000001890 33 1 0.000000214 -0.000001353 0.000001347 34 1 0.000000439 -0.000002268 0.000000956 35 1 -0.000000287 0.000001908 -0.000002306 36 1 -0.000000174 0.000001472 -0.000002591 37 1 0.000000007 0.000000653 -0.000003808 38 1 -0.000000303 0.000001469 0.000001713 39 1 -0.000000569 0.000002778 0.000000768 40 1 0.000000252 -0.000001368 -0.000000265 41 1 -0.000000668 0.000003330 0.000000847 42 1 0.000000410 -0.000002792 0.000003426 43 1 0.000000720 -0.000003552 -0.000002162 44 1 -0.000000402 0.000001183 0.000005841 45 1 0.000000515 -0.000002403 -0.000002141 46 1 -0.000000317 0.000001684 -0.000000642 47 1 0.000000251 -0.000001219 -0.000001784 48 1 -0.000000556 0.000002884 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000077 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -1.59D-11 DEPred=-9.57D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00134 0.00145 0.00335 0.00366 0.00588 Eigenvalues --- 0.00705 0.01022 0.01312 0.01539 0.01574 Eigenvalues --- 0.01845 0.01916 0.02064 0.02120 0.02146 Eigenvalues --- 0.02174 0.02186 0.02203 0.02214 0.02223 Eigenvalues --- 0.02234 0.02239 0.02265 0.02272 0.02289 Eigenvalues --- 0.02305 0.02309 0.02318 0.02371 0.02513 Eigenvalues --- 0.02533 0.02903 0.02971 0.03313 0.03930 Eigenvalues --- 0.04944 0.05061 0.05516 0.05599 0.05690 Eigenvalues --- 0.05903 0.05964 0.06707 0.07112 0.07456 Eigenvalues --- 0.07703 0.08333 0.08589 0.09407 0.12554 Eigenvalues --- 0.14875 0.15093 0.15823 0.15986 0.16001 Eigenvalues --- 0.16001 0.16004 0.16011 0.16015 0.16016 Eigenvalues --- 0.16089 0.16108 0.16140 0.16677 0.17509 Eigenvalues --- 0.18150 0.19341 0.21039 0.21970 0.22409 Eigenvalues --- 0.22762 0.23211 0.23772 0.24120 0.24238 Eigenvalues --- 0.24363 0.24664 0.24942 0.24992 0.25035 Eigenvalues --- 0.25481 0.25839 0.26350 0.26997 0.27719 Eigenvalues --- 0.28700 0.29607 0.30143 0.31492 0.31997 Eigenvalues --- 0.32496 0.33253 0.34284 0.34577 0.34702 Eigenvalues --- 0.34804 0.34833 0.35062 0.35203 0.35497 Eigenvalues --- 0.35519 0.35577 0.35619 0.35649 0.35695 Eigenvalues --- 0.35707 0.35779 0.35878 0.36218 0.36229 Eigenvalues --- 0.36725 0.40925 0.42373 0.42885 0.43222 Eigenvalues --- 0.43358 0.45150 0.46079 0.46421 0.46821 Eigenvalues --- 0.47156 0.47425 0.47902 0.48151 0.48302 Eigenvalues --- 0.48847 0.49829 0.50601 0.51388 0.52989 Eigenvalues --- 0.53418 0.54734 0.55632 0.56506 0.61998 Eigenvalues --- 0.63949 0.66994 1.30219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.36973722D-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: 0.32044 0.67956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 -0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 0.00000 -0.00000 0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A54 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0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 0.00000 2.07467 A74 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 0.00000 0.00000 3.13169 D5 -2.81383 -0.00000 -0.00000 0.00000 0.00000 -2.81383 D6 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-3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.677285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742086 2.564964 2 9 0 -3.544096 -1.096304 1.742069 3 9 0 -7.012062 -1.095459 -1.396305 4 8 0 -0.865230 0.259263 -1.277708 5 7 0 -2.115870 2.041384 0.698006 6 7 0 1.541443 -1.027592 0.241459 7 7 0 -1.825203 2.732966 -0.428558 8 7 0 -3.466579 3.760627 0.715335 9 7 0 8.631460 0.989079 -1.646313 10 6 0 -1.554563 -0.222011 -0.147392 11 6 0 -0.891109 -1.573625 0.259094 12 6 0 -1.418863 0.803654 1.001174 13 6 0 -3.034122 -0.459187 -0.479890 14 6 0 -0.807398 -2.533725 -0.931433 15 6 0 0.474804 -1.398866 0.874064 16 6 0 -3.958746 -0.882444 0.470409 17 6 0 -3.520396 -0.262421 -1.771218 18 6 0 2.647329 -0.984039 1.066491 19 6 0 -5.295154 -1.103957 0.198068 20 6 0 -4.854914 -0.471515 -2.097407 21 6 0 -3.096835 2.668745 1.361315 22 6 0 2.403784 -1.338312 2.362193 23 6 0 -5.719126 -0.888643 -1.101626 24 6 0 3.943463 -0.568812 0.499213 25 6 0 -2.662897 3.751175 -0.373877 26 6 0 5.124093 -0.627928 1.248150 27 6 0 4.002216 -0.102762 -0.818188 28 6 0 6.330491 -0.227886 0.702078 29 6 0 5.204159 0.298918 -1.375136 30 6 0 6.375555 0.238897 -0.615457 31 6 0 7.623705 0.653831 -1.186137 32 1 0 -1.536249 -2.013689 1.023194 33 1 0 -0.361591 1.030408 1.145497 34 1 0 -1.833005 0.414646 1.929557 35 1 0 -0.149584 -2.126547 -1.698742 36 1 0 -1.795153 -2.698595 -1.365864 37 1 0 -0.410391 -3.497916 -0.606851 38 1 0 -1.056856 1.213258 -1.356947 39 1 0 -2.821389 0.056156 -2.533927 40 1 0 -5.975930 -1.431717 0.973056 41 1 0 -5.224415 -0.316804 -3.103699 42 1 0 -3.499214 2.303509 2.295316 43 1 0 3.089960 -1.379094 3.194275 44 1 0 -2.689075 4.508819 -1.144045 45 1 0 5.108159 -0.995899 2.267404 46 1 0 3.089254 -0.058948 -1.398330 47 1 0 7.239662 -0.278075 1.289779 48 1 0 5.240065 0.660344 -2.396329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623210 4.258279 6.295465 0.000000 5 N 5.099215 3.602081 6.180503 2.939983 0.000000 6 N 2.557090 5.302759 8.709151 3.123449 4.796143 7 N 5.967302 4.725413 6.518963 2.786002 1.353484 8 N 7.173824 4.964874 6.372680 4.795705 2.186438 9 N 9.345742 12.809142 15.783777 9.531822 11.050262 10 C 3.869024 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690742 2.945400 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912642 14 C 3.907785 4.086968 6.386123 2.814966 5.029791 15 C 1.746878 4.122685 7.829419 3.029060 4.310210 16 C 5.222998 1.354544 3.585071 3.732191 3.463634 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229185 9.969032 4.402174 5.654823 19 C 6.521445 2.334567 2.343047 4.864207 4.500106 20 C 7.398974 4.104898 2.352476 4.138057 4.650952 21 C 5.973863 3.810592 6.091199 4.213087 1.340094 22 C 1.716314 5.985014 10.141176 5.146608 5.883803 23 C 7.483055 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608316 11.130762 5.192945 6.600618 25 C 7.102605 5.362070 6.591697 4.030132 2.090827 26 C 4.703768 8.694873 12.429722 6.560415 7.735952 27 C 4.972217 8.030496 11.074023 4.902474 6.657866 28 C 6.076777 9.967105 13.534386 7.478988 8.745891 29 C 6.288667 9.391250 12.295560 6.070300 7.804930 30 C 6.760815 10.283004 13.476592 7.271035 8.779433 31 C 8.190625 11.677206 14.741434 8.498593 10.016717 32 H 2.769236 2.321600 6.056538 3.303139 4.109176 33 H 3.306482 3.873905 7.430265 2.592342 2.073600 34 H 3.422993 2.290404 6.337539 3.353696 2.059856 35 H 4.374091 4.941993 6.946094 2.526165 5.194452 36 H 4.778494 3.909653 5.457757 3.101847 5.179752 37 H 3.805948 4.594047 7.069448 3.843608 5.940973 38 H 5.231920 4.596123 6.387191 0.976271 2.455634 39 H 6.478656 4.487161 4.492454 2.333645 3.858015 40 H 6.916782 2.572489 2.607779 5.834775 5.199822 41 H 8.356737 5.187732 2.591753 4.761155 5.447666 42 H 5.871837 3.444826 6.125451 4.887055 2.129260 43 H 2.452044 6.797026 11.099762 6.190829 6.710566 44 H 8.040157 6.362242 7.082357 4.626337 3.132084 45 H 4.433534 8.668770 12.662245 7.058656 7.992165 46 H 4.901231 7.412121 10.154356 3.969099 5.991606 47 H 6.775763 10.824209 14.525661 8.518803 9.656919 48 H 7.110882 9.867808 12.417629 6.219872 8.098887 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670796 12.634137 0.000000 10 C 3.222641 2.980635 4.501279 10.366705 0.000000 11 C 2.493145 4.460059 5.940997 10.043772 1.559572 12 C 3.562869 2.435465 3.608121 10.394834 1.545835 13 C 4.666821 3.413790 4.407087 11.812867 1.534895 14 C 3.026742 5.387657 7.028653 10.100161 2.552841 15 C 1.294509 4.904986 6.494618 8.864854 2.558650 16 C 5.506865 4.293173 4.675502 12.903349 2.568647 17 C 5.500778 3.694423 4.729774 12.216770 2.550087 18 C 1.380420 6.004568 7.746937 6.860199 4.439605 19 C 6.837160 5.211064 5.222588 14.203278 3.858652 20 C 6.833219 4.715178 5.267829 13.572734 3.841501 21 C 6.035777 2.196546 1.321441 12.223748 3.607113 22 C 2.310345 6.499841 7.948112 7.763300 4.817951 23 C 7.385055 5.360196 5.476406 14.483158 4.324182 24 C 2.458987 6.711185 8.584839 5.385873 5.546770 25 C 6.394663 1.319648 1.353654 11.696613 4.131090 26 C 3.742798 7.899346 9.661415 4.826413 6.834965 27 C 2.834354 6.492455 8.547536 4.827817 5.598390 28 C 4.877159 8.749876 10.577854 3.505768 7.930681 29 C 4.217641 7.498835 9.567403 3.506602 6.889052 30 C 5.070201 8.573666 10.537608 2.591244 7.957279 31 C 6.469863 9.704566 11.673139 1.157465 9.278291 32 H 3.325009 4.972103 6.096202 10.932758 2.140261 33 H 2.945196 2.741991 4.156933 9.416521 2.159467 34 H 4.039383 3.306868 3.916439 11.073475 2.190109 35 H 2.798508 5.294897 7.175587 9.317543 2.829825 36 H 4.063079 5.511924 6.989035 11.063086 2.770565 37 H 3.260642 6.391977 7.985919 10.147349 3.500255 38 H 3.785164 1.939530 4.073108 9.695229 1.941837 39 H 5.283141 3.548278 4.969616 11.525015 2.716206 40 H 7.563692 6.044637 5.772668 15.036528 4.718822 41 H 7.581038 5.292648 5.856659 13.993377 4.713444 42 H 6.381440 3.225870 2.149558 12.822535 4.015811 43 H 3.352698 7.361575 8.691955 7.729668 5.837565 44 H 7.104135 2.100440 2.149791 11.865722 4.966003 45 H 4.102064 8.321307 9.927718 5.627697 7.128955 46 H 2.454159 5.734730 7.876273 5.645876 4.812117 47 H 5.842128 9.705197 11.457081 3.487609 8.911061 48 H 4.846324 7.621411 9.751916 3.488861 7.211327 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907443 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823988 4.481740 17 C 3.571354 3.638559 1.393810 3.636539 4.924494 18 C 3.676961 4.442300 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741254 4.799344 2.435528 4.689839 6.172156 21 C 4.906916 2.534533 3.630141 6.128940 5.435023 22 C 3.915956 4.588358 6.198477 4.752754 2.437039 23 C 5.062658 5.077193 2.789307 5.182696 6.521384 24 C 4.943722 5.557892 7.046797 5.336508 3.586237 25 C 5.647423 3.482279 4.228025 6.576756 6.158364 26 C 6.168892 6.702290 8.340927 6.600396 4.727597 27 C 5.221935 5.789626 7.053477 5.390250 4.121436 28 C 7.359263 7.823428 9.441743 7.676894 5.974097 29 C 6.582508 7.054504 8.321386 6.660297 5.505286 30 C 7.540191 7.980313 9.436510 7.705977 6.302365 31 C 8.919210 9.304559 10.739035 9.017144 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583525 34 H 2.762396 1.088455 2.830495 4.234386 3.119113 35 H 2.165341 4.181709 3.547710 1.089622 2.745671 36 H 2.173325 4.243844 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779309 3.761195 39 H 3.766050 3.875921 2.128356 3.651251 4.959474 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627213 5.708558 3.420823 5.398474 7.033815 42 H 5.097115 2.872669 3.943421 6.407543 5.614298 43 H 4.949953 5.468415 7.200701 5.791721 3.496113 44 H 6.495968 4.465831 5.024066 7.292690 6.998831 45 H 6.352818 6.887942 8.610019 6.898644 4.855075 46 H 4.569966 5.179268 6.204793 4.639656 3.714095 47 H 8.297602 8.730607 10.426657 8.647365 6.869665 48 H 7.045082 7.476957 8.566695 6.994270 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761322 4.310905 6.813601 4.518742 4.991476 22 C 6.653454 7.303323 1.365162 8.000750 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908483 7.807555 1.474510 9.259001 9.174057 25 C 4.884923 4.335531 7.259160 5.552315 5.060297 26 C 9.119628 9.163916 2.508819 10.482842 10.526053 27 C 8.102178 7.584421 2.482817 9.406181 8.956624 28 C 10.312638 10.156690 3.777598 11.669496 11.532985 29 C 9.421278 8.751562 3.760971 10.708809 10.114355 30 C 10.451521 9.975818 4.268980 11.775845 11.350078 31 C 11.800740 11.197001 5.702742 13.111169 12.562354 32 H 2.730161 3.848703 4.308640 3.954467 4.809365 33 H 4.129681 4.489619 3.621855 5.458313 5.741267 34 H 2.886230 4.123280 4.772273 4.158207 5.112108 35 H 4.556613 3.852608 4.095675 5.578572 5.003818 36 H 3.369190 3.012593 5.347121 4.151958 3.854501 37 H 4.537841 4.636411 4.297593 5.499076 5.579842 38 H 4.018975 2.901427 4.941877 5.074517 4.220425 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700236 4.808445 7.077991 4.385735 5.369795 43 H 7.573002 8.342654 2.208949 8.908596 9.588880 44 H 5.769249 4.883562 7.970894 6.332153 5.513935 45 H 9.243962 9.555125 2.738251 10.607674 10.889875 46 H 7.337890 6.623285 2.669538 8.598768 7.985531 47 H 11.244598 11.186992 4.651642 12.609343 12.561418 48 H 9.757895 8.831078 4.627893 10.992474 10.162630 21 22 23 24 25 21 C 0.000000 22 C 6.878595 0.000000 23 C 5.059397 8.842054 0.000000 24 C 7.796844 2.536422 9.799520 0.000000 25 C 2.090657 7.685065 5.603398 7.941572 0.000000 26 C 8.858019 3.024205 11.097964 1.399388 9.079907 27 C 7.926412 3.767810 9.757173 1.398642 7.711937 28 C 9.884307 4.405457 12.201771 2.419770 9.893009 29 C 9.055978 4.948762 10.991053 2.419813 8.649344 30 C 9.976871 5.208546 12.156850 2.794630 9.699900 31 C 11.201757 6.618674 13.431959 4.228409 10.773462 32 H 4.947216 4.215793 4.824630 5.691174 6.037781 33 H 3.195667 3.839073 6.118456 4.637744 3.873898 34 H 2.645965 4.605477 5.097898 6.031637 4.138473 35 H 6.406642 4.861295 5.736615 4.900058 6.528371 36 H 6.159563 5.777530 4.329355 6.398922 6.583051 37 H 7.008449 4.625872 5.935973 5.362749 7.594563 38 H 3.697148 5.684940 5.120541 5.623548 3.160193 39 H 4.698340 7.295133 3.367642 7.440010 4.283001 40 H 5.025308 8.494588 2.159903 9.968123 6.297046 41 H 5.777235 9.439750 2.140102 9.853653 5.528269 42 H 1.080585 6.936333 5.163047 8.177386 3.149565 43 H 7.617163 1.079287 9.813017 2.940813 8.493923 44 H 3.135119 8.509986 6.189960 8.513118 1.080679 45 H 9.031752 2.727613 11.339840 2.159958 9.481581 46 H 7.302304 4.030903 8.852343 2.142500 6.975226 47 H 10.748583 5.065559 13.191733 3.402125 10.819579 48 H 9.362557 5.889197 11.143585 3.402376 8.723552 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518858 8.387846 33 H 5.731783 4.917615 6.823773 6.153554 7.008322 34 H 7.067707 6.470519 8.280230 7.775349 8.595838 35 H 6.224282 4.701970 7.166604 5.886438 7.024689 36 H 7.680930 6.375562 8.741102 7.614167 8.715070 37 H 6.504489 5.571610 7.605648 6.821245 7.746800 38 H 6.955618 5.255129 7.803164 6.327452 7.532590 39 H 8.826254 7.037798 9.711298 8.112407 9.396685 40 H 11.132486 10.224386 12.368129 11.554370 12.564772 41 H 11.230628 9.507897 12.165841 10.588777 11.876846 42 H 9.167949 8.470861 10.274700 9.656049 10.499823 43 H 2.913649 4.308258 4.247042 5.307078 5.284609 44 H 9.651650 8.133033 10.353603 8.948732 10.033900 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327261 3.265165 0.000000 34 H 9.959624 2.608901 1.777350 0.000000 35 H 8.271474 3.056879 4.254527 4.738788 0.000000 36 H 9.999298 2.498745 4.718845 4.533597 1.773681 37 H 9.061969 2.475385 4.855803 4.874970 1.772259 38 H 8.700246 4.038326 2.603662 3.470057 3.477681 39 H 10.548637 4.311491 4.531880 4.585641 3.549686 40 H 13.927013 4.477943 6.132911 4.635491 6.447294 41 H 13.026641 5.789062 6.596796 6.113129 5.568033 42 H 11.771205 4.910165 3.575968 2.545159 6.840900 43 H 6.623869 5.149574 4.681494 5.390046 5.915652 44 H 11.009820 6.969149 4.770590 5.190582 7.126344 45 H 4.580014 6.836089 5.939929 7.091088 6.682255 46 H 4.595033 5.574950 4.423356 5.960516 3.854254 47 H 2.673218 8.949863 7.714402 9.121539 8.182241 48 H 2.673265 8.047485 6.637773 8.294695 6.107512 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163256 4.707225 2.416142 0.000000 40 H 4.955242 6.143330 6.051619 4.946092 0.000000 41 H 4.522482 6.287174 4.770826 2.497654 4.292754 42 H 6.428772 7.184701 4.526896 5.369509 4.672730 43 H 6.811775 5.584838 6.680568 8.355614 9.334181 44 H 7.266025 8.341989 3.683773 4.666421 7.111645 45 H 7.984706 6.706402 7.484899 9.329380 11.167913 46 H 5.552136 4.969955 4.337101 6.019844 9.470244 47 H 9.723130 8.513983 8.835239 10.768342 13.269630 48 H 7.863754 7.240236 6.406032 8.085235 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244335 0.000000 43 H 10.484358 7.601769 0.000000 44 H 5.792653 4.165204 9.321254 0.000000 45 H 11.664991 9.218120 2.253676 10.135914 0.000000 46 H 8.490693 7.914046 4.778578 7.370091 4.288527 47 H 13.215801 11.090498 4.696741 11.287944 2.452413 48 H 10.533781 10.054179 6.327488 8.902260 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994020567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2464 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1305 822. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000002941 -0.000002171 2 9 0.000000409 -0.000002127 -0.000000456 3 9 -0.000000227 0.000001313 0.000000396 4 8 -0.000000315 0.000001385 0.000000548 5 7 0.000000012 -0.000000960 0.000002889 6 7 0.000000232 -0.000000247 -0.000001404 7 7 -0.000000150 0.000000390 0.000003460 8 7 0.000000088 -0.000000924 0.000005116 9 7 -0.000000355 0.000002205 -0.000000649 10 6 0.000000054 0.000000110 0.000000208 11 6 0.000000138 -0.000000330 -0.000001466 12 6 0.000000188 -0.000001193 0.000001288 13 6 -0.000000076 0.000000454 0.000000104 14 6 -0.000000077 0.000000961 -0.000002683 15 6 0.000000197 -0.000001010 -0.000001447 16 6 0.000000049 -0.000000792 0.000000185 17 6 -0.000000392 0.000001892 0.000000532 18 6 0.000000104 -0.000001147 -0.000001737 19 6 0.000000149 -0.000000445 0.000000028 20 6 -0.000000492 0.000002171 0.000000662 21 6 0.000000229 -0.000001686 0.000003881 22 6 0.000000622 -0.000002618 -0.000001855 23 6 -0.000000218 0.000001048 0.000000161 24 6 0.000000169 -0.000000433 -0.000001402 25 6 -0.000000308 0.000000262 0.000005104 26 6 0.000000340 -0.000001263 -0.000001723 27 6 -0.000000196 0.000001075 -0.000000897 28 6 0.000000139 -0.000000600 -0.000001498 29 6 -0.000000265 0.000001747 -0.000000637 30 6 -0.000000107 0.000000958 -0.000001075 31 6 -0.000000378 0.000001579 -0.000000746 32 1 0.000000294 -0.000001249 -0.000001875 33 1 0.000000209 -0.000001343 0.000001378 34 1 0.000000382 -0.000002339 0.000000966 35 1 -0.000000289 0.000001927 -0.000002288 36 1 -0.000000183 0.000001473 -0.000002598 37 1 -0.000000009 0.000000664 -0.000003803 38 1 -0.000000309 0.000001515 0.000001739 39 1 -0.000000528 0.000002764 0.000000798 40 1 0.000000248 -0.000001371 -0.000000260 41 1 -0.000000662 0.000003330 0.000000877 42 1 0.000000390 -0.000002771 0.000003513 43 1 0.000000755 -0.000003556 -0.000002148 44 1 -0.000000399 0.000001165 0.000005827 45 1 0.000000518 -0.000002426 -0.000002152 46 1 -0.000000304 0.000001684 -0.000000623 47 1 0.000000293 -0.000001216 -0.000001791 48 1 -0.000000544 0.000002914 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -3.50D-11 DEPred=-2.68D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00141 0.00266 0.00304 0.00374 0.00557 Eigenvalues --- 0.00775 0.01016 0.01300 0.01533 0.01582 Eigenvalues --- 0.01853 0.01913 0.02058 0.02119 0.02147 Eigenvalues --- 0.02174 0.02186 0.02202 0.02217 0.02223 Eigenvalues --- 0.02233 0.02238 0.02265 0.02272 0.02290 Eigenvalues --- 0.02305 0.02308 0.02318 0.02369 0.02516 Eigenvalues --- 0.02538 0.02888 0.03016 0.03424 0.03928 Eigenvalues --- 0.04922 0.05058 0.05517 0.05583 0.05688 Eigenvalues --- 0.05849 0.05897 0.06672 0.06982 0.07452 Eigenvalues --- 0.07702 0.08246 0.08375 0.09418 0.12435 Eigenvalues --- 0.14462 0.14961 0.15685 0.15982 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16015 0.16016 Eigenvalues --- 0.16082 0.16107 0.16129 0.16672 0.17359 Eigenvalues --- 0.18079 0.19345 0.20759 0.21955 0.22403 Eigenvalues --- 0.22729 0.23142 0.23812 0.23960 0.24311 Eigenvalues --- 0.24561 0.24655 0.24899 0.25002 0.25027 Eigenvalues --- 0.25271 0.25839 0.26337 0.26947 0.27659 Eigenvalues --- 0.28395 0.29619 0.30260 0.31246 0.31787 Eigenvalues --- 0.32404 0.32610 0.34153 0.34576 0.34707 Eigenvalues --- 0.34806 0.34846 0.35002 0.35157 0.35412 Eigenvalues --- 0.35515 0.35539 0.35622 0.35650 0.35701 Eigenvalues --- 0.35710 0.35763 0.35838 0.36122 0.36227 Eigenvalues --- 0.36755 0.40776 0.42295 0.42751 0.42930 Eigenvalues --- 0.43371 0.44796 0.45972 0.46338 0.46747 Eigenvalues --- 0.47155 0.47551 0.47876 0.48148 0.48336 Eigenvalues --- 0.48832 0.49930 0.50299 0.51598 0.52478 Eigenvalues --- 0.53065 0.54979 0.55916 0.56544 0.61839 Eigenvalues --- 0.63869 0.67142 1.29792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.35053406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41485037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 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0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.682479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742097 2.564959 2 9 0 -3.544090 -1.096308 1.742071 3 9 0 -7.012071 -1.095456 -1.396287 4 8 0 -0.865235 0.259252 -1.277718 5 7 0 -2.115861 2.041383 0.697995 6 7 0 1.541440 -1.027595 0.241457 7 7 0 -1.825201 2.732956 -0.428577 8 7 0 -3.466547 3.760643 0.715335 9 7 0 8.631455 0.989101 -1.646298 10 6 0 -1.554564 -0.222017 -0.147399 11 6 0 -0.891111 -1.573632 0.259089 12 6 0 -1.418859 0.803649 1.001164 13 6 0 -3.034125 -0.459192 -0.479891 14 6 0 -0.807399 -2.533732 -0.931439 15 6 0 0.474801 -1.398873 0.874060 16 6 0 -3.958746 -0.882447 0.470413 17 6 0 -3.520404 -0.262425 -1.771216 18 6 0 2.647325 -0.984042 1.066490 19 6 0 -5.295155 -1.103958 0.198077 20 6 0 -4.854924 -0.471516 -2.097399 21 6 0 -3.096807 2.668760 1.361315 22 6 0 2.403780 -1.338320 2.362191 23 6 0 -5.719133 -0.888643 -1.101614 24 6 0 3.943459 -0.568810 0.499216 25 6 0 -2.662880 3.751176 -0.373889 26 6 0 5.124089 -0.627932 1.248152 27 6 0 4.002211 -0.102751 -0.818182 28 6 0 6.330486 -0.227885 0.702083 29 6 0 5.204154 0.298935 -1.375127 30 6 0 6.375550 0.238909 -0.615448 31 6 0 7.623700 0.653848 -1.186124 32 1 0 -1.536252 -2.013696 1.023188 33 1 0 -0.361585 1.030399 1.145486 34 1 0 -1.833001 0.414645 1.929548 35 1 0 -0.149582 -2.126555 -1.698745 36 1 0 -1.795154 -2.698600 -1.365872 37 1 0 -0.410396 -3.497924 -0.606855 38 1 0 -1.056859 1.213247 -1.356960 39 1 0 -2.821400 0.056151 -2.533928 40 1 0 -5.975928 -1.431717 0.973069 41 1 0 -5.224430 -0.316804 -3.103690 42 1 0 -3.499178 2.303534 2.295324 43 1 0 3.089954 -1.379102 3.194274 44 1 0 -2.689059 4.508816 -1.144060 45 1 0 5.108155 -0.995911 2.267403 46 1 0 3.089249 -0.058934 -1.398324 47 1 0 7.239658 -0.278078 1.289784 48 1 0 5.240061 0.660368 -2.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623215 4.258279 6.295466 0.000000 5 N 5.099217 3.602088 6.180506 2.939983 0.000000 6 N 2.557090 5.302752 8.709154 3.123452 4.796134 7 N 5.967307 4.725416 6.518959 2.785998 1.353484 8 N 7.173822 4.964895 6.372707 4.795709 2.186438 9 N 9.345741 12.809133 15.783782 9.531823 11.050240 10 C 3.869026 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690744 2.945402 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086970 6.386131 2.814962 5.029791 15 C 1.746878 4.122678 7.829418 3.029063 4.310207 16 C 5.222991 1.354544 3.585071 3.732191 3.463639 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229176 9.969032 4.402177 5.654814 19 C 6.521438 2.334567 2.343047 4.864207 4.500111 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973861 3.810613 6.091221 4.213092 1.340094 22 C 1.716314 5.985004 10.141172 5.146613 5.883799 23 C 7.483050 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608307 11.130764 5.192948 6.600604 25 C 7.102607 5.362082 6.591707 4.030133 2.090827 26 C 4.703768 8.694864 12.429722 6.560420 7.735941 27 C 4.972217 8.030487 11.074027 4.902474 6.657846 28 C 6.076777 9.967096 13.534388 7.478991 8.745877 29 C 6.288667 9.391241 12.295565 6.070300 7.804907 30 C 6.760815 10.282994 13.476596 7.271037 8.779414 31 C 8.190625 11.677197 14.741439 8.498594 10.016696 32 H 2.769235 2.321596 6.056535 3.303138 4.109180 33 H 3.306484 3.873905 7.430265 2.592345 2.073601 34 H 3.422994 2.290404 6.337534 3.353696 2.059856 35 H 4.374088 4.941995 6.946107 2.526162 5.194451 36 H 4.778493 3.909659 5.457767 3.101839 5.179752 37 H 3.805946 4.594046 7.069453 3.843606 5.940973 38 H 5.231926 4.596124 6.387191 0.976272 2.455633 39 H 6.478658 4.487161 4.492454 2.333644 3.858012 40 H 6.916773 2.572489 2.607779 5.834776 5.199828 41 H 8.356736 5.187733 2.591753 4.761155 5.447665 42 H 5.871832 3.444856 6.125483 4.887062 2.129260 43 H 2.452044 6.797015 11.099757 6.190835 6.710562 44 H 8.040159 6.362252 7.082366 4.626337 3.132084 45 H 4.433534 8.668760 12.662243 7.058662 7.992159 46 H 4.901231 7.412113 10.154361 3.969097 5.991582 47 H 6.775763 10.824199 14.525662 8.518807 9.656907 48 H 7.110881 9.867800 12.417637 6.219870 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670779 12.634097 0.000000 10 C 3.222639 2.980632 4.501286 10.366701 0.000000 11 C 2.493145 4.460056 5.941004 10.043772 1.559572 12 C 3.562861 2.435466 3.608121 10.394819 1.545835 13 C 4.666822 3.413786 4.407103 11.812867 1.534895 14 C 3.026744 5.387651 7.028662 10.100166 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293173 4.675525 12.903345 2.568647 17 C 5.500782 3.694415 4.729790 12.216776 2.550087 18 C 1.380419 6.004563 7.746920 6.860199 4.439603 19 C 6.837159 5.211063 5.222615 14.203277 3.858652 20 C 6.833224 4.715171 5.267850 13.572742 3.841501 21 C 6.035765 2.196546 1.321441 12.223712 3.607121 22 C 2.310345 6.499842 7.948100 7.763299 4.817952 23 C 7.385057 5.360192 5.476432 14.483162 4.324182 24 C 2.458987 6.711176 8.584816 5.385873 5.546768 25 C 6.394655 1.319648 1.353653 11.696585 4.131093 26 C 3.742798 7.899342 9.661392 4.826413 6.834964 27 C 2.834355 6.492438 8.547505 4.827817 5.598386 28 C 4.877159 8.749868 10.577825 3.505768 7.930679 29 C 4.217641 7.498816 9.567367 3.506602 6.889047 30 C 5.070201 8.573652 10.537574 2.591244 7.957276 31 C 6.469863 9.704550 11.673102 1.157465 9.278288 32 H 3.325009 4.972103 6.096212 10.932758 2.140262 33 H 2.945185 2.741996 4.156928 9.416503 2.159467 34 H 4.039376 3.306868 3.916439 11.073460 2.190108 35 H 2.798509 5.294891 7.175593 9.317547 2.829825 36 H 4.063080 5.511916 6.989049 11.063089 2.770563 37 H 3.260647 6.391973 7.985928 10.147359 3.500255 38 H 3.785164 1.939525 4.073110 9.695225 1.941837 39 H 5.283147 3.548267 4.969626 11.525024 2.716205 40 H 7.563689 6.044638 5.772697 15.036525 4.718822 41 H 7.581044 5.292639 5.856679 13.993389 4.713444 42 H 6.381427 3.225870 2.149558 12.822495 4.015822 43 H 3.352698 7.361577 8.691941 7.729667 5.837566 44 H 7.104128 2.100440 2.149791 11.865693 4.966004 45 H 4.102063 8.321309 9.927701 5.627697 7.128956 46 H 2.454160 5.734708 7.876242 5.645876 4.812111 47 H 5.842128 9.705192 11.457054 3.487609 8.911059 48 H 4.846325 7.621387 9.751877 3.488861 7.211321 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823992 4.481737 17 C 3.571356 3.638557 1.393810 3.636545 4.924497 18 C 3.676961 4.442292 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843554 5.816900 20 C 4.741256 4.799342 2.435528 4.689846 6.172158 21 C 4.906922 2.534533 3.630158 6.128950 5.435019 22 C 3.915956 4.588354 6.198476 4.752755 2.437039 23 C 5.062659 5.077192 2.789307 5.182703 6.521383 24 C 4.943722 5.557882 7.046797 5.336510 3.586237 25 C 5.647425 3.482280 4.228032 6.576758 6.158362 26 C 6.168891 6.702282 8.340927 6.600397 4.727596 27 C 5.221935 5.789610 7.053476 5.390255 4.121436 28 C 7.359263 7.823418 9.441743 7.676896 5.974097 29 C 6.582509 7.054487 8.321385 6.660303 5.505286 30 C 7.540191 7.980299 9.436510 7.705981 6.302365 31 C 8.919211 9.304544 10.739035 9.017149 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583520 34 H 2.762396 1.088455 2.830491 4.234386 3.119110 35 H 2.165341 4.181706 3.547717 1.089622 2.745670 36 H 2.173325 4.243843 2.708314 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779306 3.761197 39 H 3.766052 3.875919 2.128356 3.651255 4.959478 40 H 5.136660 5.075877 3.422148 5.617408 6.451572 41 H 5.627215 5.708556 3.420823 5.398482 7.033819 42 H 5.097125 2.872669 3.943442 6.407559 5.614295 43 H 4.949953 5.468412 7.200699 5.791722 3.496113 44 H 6.495969 4.465832 5.024071 7.292690 6.998829 45 H 6.352817 6.887938 8.610019 6.898642 4.855075 46 H 4.569967 5.179250 6.204792 4.639663 3.714096 47 H 8.297602 8.730599 10.426657 8.647366 6.869665 48 H 7.045083 7.476939 8.566695 6.994277 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827459 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761344 4.310920 6.813585 4.518766 4.991494 22 C 6.653448 7.303325 1.365162 8.000744 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908478 7.807560 1.474510 9.258998 9.174062 25 C 4.884933 4.335535 7.259150 5.552327 5.060304 26 C 9.119623 9.163920 2.508819 10.482838 10.526057 27 C 8.102175 7.584426 2.482817 9.406180 8.956631 28 C 10.312634 10.156695 3.777598 11.669493 11.532990 29 C 9.421274 8.751567 3.760971 10.708808 10.114362 30 C 10.451517 9.975823 4.268980 11.775843 11.350085 31 C 11.800736 11.197007 5.702742 13.111168 12.562362 32 H 2.730158 3.848701 4.308639 3.954464 4.809363 33 H 4.129681 4.489620 3.621844 5.458312 5.741267 34 H 2.886227 4.123276 4.772265 4.158203 5.112104 35 H 4.556619 3.852619 4.095674 5.578581 5.003831 36 H 3.369197 3.012597 5.347121 4.151967 3.854508 37 H 4.537843 4.636415 4.297597 5.499079 5.579848 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700266 4.808466 7.077971 4.385769 5.369820 43 H 7.572995 8.342655 2.208949 8.908589 9.588880 44 H 5.769258 4.883564 7.970886 6.332163 5.513940 45 H 9.243957 9.555129 2.738251 10.607669 10.889878 46 H 7.337887 6.623291 2.669538 8.598768 7.985538 47 H 11.244593 11.186997 4.651642 12.609339 12.561423 48 H 9.757892 8.831084 4.627893 10.992474 10.162639 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059419 8.842051 0.000000 24 C 7.796821 2.536422 9.799522 0.000000 25 C 2.090657 7.685060 5.603408 7.941556 0.000000 26 C 8.857997 3.024205 11.097965 1.399388 9.079895 27 C 7.926383 3.767809 9.757177 1.398642 7.711913 28 C 9.884280 4.405457 12.201772 2.419770 9.892991 29 C 9.055945 4.948762 10.991057 2.419813 8.649316 30 C 9.976839 5.208546 12.156853 2.794630 9.699876 31 C 11.201723 6.618674 13.431962 4.228409 10.773435 32 H 4.947227 4.215793 4.824627 5.691174 6.037786 33 H 3.195661 3.839068 6.118456 4.637730 3.873898 34 H 2.645965 4.605472 5.097894 6.031627 4.138473 35 H 6.406648 4.861293 5.736627 4.900059 6.528371 36 H 6.159578 5.777530 4.329364 6.398924 6.583053 37 H 7.008458 4.625874 5.935977 5.362756 7.594565 38 H 3.697151 5.684945 5.120541 5.623548 3.160192 39 H 4.698350 7.295138 3.367642 7.440017 4.283002 40 H 5.025334 8.494580 2.159903 9.968118 6.297060 41 H 5.777252 9.439753 2.140102 9.853660 5.528274 42 H 1.080585 6.936316 5.163078 8.177359 3.149564 43 H 7.617148 1.079287 9.813013 2.940813 8.493918 44 H 3.135119 8.509983 6.189968 8.513104 1.080679 45 H 9.031734 2.727613 11.339839 2.159958 9.481574 46 H 7.302274 4.030902 8.852347 2.142500 6.975199 47 H 10.748557 5.065559 13.191734 3.402125 10.819564 48 H 9.362521 5.889197 11.143590 3.402376 8.723519 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518859 8.387846 33 H 5.731773 4.917595 6.823760 6.153534 7.008305 34 H 7.067699 6.470504 8.280220 7.775334 8.595825 35 H 6.224281 4.701974 7.166604 5.886443 7.024692 36 H 7.680931 6.375566 8.741104 7.614171 8.715073 37 H 6.504492 5.571621 7.605653 6.821257 7.746809 38 H 6.955621 5.255124 7.803165 6.327447 7.532588 39 H 8.826261 7.037806 9.711306 8.112415 9.396694 40 H 11.132480 10.224382 12.368123 11.554368 12.564768 41 H 11.230635 9.507906 12.165850 10.588788 11.876856 42 H 9.167921 8.470830 10.274667 9.656014 10.499787 43 H 2.913649 4.308258 4.247042 5.307077 5.284608 44 H 9.651639 8.133010 10.353588 8.948704 10.033877 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327243 3.265166 0.000000 34 H 9.959610 2.608905 1.777350 0.000000 35 H 8.271477 3.056879 4.254522 4.738787 0.000000 36 H 9.999301 2.498746 4.718842 4.533599 1.773681 37 H 9.061979 2.475384 4.855800 4.874971 1.772259 38 H 8.700243 4.038326 2.603666 3.470057 3.477678 39 H 10.548646 4.311490 4.531880 4.585637 3.549697 40 H 13.927009 4.477939 6.132911 4.635488 6.447302 41 H 13.026653 5.789060 6.596796 6.113124 5.568047 42 H 11.771166 4.910181 3.575960 2.545160 6.840911 43 H 6.623868 5.149573 4.681490 5.390042 5.915650 44 H 11.009794 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836088 5.939923 7.091083 6.682252 46 H 4.595033 5.574950 4.423333 5.960500 3.854262 47 H 2.673218 8.949862 7.714391 9.121530 8.182240 48 H 2.673265 8.047486 6.637750 8.294678 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814115 0.000000 39 H 3.163256 4.707229 2.416140 0.000000 40 H 4.955251 6.143332 6.051620 4.946092 0.000000 41 H 4.522488 6.287180 4.770825 2.497654 4.292754 42 H 6.428794 7.184715 4.526900 5.369523 4.672767 43 H 6.811775 5.584840 6.680574 8.355619 9.334171 44 H 7.266024 8.341989 3.683772 4.666419 7.111657 45 H 7.984705 6.706402 7.484904 9.329387 11.167906 46 H 5.552142 4.969969 4.337092 6.019852 9.470242 47 H 9.723130 8.513987 8.835242 10.768351 13.269624 48 H 7.863760 7.240250 6.406023 8.085244 11.896553 41 42 43 44 45 41 H 0.000000 42 H 6.244358 0.000000 43 H 10.484360 7.601749 0.000000 44 H 5.792656 4.165204 9.321251 0.000000 45 H 11.664997 9.218096 2.253677 10.135909 0.000000 46 H 8.490703 7.914016 4.778577 7.370063 4.288527 47 H 13.215809 11.090465 4.696741 11.287931 2.452413 48 H 10.533794 10.054142 6.327487 8.902227 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993448723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2411 907. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000002907 -0.000001990 2 9 0.000000417 -0.000002150 -0.000000355 3 9 -0.000000260 0.000001296 0.000000351 4 8 -0.000000300 0.000001424 0.000000603 5 7 0.000000067 -0.000000891 0.000002967 6 7 0.000000118 -0.000000238 -0.000001499 7 7 0.000000003 0.000000467 0.000003761 8 7 -0.000000155 -0.000001074 0.000005129 9 7 -0.000000415 0.000002156 -0.000000625 10 6 -0.000000105 0.000000121 0.000000131 11 6 0.000000091 -0.000000388 -0.000001515 12 6 0.000000149 -0.000001195 0.000001334 13 6 -0.000000118 0.000000372 0.000000321 14 6 -0.000000117 0.000001036 -0.000002609 15 6 0.000000179 -0.000001021 -0.000001594 16 6 0.000000130 -0.000000660 -0.000000269 17 6 -0.000000322 0.000001851 0.000000636 18 6 0.000000306 -0.000001162 -0.000001513 19 6 0.000000175 -0.000000456 0.000000037 20 6 -0.000000401 0.000002203 0.000000577 21 6 0.000000183 -0.000001730 0.000003770 22 6 0.000000532 -0.000002632 -0.000001982 23 6 -0.000000251 0.000001001 0.000000372 24 6 0.000000124 -0.000000433 -0.000001397 25 6 -0.000000230 0.000000332 0.000004934 26 6 0.000000271 -0.000001257 -0.000001688 27 6 -0.000000168 0.000001051 -0.000000877 28 6 0.000000189 -0.000000597 -0.000001446 29 6 -0.000000387 0.000001734 -0.000000771 30 6 -0.000000193 0.000000888 -0.000000960 31 6 -0.000000148 0.000001685 -0.000000866 32 1 0.000000314 -0.000001248 -0.000001884 33 1 0.000000214 -0.000001353 0.000001346 34 1 0.000000433 -0.000002265 0.000000958 35 1 -0.000000284 0.000001907 -0.000002308 36 1 -0.000000181 0.000001474 -0.000002592 37 1 0.000000006 0.000000654 -0.000003808 38 1 -0.000000312 0.000001464 0.000001709 39 1 -0.000000568 0.000002775 0.000000766 40 1 0.000000254 -0.000001365 -0.000000256 41 1 -0.000000666 0.000003329 0.000000846 42 1 0.000000414 -0.000002798 0.000003437 43 1 0.000000721 -0.000003564 -0.000002160 44 1 -0.000000407 0.000001183 0.000005844 45 1 0.000000530 -0.000002389 -0.000002153 46 1 -0.000000288 0.000001681 -0.000000643 47 1 0.000000293 -0.000001206 -0.000001778 48 1 -0.000000530 0.000002895 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000065 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 3.32D-11 DEPred=-4.68D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00124 0.00177 0.00334 0.00349 0.00588 Eigenvalues --- 0.00696 0.01022 0.01326 0.01536 0.01569 Eigenvalues --- 0.01847 0.01919 0.02061 0.02120 0.02145 Eigenvalues --- 0.02174 0.02186 0.02204 0.02215 0.02223 Eigenvalues --- 0.02234 0.02239 0.02265 0.02271 0.02287 Eigenvalues --- 0.02304 0.02309 0.02318 0.02371 0.02514 Eigenvalues --- 0.02534 0.02903 0.02966 0.03342 0.03932 Eigenvalues --- 0.04945 0.05069 0.05516 0.05599 0.05689 Eigenvalues --- 0.05904 0.05965 0.06706 0.07110 0.07460 Eigenvalues --- 0.07709 0.08321 0.08571 0.09408 0.12590 Eigenvalues --- 0.14890 0.15084 0.15818 0.15984 0.16001 Eigenvalues --- 0.16001 0.16003 0.16010 0.16015 0.16015 Eigenvalues --- 0.16091 0.16100 0.16140 0.16682 0.17451 Eigenvalues --- 0.18155 0.19338 0.21040 0.21968 0.22431 Eigenvalues --- 0.22762 0.23209 0.23808 0.24112 0.24353 Eigenvalues --- 0.24386 0.24668 0.24937 0.24995 0.25043 Eigenvalues --- 0.25421 0.25830 0.26350 0.26996 0.27679 Eigenvalues --- 0.28653 0.29604 0.30267 0.31574 0.31934 Eigenvalues --- 0.32521 0.33166 0.34320 0.34579 0.34704 Eigenvalues --- 0.34788 0.34841 0.35052 0.35183 0.35494 Eigenvalues --- 0.35518 0.35571 0.35620 0.35658 0.35703 Eigenvalues --- 0.35715 0.35771 0.35845 0.36214 0.36241 Eigenvalues --- 0.36740 0.40744 0.42271 0.42890 0.43222 Eigenvalues --- 0.43366 0.45154 0.46001 0.46297 0.46872 Eigenvalues --- 0.47176 0.47392 0.47954 0.48157 0.48320 Eigenvalues --- 0.48847 0.49867 0.50342 0.51540 0.52920 Eigenvalues --- 0.53351 0.55088 0.55687 0.56509 0.62033 Eigenvalues --- 0.63871 0.67102 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.12101487D-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: 0.21706 0.78294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 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D96 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.863159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742093 2.564959 2 9 0 -3.544093 -1.096309 1.742069 3 9 0 -7.012067 -1.095457 -1.396297 4 8 0 -0.865233 0.259260 -1.277713 5 7 0 -2.115866 2.041383 0.698004 6 7 0 1.541442 -1.027593 0.241456 7 7 0 -1.825203 2.732962 -0.428563 8 7 0 -3.466564 3.760634 0.715341 9 7 0 8.631459 0.989086 -1.646307 10 6 0 -1.554564 -0.222013 -0.147396 11 6 0 -0.891110 -1.573628 0.259089 12 6 0 -1.418861 0.803650 1.001170 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807398 -2.533727 -0.931439 15 6 0 0.474803 -1.398869 0.874061 16 6 0 -3.958746 -0.882446 0.470410 17 6 0 -3.520400 -0.262421 -1.771217 18 6 0 2.647327 -0.984040 1.066489 19 6 0 -5.295154 -1.103958 0.198071 20 6 0 -4.854919 -0.471513 -2.097404 21 6 0 -3.096821 2.668750 1.361319 22 6 0 2.403781 -1.338316 2.362191 23 6 0 -5.719130 -0.888642 -1.101621 24 6 0 3.943461 -0.568811 0.499214 25 6 0 -2.662889 3.751176 -0.373877 26 6 0 5.124088 -0.627916 1.248156 27 6 0 4.002217 -0.102771 -0.818190 28 6 0 6.330486 -0.227873 0.702085 29 6 0 5.204160 0.298911 -1.375137 30 6 0 6.375553 0.238901 -0.615454 31 6 0 7.623704 0.653836 -1.186131 32 1 0 -1.536250 -2.013693 1.023188 33 1 0 -0.361588 1.030402 1.145493 34 1 0 -1.833003 0.414643 1.929553 35 1 0 -0.149582 -2.126548 -1.698746 36 1 0 -1.795153 -2.698595 -1.365872 37 1 0 -0.410393 -3.497919 -0.606858 38 1 0 -1.056858 1.213255 -1.356952 39 1 0 -2.821395 0.056158 -2.533927 40 1 0 -5.975929 -1.431719 0.973061 41 1 0 -5.224423 -0.316800 -3.103694 42 1 0 -3.499196 2.303518 2.295324 43 1 0 3.089956 -1.379100 3.194273 44 1 0 -2.689068 4.508819 -1.144046 45 1 0 5.108153 -0.995879 2.267413 46 1 0 3.089256 -0.058966 -1.398337 47 1 0 7.239656 -0.278052 1.289790 48 1 0 5.240069 0.660329 -2.396332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623212 4.258279 6.295466 0.000000 5 N 5.099214 3.602084 6.180505 2.939983 0.000000 6 N 2.557090 5.302756 8.709153 3.123451 4.796139 7 N 5.967303 4.725414 6.518961 2.786000 1.353484 8 N 7.173821 4.964884 6.372694 4.795707 2.186438 9 N 9.345742 12.809139 15.783780 9.531824 11.050254 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076586 6.358857 2.392051 3.842002 12 C 3.690741 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086969 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029062 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229180 9.969032 4.402176 5.654818 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973860 3.810603 6.091211 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146610 5.883800 23 C 7.483052 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608312 11.130764 5.192948 6.600612 25 C 7.102604 5.362076 6.591702 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560416 7.735940 27 C 4.972217 8.030494 11.074027 4.902478 6.657866 28 C 6.076777 9.967099 13.534387 7.478989 8.745879 29 C 6.288667 9.391248 12.295564 6.070304 7.804928 30 C 6.760815 10.283000 13.476594 7.271037 8.779426 31 C 8.190625 11.677202 14.741437 8.498595 10.016710 32 H 2.769235 2.321598 6.056536 3.303139 4.109178 33 H 3.306481 3.873905 7.430265 2.592343 2.073600 34 H 3.422991 2.290404 6.337537 3.353696 2.059856 35 H 4.374089 4.941994 6.946101 2.526164 5.194452 36 H 4.778494 3.909656 5.457762 3.101843 5.179752 37 H 3.805948 4.594046 7.069450 3.843607 5.940973 38 H 5.231922 4.596124 6.387191 0.976271 2.455634 39 H 6.478656 4.487161 4.492454 2.333644 3.858013 40 H 6.916777 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447666 42 H 5.871832 3.444841 6.125468 4.887059 2.129260 43 H 2.452044 6.797020 11.099759 6.190832 6.710562 44 H 8.040156 6.362247 7.082362 4.626337 3.132084 45 H 4.433534 8.668761 12.662243 7.058656 7.992149 46 H 4.901231 7.412122 10.154361 3.969106 5.991611 47 H 6.775763 10.824202 14.525661 8.518803 9.656904 48 H 7.110882 9.867808 12.417635 6.219877 8.098889 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670791 12.634121 0.000000 10 C 3.222641 2.980634 4.501282 10.366704 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562866 2.435466 3.608121 10.394829 1.545835 13 C 4.666822 3.413788 4.407095 11.812868 1.534895 14 C 3.026742 5.387654 7.028658 10.100162 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293173 4.675514 12.903348 2.568647 17 C 5.500781 3.694419 4.729782 12.216774 2.550087 18 C 1.380420 6.004565 7.746928 6.860199 4.439604 19 C 6.837160 5.211064 5.222602 14.203279 3.858652 20 C 6.833222 4.715174 5.267840 13.572739 3.841501 21 C 6.035771 2.196546 1.321441 12.223733 3.607117 22 C 2.310345 6.499840 7.948104 7.763300 4.817951 23 C 7.385056 5.360194 5.476420 14.483161 4.324182 24 C 2.458987 6.711181 8.584828 5.385873 5.546769 25 C 6.394660 1.319648 1.353654 11.696603 4.131092 26 C 3.742799 7.899337 9.661396 4.826413 6.834962 27 C 2.834354 6.492458 8.547532 4.827817 5.598392 28 C 4.877159 8.749867 10.577833 3.505768 7.930679 29 C 4.217641 7.498836 9.567396 3.506602 6.889053 30 C 5.070201 8.573661 10.537594 2.591244 7.957278 31 C 6.469863 9.704561 11.673124 1.157465 9.278291 32 H 3.325009 4.972103 6.096207 10.932758 2.140261 33 H 2.945191 2.741994 4.156930 9.416515 2.159467 34 H 4.039380 3.306868 3.916439 11.073470 2.190109 35 H 2.798508 5.294894 7.175591 9.317543 2.829826 36 H 4.063079 5.511920 6.989042 11.063086 2.770564 37 H 3.260645 6.391975 7.985924 10.147353 3.500255 38 H 3.785164 1.939528 4.073110 9.695229 1.941837 39 H 5.283144 3.548272 4.969621 11.525020 2.716206 40 H 7.563691 6.044638 5.772683 15.036528 4.718822 41 H 7.581041 5.292643 5.856669 13.993384 4.713444 42 H 6.381434 3.225870 2.149558 12.822518 4.015817 43 H 3.352698 7.361575 8.691946 7.729668 5.837565 44 H 7.104132 2.100440 2.149791 11.865712 4.966003 45 H 4.102064 8.321295 9.927694 5.627697 7.128952 46 H 2.454158 5.734739 7.876278 5.645876 4.812120 47 H 5.842129 9.705185 11.457056 3.487609 8.911058 48 H 4.846324 7.621416 9.751915 3.488861 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442296 5.911484 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630150 6.128945 5.435021 22 C 3.915956 4.588355 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557887 7.046798 5.336509 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168892 6.702281 8.340926 6.600400 4.727597 27 C 5.221934 5.789625 7.053479 5.390247 4.121436 28 C 7.359263 7.823419 9.441742 7.676898 5.974098 29 C 6.582508 7.054503 8.321388 6.660295 5.505286 30 C 7.540191 7.980308 9.436511 7.705979 6.302365 31 C 8.919210 9.304554 10.739036 9.017145 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761196 39 H 3.766052 3.875920 2.128356 3.651253 4.959476 40 H 5.136660 5.075877 3.422148 5.617406 6.451575 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097120 2.872669 3.943432 6.407551 5.614296 43 H 4.949953 5.468413 7.200700 5.791722 3.496113 44 H 6.495969 4.465832 5.024068 7.292690 6.998830 45 H 6.352819 6.887931 8.610016 6.898650 4.855076 46 H 4.569965 5.179273 6.204797 4.639650 3.714095 47 H 8.297603 8.730596 10.426655 8.647370 6.869666 48 H 7.045082 7.476959 8.566699 6.994266 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310913 6.813592 4.518755 4.991485 22 C 6.653450 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908481 7.807558 1.474510 9.259000 9.174060 25 C 4.884928 4.335533 7.259155 5.552321 5.060301 26 C 9.119624 9.163917 2.508819 10.482839 10.526054 27 C 8.102179 7.584426 2.482817 9.406183 8.956630 28 C 10.312635 10.156692 3.777598 11.669493 11.532987 29 C 9.421278 8.751567 3.760971 10.708810 10.114361 30 C 10.451519 9.975822 4.268980 11.775844 11.350083 31 C 11.800739 11.197005 5.702742 13.111169 12.562359 32 H 2.730159 3.848702 4.308639 3.954466 4.809364 33 H 4.129681 4.489620 3.621849 5.458313 5.741267 34 H 2.886229 4.123278 4.772269 4.158205 5.112106 35 H 4.556617 3.852615 4.095674 5.578577 5.003825 36 H 3.369194 3.012595 5.347121 4.151963 3.854505 37 H 4.537842 4.636413 4.297596 5.499077 5.579845 38 H 4.018976 2.901427 4.941878 5.074518 4.220425 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700252 4.808456 7.077981 4.385753 5.369808 43 H 7.572998 8.342655 2.208949 8.908592 9.588879 44 H 5.769254 4.883563 7.970890 6.332158 5.513937 45 H 9.243957 9.555125 2.738252 10.607669 10.889875 46 H 7.337893 6.623292 2.669538 8.598771 7.985538 47 H 11.244594 11.186994 4.651642 12.609340 12.561420 48 H 9.757897 8.831085 4.627893 10.992477 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059408 8.842052 0.000000 24 C 7.796833 2.536422 9.799521 0.000000 25 C 2.090657 7.685061 5.603403 7.941564 0.000000 26 C 8.858001 3.024204 11.097964 1.399388 9.079893 27 C 7.926408 3.767810 9.757177 1.398642 7.711937 28 C 9.884288 4.405457 12.201771 2.419770 9.892994 29 C 9.055972 4.948763 10.991057 2.419813 8.649342 30 C 9.976857 5.208546 12.156853 2.794630 9.699891 31 C 11.201743 6.618675 13.431961 4.228409 10.773452 32 H 4.947221 4.215793 4.824628 5.691174 6.037783 33 H 3.195664 3.839069 6.118456 4.637737 3.873898 34 H 2.645965 4.605473 5.097896 6.031632 4.138473 35 H 6.406646 4.861294 5.736622 4.900059 6.528372 36 H 6.159571 5.777530 4.329360 6.398923 6.583052 37 H 7.008454 4.625874 5.935975 5.362753 7.594564 38 H 3.697150 5.684942 5.120541 5.623548 3.160193 39 H 4.698345 7.295135 3.367642 7.440014 4.283002 40 H 5.025321 8.494583 2.159903 9.968121 6.297053 41 H 5.777244 9.439751 2.140102 9.853657 5.528272 42 H 1.080585 6.936322 5.163063 8.177373 3.149564 43 H 7.617154 1.079287 9.813014 2.940813 8.493919 44 H 3.135119 8.509983 6.189964 8.513112 1.080679 45 H 9.031728 2.727613 11.339838 2.159959 9.481563 46 H 7.302308 4.030903 8.852348 2.142500 6.975234 47 H 10.748560 5.065559 13.191732 3.402125 10.819560 48 H 9.362555 5.889198 11.143591 3.402376 8.723555 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141410 8.073277 7.518858 8.387846 33 H 5.731772 4.917614 6.823762 6.153552 7.008315 34 H 7.067698 6.470518 8.280221 7.775348 8.595833 35 H 6.224285 4.701966 7.166606 5.886436 7.024690 36 H 7.680934 6.375559 8.741106 7.614165 8.715070 37 H 6.504497 5.571608 7.605655 6.821244 7.746804 38 H 6.955616 5.255133 7.803162 6.327456 7.532591 39 H 8.826257 7.037804 9.711302 8.112413 9.396691 40 H 11.132482 10.224386 12.368125 11.554371 12.564771 41 H 11.230632 9.507903 12.165846 10.588784 11.876852 42 H 9.167928 8.470855 10.274678 9.656041 10.499807 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651637 8.133034 10.353590 8.948731 10.033891 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327254 3.265166 0.000000 34 H 9.959619 2.608903 1.777350 0.000000 35 H 8.271474 3.056879 4.254524 4.738788 0.000000 36 H 9.999298 2.498746 4.718843 4.533598 1.773681 37 H 9.061973 2.475384 4.855801 4.874970 1.772259 38 H 8.700246 4.038326 2.603664 3.470057 3.477680 39 H 10.548643 4.311490 4.531880 4.585639 3.549692 40 H 13.927012 4.477941 6.132911 4.635489 6.447298 41 H 13.026648 5.789061 6.596796 6.113127 5.568041 42 H 11.771188 4.910173 3.575964 2.545159 6.840906 43 H 6.623869 5.149573 4.681491 5.390043 5.915651 44 H 11.009811 6.969151 4.770591 5.190582 7.126344 45 H 4.580014 6.836090 5.939914 7.091076 6.682260 46 H 4.595033 5.574949 4.423361 5.960520 3.854247 47 H 2.673218 8.949863 7.714389 9.121528 8.182245 48 H 2.673265 8.047484 6.637774 8.294696 6.107507 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163256 4.707227 2.416141 0.000000 40 H 4.955247 6.143330 6.051620 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428783 7.184708 4.526898 5.369516 4.672749 43 H 6.811775 5.584840 6.680570 8.355616 9.334175 44 H 7.266024 8.341989 3.683773 4.666420 7.111651 45 H 7.984712 6.706414 7.484894 9.329382 11.167908 46 H 5.552130 4.969948 4.337110 6.019852 9.470246 47 H 9.723134 8.513993 8.835235 10.768345 13.269625 48 H 7.863750 7.240232 6.406038 8.085243 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484359 7.601757 0.000000 44 H 5.792654 4.165204 9.321251 0.000000 45 H 11.664993 9.218093 2.253674 10.135897 0.000000 46 H 8.490701 7.914048 4.778579 7.370099 4.288527 47 H 13.215805 11.090471 4.696740 11.287926 2.452413 48 H 10.533790 10.054176 6.327489 8.902265 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993137436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3289 2895. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000631 -0.000002920 -0.000002073 2 9 0.000000427 -0.000002150 -0.000000382 3 9 -0.000000255 0.000001311 0.000000373 4 8 -0.000000310 0.000001406 0.000000577 5 7 0.000000024 -0.000000914 0.000002923 6 7 0.000000130 -0.000000236 -0.000001436 7 7 -0.000000210 0.000000360 0.000003518 8 7 0.000000057 -0.000000963 0.000005204 9 7 -0.000000351 0.000002214 -0.000000644 10 6 -0.000000011 0.000000099 0.000000183 11 6 0.000000116 -0.000000359 -0.000001507 12 6 0.000000184 -0.000001236 0.000001303 13 6 -0.000000085 0.000000412 0.000000225 14 6 -0.000000107 0.000001019 -0.000002630 15 6 0.000000204 -0.000001019 -0.000001559 16 6 0.000000106 -0.000000712 -0.000000075 17 6 -0.000000360 0.000001864 0.000000581 18 6 0.000000230 -0.000001154 -0.000001607 19 6 0.000000108 -0.000000444 -0.000000009 20 6 -0.000000445 0.000002188 0.000000621 21 6 0.000000209 -0.000001666 0.000003852 22 6 0.000000572 -0.000002636 -0.000001919 23 6 -0.000000207 0.000001025 0.000000308 24 6 0.000000139 -0.000000445 -0.000001408 25 6 -0.000000230 0.000000291 0.000004986 26 6 0.000000328 -0.000001293 -0.000001726 27 6 -0.000000174 0.000001099 -0.000000882 28 6 0.000000178 -0.000000594 -0.000001596 29 6 -0.000000255 0.000001786 -0.000000638 30 6 -0.000000104 0.000000943 -0.000001020 31 6 -0.000000411 0.000001569 -0.000000745 32 1 0.000000301 -0.000001259 -0.000001873 33 1 0.000000214 -0.000001343 0.000001366 34 1 0.000000401 -0.000002297 0.000000966 35 1 -0.000000286 0.000001913 -0.000002297 36 1 -0.000000184 0.000001471 -0.000002598 37 1 0.000000003 0.000000653 -0.000003810 38 1 -0.000000323 0.000001486 0.000001721 39 1 -0.000000545 0.000002764 0.000000777 40 1 0.000000261 -0.000001361 -0.000000252 41 1 -0.000000659 0.000003331 0.000000863 42 1 0.000000425 -0.000002769 0.000003487 43 1 0.000000740 -0.000003559 -0.000002150 44 1 -0.000000416 0.000001176 0.000005833 45 1 0.000000529 -0.000002465 -0.000002155 46 1 -0.000000314 0.000001722 -0.000000624 47 1 0.000000284 -0.000001257 -0.000001795 48 1 -0.000000555 0.000002949 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005833 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= 1.27D-11 DEPred=-1.86D-11 R=-6.83D-01 Trust test=-6.83D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00131 0.00283 0.00322 0.00402 0.00554 Eigenvalues --- 0.00905 0.01019 0.01293 0.01532 0.01618 Eigenvalues --- 0.01858 0.01909 0.02054 0.02119 0.02147 Eigenvalues --- 0.02174 0.02185 0.02201 0.02216 0.02224 Eigenvalues --- 0.02232 0.02237 0.02265 0.02272 0.02300 Eigenvalues --- 0.02306 0.02307 0.02318 0.02371 0.02513 Eigenvalues --- 0.02540 0.02893 0.03075 0.03401 0.03926 Eigenvalues --- 0.04929 0.05060 0.05515 0.05582 0.05690 Eigenvalues --- 0.05828 0.05913 0.06650 0.06905 0.07432 Eigenvalues --- 0.07702 0.08220 0.08405 0.09413 0.12376 Eigenvalues --- 0.14348 0.14913 0.15675 0.15983 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16016 0.16017 Eigenvalues --- 0.16090 0.16116 0.16136 0.16676 0.17371 Eigenvalues --- 0.18005 0.19324 0.20858 0.21957 0.22409 Eigenvalues --- 0.22738 0.23145 0.23834 0.23958 0.24297 Eigenvalues --- 0.24481 0.24640 0.24865 0.25000 0.25040 Eigenvalues --- 0.25207 0.25866 0.26316 0.26953 0.27616 Eigenvalues --- 0.28287 0.29607 0.30394 0.31322 0.31748 Eigenvalues --- 0.32396 0.32607 0.34079 0.34576 0.34706 Eigenvalues --- 0.34797 0.34840 0.35015 0.35152 0.35386 Eigenvalues --- 0.35515 0.35540 0.35619 0.35651 0.35700 Eigenvalues --- 0.35708 0.35759 0.35832 0.36117 0.36232 Eigenvalues --- 0.36701 0.40774 0.42330 0.42602 0.42898 Eigenvalues --- 0.43375 0.44820 0.45924 0.46352 0.46724 Eigenvalues --- 0.47153 0.47564 0.47922 0.48160 0.48274 Eigenvalues --- 0.48879 0.49943 0.50216 0.51680 0.52474 Eigenvalues --- 0.53001 0.55267 0.56053 0.56638 0.61844 Eigenvalues --- 0.63775 0.67130 1.29851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.44736922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36233 0.63767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 -0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 -0.00000 -0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 -0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 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2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 -0.00000 0.00000 0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 -0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 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3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.581301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748014 -1.742080 2.564968 2 9 0 -3.544099 -1.096300 1.742070 3 9 0 -7.012058 -1.095463 -1.396311 4 8 0 -0.865228 0.259266 -1.277703 5 7 0 -2.115874 2.041386 0.698008 6 7 0 1.541443 -1.027590 0.241461 7 7 0 -1.825203 2.732970 -0.428554 8 7 0 -3.466593 3.760621 0.715329 9 7 0 8.631461 0.989072 -1.646319 10 6 0 -1.554562 -0.222008 -0.147389 11 6 0 -0.891108 -1.573622 0.259099 12 6 0 -1.418865 0.803657 1.001177 13 6 0 -3.034121 -0.459186 -0.479890 14 6 0 -0.807397 -2.533723 -0.931427 15 6 0 0.474805 -1.398862 0.874068 16 6 0 -3.958746 -0.882442 0.470408 17 6 0 -3.520392 -0.262422 -1.771219 18 6 0 2.647330 -0.984037 1.066492 19 6 0 -5.295153 -1.103957 0.198064 20 6 0 -4.854909 -0.471517 -2.097410 21 6 0 -3.096847 2.668740 1.361310 22 6 0 2.403787 -1.338308 2.362195 23 6 0 -5.719123 -0.888645 -1.101630 24 6 0 3.943464 -0.568812 0.499213 25 6 0 -2.662902 3.751175 -0.373877 26 6 0 5.124097 -0.627940 1.248145 27 6 0 4.002215 -0.102753 -0.818185 28 6 0 6.330495 -0.227900 0.702071 29 6 0 5.204157 0.298926 -1.375135 30 6 0 6.375556 0.238894 -0.615461 31 6 0 7.623706 0.653825 -1.186141 32 1 0 -1.536248 -2.013685 1.023199 33 1 0 -0.361593 1.030412 1.145501 34 1 0 -1.833007 0.414648 1.929560 35 1 0 -0.149583 -2.126546 -1.698736 36 1 0 -1.795152 -2.698595 -1.365858 37 1 0 -0.410390 -3.497914 -0.606844 38 1 0 -1.056853 1.213261 -1.356943 39 1 0 -2.821384 0.056155 -2.533927 40 1 0 -5.975930 -1.431716 0.973052 41 1 0 -5.224409 -0.316808 -3.103703 42 1 0 -3.499230 2.303501 2.295308 43 1 0 3.089963 -1.379089 3.194276 44 1 0 -2.689079 4.508819 -1.144045 45 1 0 5.108165 -0.995920 2.267396 46 1 0 3.089251 -0.058930 -1.398324 47 1 0 7.239668 -0.278098 1.289768 48 1 0 5.240062 0.660359 -2.396325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417739 0.000000 3 F 8.736622 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099216 3.602077 6.180503 2.939983 0.000000 6 N 2.557090 5.302762 8.709150 3.123448 4.796146 7 N 5.967301 4.725412 6.518967 2.786004 1.353484 8 N 7.173826 4.964865 6.372668 4.795703 2.186438 9 N 9.345741 12.809146 15.783773 9.531821 11.050269 10 C 3.869025 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076589 6.358856 2.392052 3.842002 12 C 3.690742 2.945399 6.374827 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912641 14 C 3.907785 4.086968 6.386120 2.814967 5.029791 15 C 1.746878 4.122688 7.829419 3.029059 4.310211 16 C 5.223001 1.354544 3.585071 3.732191 3.463632 17 C 6.261884 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229189 9.969032 4.402172 5.654828 19 C 6.521449 2.334567 2.343047 4.864206 4.500105 20 C 7.398976 4.104898 2.352476 4.138057 4.650953 21 C 5.973866 3.810582 6.091189 4.213085 1.340094 22 C 1.716314 5.985020 10.141178 5.146607 5.883807 23 C 7.483058 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608320 11.130762 5.192944 6.600624 25 C 7.102605 5.362066 6.591694 4.030132 2.090827 26 C 4.703768 8.694879 12.429722 6.560416 7.735963 27 C 4.972217 8.030497 11.074020 4.902470 6.657866 28 C 6.076777 9.967111 13.534386 7.478988 8.745903 29 C 6.288667 9.391251 12.295556 6.070297 7.804931 30 C 6.760815 10.283007 13.476589 7.271034 8.779440 31 C 8.190625 11.677210 14.741431 8.498592 10.016724 32 H 2.769237 2.321602 6.056539 3.303139 4.109175 33 H 3.306482 3.873905 7.430265 2.592341 2.073600 34 H 3.422994 2.290404 6.337541 3.353696 2.059856 35 H 4.374091 4.941992 6.946090 2.526166 5.194453 36 H 4.778494 3.909652 5.457753 3.101850 5.179751 37 H 3.805948 4.594048 7.069445 3.843609 5.940973 38 H 5.231918 4.596123 6.387193 0.976271 2.455634 39 H 6.478655 4.487161 4.492454 2.333644 3.858016 40 H 6.916787 2.572489 2.607779 5.834775 5.199820 41 H 8.356738 5.187732 2.591753 4.761155 5.447667 42 H 5.871841 3.444812 6.125437 4.887052 2.129260 43 H 2.452044 6.797032 11.099765 6.190828 6.710569 44 H 8.040156 6.362238 7.082356 4.626337 3.132084 45 H 4.433534 8.668778 12.662246 7.058657 7.992180 46 H 4.901231 7.412120 10.154351 3.969093 5.991599 47 H 6.775763 10.824216 14.525661 8.518804 9.656933 48 H 7.110882 9.867808 12.417624 6.219868 8.098884 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670799 12.634151 0.000000 10 C 3.222641 2.980637 4.501275 10.366706 0.000000 11 C 2.493145 4.460060 5.940995 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394839 1.545835 13 C 4.666821 3.413792 4.407079 11.812867 1.534895 14 C 3.026741 5.387659 7.028648 10.100159 2.552841 15 C 1.294509 4.904986 6.494619 8.864854 2.558650 16 C 5.506866 4.293174 4.675493 12.903350 2.568647 17 C 5.500776 3.694427 4.729766 12.216766 2.550087 18 C 1.380420 6.004569 7.746944 6.860199 4.439605 19 C 6.837161 5.211067 5.222577 14.203278 3.858652 20 C 6.833217 4.715182 5.267819 13.572730 3.841501 21 C 6.035781 2.196547 1.321441 12.223761 3.607110 22 C 2.310345 6.499841 7.948119 7.763299 4.817952 23 C 7.385054 5.360200 5.476395 14.483155 4.324182 24 C 2.458987 6.711187 8.584849 5.385873 5.546771 25 C 6.394666 1.319648 1.353654 11.696622 4.131089 26 C 3.742798 7.899354 9.661434 4.826413 6.834967 27 C 2.834355 6.492452 8.547538 4.827817 5.598389 28 C 4.877159 8.749883 10.577873 3.505768 7.930683 29 C 4.217642 7.498832 9.567407 3.506602 6.889051 30 C 5.070201 8.573669 10.537621 2.591244 7.957280 31 C 6.469863 9.704569 11.673153 1.157465 9.278292 32 H 3.325009 4.972104 6.096198 10.932758 2.140261 33 H 2.945201 2.741989 4.156935 9.416528 2.159467 34 H 4.039387 3.306868 3.916438 11.073480 2.190109 35 H 2.798507 5.294900 7.175584 9.317541 2.829825 36 H 4.063078 5.511927 6.989028 11.063084 2.770565 37 H 3.260641 6.391979 7.985915 10.147347 3.500255 38 H 3.785162 1.939532 4.073107 9.695227 1.941838 39 H 5.283138 3.548283 4.969610 11.525010 2.716206 40 H 7.563693 6.044638 5.772657 15.036530 4.718822 41 H 7.581035 5.292653 5.856650 13.993371 4.713444 42 H 6.381445 3.225870 2.149558 12.822552 4.015806 43 H 3.352698 7.361574 8.691963 7.729667 5.837566 44 H 7.104137 2.100440 2.149791 11.865729 4.966002 45 H 4.102062 8.321319 9.927742 5.627697 7.128959 46 H 2.454161 5.734720 7.876267 5.645876 4.812113 47 H 5.842128 9.705207 11.457105 3.487609 8.911064 48 H 4.846325 7.621404 9.751915 3.488861 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907444 3.876693 2.488326 0.000000 16 C 3.151632 3.094453 1.391813 3.823987 4.481741 17 C 3.571354 3.638559 1.393810 3.636537 4.924493 18 C 3.676961 4.442304 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843546 5.816903 20 C 4.741254 4.799344 2.435528 4.689836 6.172155 21 C 4.906913 2.534532 3.630134 6.128936 5.435024 22 C 3.915957 4.588360 6.198479 4.752754 2.437039 23 C 5.062658 5.077194 2.789307 5.182693 6.521384 24 C 4.943722 5.557897 7.046797 5.336506 3.586237 25 C 5.647422 3.482279 4.228023 6.576755 6.158364 26 C 6.168891 6.702299 8.340929 6.600391 4.727596 27 C 5.221935 5.789626 7.053475 5.390251 4.121437 28 C 7.359262 7.823436 9.441745 7.676890 5.974097 29 C 6.582509 7.054505 8.321384 6.660298 5.505286 30 C 7.540191 7.980318 9.436510 7.705976 6.302365 31 C 8.919210 9.304564 10.739035 9.017142 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108218 33 H 2.801266 1.090904 3.464564 4.149149 2.583527 34 H 2.762396 1.088455 2.830496 4.234385 3.119115 35 H 2.165341 4.181710 3.547709 1.089622 2.745671 36 H 2.173325 4.243844 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420652 2.734207 3.779310 3.761193 39 H 3.766050 3.875922 2.128356 3.651249 4.959472 40 H 5.136661 5.075877 3.422148 5.617401 6.451578 41 H 5.627212 5.708559 3.420823 5.398471 7.033814 42 H 5.097110 2.872669 3.943411 6.407537 5.614300 43 H 4.949953 5.468418 7.200703 5.791721 3.496113 44 H 6.495968 4.465831 5.024065 7.292690 6.998831 45 H 6.352816 6.887954 8.610022 6.898637 4.855075 46 H 4.569967 5.179263 6.204789 4.639662 3.714096 47 H 8.297601 8.730618 10.426659 8.647359 6.869665 48 H 7.045083 7.476956 8.566692 6.994273 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827454 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750574 1.389625 8.158220 2.421363 0.000000 21 C 3.761312 4.310898 6.813609 4.518731 4.991468 22 C 6.653457 7.303323 1.365162 8.000753 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908484 7.807553 1.474510 9.259002 9.174055 25 C 4.884919 4.335529 7.259164 5.552312 5.060295 26 C 9.119631 9.163915 2.508819 10.482844 10.526051 27 C 8.102178 7.584417 2.482817 9.406180 8.956620 28 C 10.312641 10.156688 3.777598 11.669498 11.532983 29 C 9.421277 8.751557 3.760971 10.708808 10.114350 30 C 10.451522 9.975815 4.268980 11.775845 11.350075 31 C 11.800741 11.196997 5.702742 13.111169 12.562350 32 H 2.730162 3.848704 4.308640 3.954469 4.809365 33 H 4.129682 4.489620 3.621860 5.458313 5.741268 34 H 2.886232 4.123282 4.772277 4.158208 5.112110 35 H 4.556611 3.852605 4.095673 5.578569 5.003814 36 H 3.369187 3.012591 5.347119 4.151955 3.854498 37 H 4.537841 4.636409 4.297591 5.499074 5.579840 38 H 4.018976 2.901429 4.941875 5.074518 4.220427 39 H 3.346728 1.082510 6.629619 3.863828 2.145742 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833552 2.163827 8.933085 3.395037 1.083093 42 H 3.700222 4.808435 7.078001 4.385720 5.369783 43 H 7.573006 8.342654 2.208949 8.908600 9.588880 44 H 5.769246 4.883561 7.970897 6.332150 5.513935 45 H 9.243966 9.555125 2.738251 10.607678 10.889875 46 H 7.337887 6.623280 2.669538 8.598765 7.985526 47 H 11.244602 11.186992 4.651642 12.609346 12.561417 48 H 9.757893 8.831072 4.627893 10.992471 10.162625 21 22 23 24 25 21 C 0.000000 22 C 6.878603 0.000000 23 C 5.059387 8.842055 0.000000 24 C 7.796854 2.536421 9.799520 0.000000 25 C 2.090657 7.685068 5.603395 7.941577 0.000000 26 C 8.858037 3.024205 11.097965 1.399388 9.079920 27 C 7.926415 3.767809 9.757171 1.398642 7.711936 28 C 9.884325 4.405457 12.201771 2.419770 9.893022 29 C 9.055983 4.948762 10.991050 2.419813 8.649345 30 C 9.976883 5.208546 12.156849 2.794630 9.699908 31 C 11.201770 6.618674 13.431957 4.228409 10.773470 32 H 4.947211 4.215794 4.824631 5.691175 6.037780 33 H 3.195670 3.839076 6.118456 4.637750 3.873898 34 H 2.645965 4.605480 5.097900 6.031642 4.138473 35 H 6.406639 4.861294 5.736612 4.900056 6.528371 36 H 6.159557 5.777529 4.329351 6.398921 6.583049 37 H 7.008445 4.625871 5.935970 5.362747 7.594562 38 H 3.697147 5.684938 5.120543 5.623546 3.160193 39 H 4.698335 7.295131 3.367642 7.440006 4.283001 40 H 5.025297 8.494593 2.159903 9.968125 6.297042 41 H 5.777228 9.439750 2.140102 9.853650 5.528268 42 H 1.080585 6.936343 5.163033 8.177398 3.149565 43 H 7.617172 1.079287 9.813019 2.940813 8.493926 44 H 3.135119 8.509988 6.189958 8.513123 1.080679 45 H 9.031774 2.727614 11.339842 2.159958 9.481599 46 H 7.302299 4.030902 8.852339 2.142500 6.975217 47 H 10.748606 5.065560 13.191734 3.402125 10.819596 48 H 9.362557 5.889196 11.143581 3.402376 8.723547 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518859 8.387846 33 H 5.731794 4.917616 6.823783 6.153556 7.008328 34 H 7.067716 6.470519 8.280239 7.775351 8.595843 35 H 6.224277 4.701971 7.166599 5.886440 7.024687 36 H 7.680926 6.375563 8.741098 7.614168 8.715068 37 H 6.504481 5.571613 7.605641 6.821247 7.746798 38 H 6.955619 5.255123 7.803165 6.327447 7.532589 39 H 8.826251 7.037792 9.711295 8.112401 9.396681 40 H 11.132490 10.224385 12.368132 11.554370 12.564773 41 H 11.230625 9.507891 12.165838 10.588771 11.876841 42 H 9.167969 8.470866 10.274721 9.656056 10.499837 43 H 2.913649 4.308258 4.247042 5.307077 5.284608 44 H 9.651662 8.133031 10.353616 8.948730 10.033906 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327267 3.265165 0.000000 34 H 9.959630 2.608900 1.777350 0.000000 35 H 8.271472 3.056879 4.254529 4.738788 0.000000 36 H 9.999296 2.498745 4.718846 4.533596 1.773681 37 H 9.061966 2.475385 4.855804 4.874969 1.772259 38 H 8.700244 4.038326 2.603660 3.470057 3.477682 39 H 10.548632 4.311491 4.531880 4.585642 3.549683 40 H 13.927014 4.477944 6.132911 4.635492 6.447291 41 H 13.026636 5.789063 6.596796 6.113131 5.568028 42 H 11.771221 4.910158 3.575972 2.545159 6.840895 43 H 6.623868 5.149574 4.681497 5.390050 5.915651 44 H 11.009827 6.969148 4.770589 5.190581 7.126345 45 H 4.580014 6.836088 5.939943 7.091100 6.682248 46 H 4.595033 5.574951 4.423351 5.960512 3.854261 47 H 2.673218 8.949862 7.714414 9.121550 8.182234 48 H 2.673265 8.047486 6.637771 8.294694 6.107516 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814118 0.000000 39 H 3.163255 4.707223 2.416144 0.000000 40 H 4.955238 6.143328 6.051620 4.946092 0.000000 41 H 4.522479 6.287171 4.770829 2.497654 4.292754 42 H 6.428762 7.184694 4.526894 5.369502 4.672714 43 H 6.811774 5.584837 6.680566 8.355612 9.334186 44 H 7.266025 8.341989 3.683774 4.666421 7.111642 45 H 7.984699 6.706391 7.484902 9.329378 11.167919 46 H 5.552142 4.969964 4.337091 6.019837 9.470241 47 H 9.723124 8.513974 8.835242 10.768340 13.269634 48 H 7.863757 7.240241 6.406025 8.085228 11.896553 41 42 43 44 45 41 H 0.000000 42 H 6.244324 0.000000 43 H 10.484358 7.601781 0.000000 44 H 5.792653 4.165204 9.321256 0.000000 45 H 11.664989 9.218145 2.253678 10.135930 0.000000 46 H 8.490686 7.914043 4.778577 7.370080 4.288527 47 H 13.215798 11.090523 4.696742 11.287960 2.452413 48 H 10.533774 10.054181 6.327487 8.902254 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994234542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1459 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1624 723. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000554 -0.000002946 -0.000002203 2 9 0.000000412 -0.000002143 -0.000000431 3 9 -0.000000289 0.000001304 0.000000372 4 8 -0.000000299 0.000001378 0.000000546 5 7 -0.000000038 -0.000000937 0.000002938 6 7 0.000000225 -0.000000216 -0.000001370 7 7 -0.000000202 0.000000356 0.000003476 8 7 0.000000127 -0.000000921 0.000005119 9 7 -0.000000415 0.000002183 -0.000000614 10 6 0.000000038 0.000000048 0.000000256 11 6 0.000000102 -0.000000245 -0.000001498 12 6 0.000000245 -0.000001219 0.000001269 13 6 -0.000000110 0.000000468 0.000000075 14 6 -0.000000071 0.000000952 -0.000002677 15 6 0.000000242 -0.000001032 -0.000001459 16 6 0.000000108 -0.000000767 0.000000141 17 6 -0.000000356 0.000001901 0.000000597 18 6 0.000000121 -0.000001176 -0.000001739 19 6 0.000000092 -0.000000447 -0.000000003 20 6 -0.000000519 0.000002170 0.000000645 21 6 0.000000291 -0.000001743 0.000003816 22 6 0.000000604 -0.000002603 -0.000001845 23 6 -0.000000121 0.000001053 0.000000218 24 6 0.000000168 -0.000000428 -0.000001410 25 6 -0.000000320 0.000000329 0.000005074 26 6 0.000000328 -0.000001246 -0.000001754 27 6 -0.000000214 0.000001062 -0.000000867 28 6 0.000000092 -0.000000585 -0.000001494 29 6 -0.000000253 0.000001723 -0.000000628 30 6 -0.000000132 0.000000943 -0.000001049 31 6 -0.000000257 0.000001623 -0.000000824 32 1 0.000000293 -0.000001253 -0.000001860 33 1 0.000000210 -0.000001339 0.000001390 34 1 0.000000370 -0.000002366 0.000000974 35 1 -0.000000289 0.000001930 -0.000002287 36 1 -0.000000187 0.000001471 -0.000002597 37 1 -0.000000002 0.000000657 -0.000003811 38 1 -0.000000327 0.000001520 0.000001744 39 1 -0.000000526 0.000002763 0.000000790 40 1 0.000000263 -0.000001371 -0.000000252 41 1 -0.000000658 0.000003330 0.000000882 42 1 0.000000375 -0.000002761 0.000003507 43 1 0.000000757 -0.000003545 -0.000002148 44 1 -0.000000407 0.000001180 0.000005830 45 1 0.000000516 -0.000002420 -0.000002134 46 1 -0.000000307 0.000001669 -0.000000634 47 1 0.000000302 -0.000001205 -0.000001784 48 1 -0.000000539 0.000002903 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000001590 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 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= -1.23D-11 DEPred=-3.58D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00262 0.00290 0.00351 0.00551 Eigenvalues --- 0.00734 0.01021 0.01312 0.01532 0.01572 Eigenvalues --- 0.01849 0.01918 0.02058 0.02120 0.02146 Eigenvalues --- 0.02174 0.02186 0.02203 0.02216 0.02223 Eigenvalues --- 0.02233 0.02238 0.02265 0.02272 0.02290 Eigenvalues --- 0.02304 0.02309 0.02318 0.02369 0.02515 Eigenvalues --- 0.02537 0.02907 0.02984 0.03430 0.03938 Eigenvalues --- 0.04954 0.05051 0.05506 0.05598 0.05687 Eigenvalues --- 0.05889 0.05894 0.06688 0.06898 0.07425 Eigenvalues --- 0.07710 0.08321 0.08435 0.09411 0.12526 Eigenvalues --- 0.14778 0.14947 0.15819 0.15988 0.16001 Eigenvalues --- 0.16001 0.16003 0.16010 0.16015 0.16018 Eigenvalues --- 0.16081 0.16105 0.16147 0.16658 0.17377 Eigenvalues --- 0.18135 0.19243 0.20936 0.21961 0.22431 Eigenvalues --- 0.22755 0.23182 0.23819 0.24046 0.24331 Eigenvalues --- 0.24622 0.24692 0.24878 0.25006 0.25047 Eigenvalues --- 0.25218 0.25837 0.26320 0.26981 0.27598 Eigenvalues --- 0.28636 0.29608 0.30388 0.31662 0.31817 Eigenvalues --- 0.32466 0.33047 0.34013 0.34576 0.34701 Eigenvalues --- 0.34761 0.34829 0.35022 0.35163 0.35508 Eigenvalues --- 0.35519 0.35552 0.35614 0.35665 0.35673 Eigenvalues --- 0.35702 0.35745 0.35823 0.36226 0.36286 Eigenvalues --- 0.36454 0.40801 0.42293 0.42890 0.43157 Eigenvalues --- 0.43370 0.45053 0.45846 0.46311 0.46719 Eigenvalues --- 0.47100 0.47435 0.47862 0.48127 0.48338 Eigenvalues --- 0.48680 0.49671 0.49978 0.51567 0.52874 Eigenvalues --- 0.53193 0.55435 0.55552 0.56510 0.61970 Eigenvalues --- 0.63835 0.66114 1.30210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.68437882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77772 0.22228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 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 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.648733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742098 2.564958 2 9 0 -3.544090 -1.096308 1.742071 3 9 0 -7.012071 -1.095457 -1.396286 4 8 0 -0.865235 0.259252 -1.277719 5 7 0 -2.115860 2.041383 0.697995 6 7 0 1.541440 -1.027595 0.241456 7 7 0 -1.825201 2.732955 -0.428577 8 7 0 -3.466545 3.760644 0.715336 9 7 0 8.631455 0.989101 -1.646298 10 6 0 -1.554564 -0.222017 -0.147399 11 6 0 -0.891111 -1.573632 0.259088 12 6 0 -1.418859 0.803649 1.001163 13 6 0 -3.034126 -0.459192 -0.479891 14 6 0 -0.807399 -2.533732 -0.931439 15 6 0 0.474801 -1.398873 0.874060 16 6 0 -3.958746 -0.882447 0.470413 17 6 0 -3.520405 -0.262425 -1.771216 18 6 0 2.647324 -0.984042 1.066490 19 6 0 -5.295155 -1.103958 0.198078 20 6 0 -4.854925 -0.471516 -2.097399 21 6 0 -3.096806 2.668760 1.361316 22 6 0 2.403779 -1.338321 2.362191 23 6 0 -5.719133 -0.888643 -1.101614 24 6 0 3.943459 -0.568810 0.499216 25 6 0 -2.662880 3.751176 -0.373888 26 6 0 5.124088 -0.627930 1.248153 27 6 0 4.002212 -0.102752 -0.818182 28 6 0 6.330486 -0.227883 0.702084 29 6 0 5.204154 0.298934 -1.375127 30 6 0 6.375550 0.238909 -0.615448 31 6 0 7.623700 0.653848 -1.186124 32 1 0 -1.536252 -2.013696 1.023187 33 1 0 -0.361585 1.030399 1.145485 34 1 0 -1.833001 0.414644 1.929547 35 1 0 -0.149582 -2.126555 -1.698746 36 1 0 -1.795154 -2.698600 -1.365873 37 1 0 -0.410396 -3.497924 -0.606856 38 1 0 -1.056859 1.213247 -1.356960 39 1 0 -2.821401 0.056151 -2.533928 40 1 0 -5.975928 -1.431717 0.973069 41 1 0 -5.224431 -0.316804 -3.103689 42 1 0 -3.499176 2.303534 2.295325 43 1 0 3.089954 -1.379104 3.194273 44 1 0 -2.689059 4.508816 -1.144060 45 1 0 5.108154 -0.995908 2.267404 46 1 0 3.089250 -0.058936 -1.398325 47 1 0 7.239657 -0.278075 1.289785 48 1 0 5.240061 0.660366 -2.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623215 4.258279 6.295466 0.000000 5 N 5.099217 3.602088 6.180506 2.939983 0.000000 6 N 2.557090 5.302752 8.709153 3.123452 4.796133 7 N 5.967307 4.725416 6.518959 2.785998 1.353484 8 N 7.173822 4.964895 6.372709 4.795710 2.186438 9 N 9.345741 12.809133 15.783783 9.531823 11.050240 10 C 3.869026 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690744 2.945402 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086970 6.386131 2.814962 5.029791 15 C 1.746878 4.122678 7.829418 3.029064 4.310207 16 C 5.222991 1.354544 3.585071 3.732191 3.463639 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229175 9.969032 4.402178 5.654813 19 C 6.521438 2.334567 2.343047 4.864207 4.500111 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973861 3.810614 6.091224 4.213092 1.340094 22 C 1.716314 5.985004 10.141172 5.146614 5.883799 23 C 7.483050 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608306 11.130764 5.192949 6.600604 25 C 7.102607 5.362082 6.591708 4.030133 2.090827 26 C 4.703768 8.694863 12.429722 6.560420 7.735939 27 C 4.972217 8.030487 11.074028 4.902475 6.657846 28 C 6.076777 9.967095 13.534388 7.478992 8.745876 29 C 6.288667 9.391241 12.295566 6.070301 7.804907 30 C 6.760815 10.282994 13.476596 7.271037 8.779413 31 C 8.190625 11.677196 14.741439 8.498595 10.016696 32 H 2.769235 2.321596 6.056534 3.303138 4.109179 33 H 3.306484 3.873905 7.430265 2.592345 2.073601 34 H 3.422994 2.290404 6.337535 3.353696 2.059856 35 H 4.374088 4.941995 6.946107 2.526162 5.194451 36 H 4.778492 3.909659 5.457767 3.101839 5.179753 37 H 3.805946 4.594046 7.069453 3.843606 5.940973 38 H 5.231926 4.596124 6.387191 0.976272 2.455633 39 H 6.478658 4.487161 4.492454 2.333644 3.858012 40 H 6.916773 2.572489 2.607778 5.834776 5.199828 41 H 8.356736 5.187733 2.591753 4.761155 5.447666 42 H 5.871832 3.444856 6.125485 4.887062 2.129260 43 H 2.452044 6.797014 11.099757 6.190836 6.710562 44 H 8.040160 6.362252 7.082367 4.626337 3.132084 45 H 4.433534 8.668759 12.662243 7.058662 7.992157 46 H 4.901231 7.412113 10.154362 3.969098 5.991583 47 H 6.775763 10.824199 14.525662 8.518807 9.656905 48 H 7.110881 9.867800 12.417637 6.219871 8.098862 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944905 2.249154 0.000000 9 N 7.609139 10.670779 12.634096 0.000000 10 C 3.222639 2.980632 4.501286 10.366701 0.000000 11 C 2.493145 4.460056 5.941004 10.043773 1.559572 12 C 3.562861 2.435466 3.608121 10.394819 1.545835 13 C 4.666821 3.413786 4.407104 11.812867 1.534895 14 C 3.026744 5.387651 7.028663 10.100166 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293173 4.675526 12.903345 2.568647 17 C 5.500782 3.694415 4.729792 12.216776 2.550087 18 C 1.380419 6.004563 7.746920 6.860199 4.439603 19 C 6.837159 5.211064 5.222617 14.203277 3.858652 20 C 6.833224 4.715171 5.267852 13.572742 3.841501 21 C 6.035764 2.196546 1.321441 12.223711 3.607122 22 C 2.310345 6.499842 7.948099 7.763299 4.817952 23 C 7.385057 5.360193 5.476434 14.483162 4.324182 24 C 2.458987 6.711176 8.584815 5.385873 5.546768 25 C 6.394654 1.319648 1.353654 11.696584 4.131093 26 C 3.742798 7.899341 9.661390 4.826413 6.834964 27 C 2.834355 6.492439 8.547505 4.827817 5.598386 28 C 4.877159 8.749868 10.577823 3.505768 7.930679 29 C 4.217641 7.498817 9.567367 3.506602 6.889048 30 C 5.070201 8.573652 10.537573 2.591244 7.957276 31 C 6.469863 9.704550 11.673101 1.157465 9.278288 32 H 3.325009 4.972103 6.096212 10.932758 2.140261 33 H 2.945184 2.741996 4.156928 9.416503 2.159467 34 H 4.039375 3.306868 3.916439 11.073460 2.190108 35 H 2.798509 5.294891 7.175594 9.317547 2.829826 36 H 4.063080 5.511916 6.989050 11.063090 2.770563 37 H 3.260648 6.391973 7.985929 10.147359 3.500255 38 H 3.785164 1.939525 4.073111 9.695225 1.941837 39 H 5.283147 3.548267 4.969628 11.525025 2.716205 40 H 7.563689 6.044638 5.772698 15.036525 4.718822 41 H 7.581044 5.292639 5.856681 13.993390 4.713444 42 H 6.381426 3.225870 2.149558 12.822493 4.015822 43 H 3.352698 7.361577 8.691940 7.729667 5.837566 44 H 7.104127 2.100440 2.149791 11.865693 4.966004 45 H 4.102063 8.321307 9.927698 5.627697 7.128955 46 H 2.454160 5.734709 7.876243 5.645876 4.812111 47 H 5.842128 9.705191 11.457051 3.487609 8.911059 48 H 4.846324 7.621388 9.751877 3.488861 7.211322 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481736 17 C 3.571356 3.638557 1.393810 3.636545 4.924497 18 C 3.676961 4.442291 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843554 5.816899 20 C 4.741256 4.799342 2.435528 4.689846 6.172158 21 C 4.906922 2.534533 3.630159 6.128950 5.435019 22 C 3.915956 4.588354 6.198476 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182703 6.521383 24 C 4.943723 5.557881 7.046797 5.336510 3.586237 25 C 5.647425 3.482280 4.228032 6.576758 6.158362 26 C 6.168892 6.702281 8.340927 6.600397 4.727597 27 C 5.221935 5.789610 7.053477 5.390255 4.121437 28 C 7.359263 7.823417 9.441743 7.676897 5.974097 29 C 6.582509 7.054488 8.321386 6.660303 5.505286 30 C 7.540191 7.980299 9.436510 7.705982 6.302365 31 C 8.919211 9.304544 10.739035 9.017149 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583520 34 H 2.762396 1.088455 2.830492 4.234386 3.119110 35 H 2.165341 4.181707 3.547717 1.089622 2.745670 36 H 2.173325 4.243844 2.708314 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779306 3.761197 39 H 3.766052 3.875919 2.128356 3.651255 4.959478 40 H 5.136659 5.075878 3.422148 5.617408 6.451572 41 H 5.627215 5.708556 3.420823 5.398482 7.033819 42 H 5.097125 2.872669 3.943444 6.407559 5.614295 43 H 4.949953 5.468412 7.200699 5.791721 3.496113 44 H 6.495969 4.465832 5.024071 7.292690 6.998829 45 H 6.352817 6.887937 8.610018 6.898643 4.855075 46 H 4.569967 5.179251 6.204793 4.639663 3.714096 47 H 8.297602 8.730597 10.426657 8.647367 6.869665 48 H 7.045083 7.476939 8.566695 6.994277 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827459 0.000000 19 C 1.381747 2.781373 7.990713 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761345 4.310921 6.813584 4.518768 4.991496 22 C 6.653448 7.303325 1.365162 8.000744 8.563181 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908478 7.807560 1.474510 9.258998 9.174063 25 C 4.884934 4.335536 7.259149 5.552328 5.060305 26 C 9.119623 9.163921 2.508819 10.482838 10.526057 27 C 8.102175 7.584427 2.482817 9.406180 8.956631 28 C 10.312633 10.156695 3.777598 11.669492 11.532991 29 C 9.421275 8.751568 3.760971 10.708808 10.114363 30 C 10.451517 9.975824 4.268980 11.775843 11.350086 31 C 11.800736 11.197007 5.702742 13.111168 12.562362 32 H 2.730157 3.848701 4.308639 3.954463 4.809362 33 H 4.129681 4.489620 3.621843 5.458313 5.741268 34 H 2.886228 4.123276 4.772264 4.158203 5.112104 35 H 4.556620 3.852619 4.095675 5.578581 5.003831 36 H 3.369197 3.012597 5.347122 4.151967 3.854508 37 H 4.537843 4.636415 4.297597 5.499078 5.579848 38 H 4.018977 2.901427 4.941879 5.074518 4.220425 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700268 4.808467 7.077970 4.385771 5.369822 43 H 7.572995 8.342655 2.208949 8.908588 9.588880 44 H 5.769258 4.883565 7.970885 6.332164 5.513941 45 H 9.243956 9.555129 2.738251 10.607668 10.889878 46 H 7.337887 6.623291 2.669538 8.598768 7.985539 47 H 11.244593 11.186998 4.651642 12.609339 12.561423 48 H 9.757892 8.831085 4.627893 10.992475 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059421 8.842050 0.000000 24 C 7.796820 2.536421 9.799522 0.000000 25 C 2.090658 7.685060 5.603409 7.941555 0.000000 26 C 8.857995 3.024205 11.097965 1.399388 9.079893 27 C 7.926383 3.767809 9.757177 1.398642 7.711913 28 C 9.884278 4.405457 12.201772 2.419770 9.892990 29 C 9.055945 4.948762 10.991058 2.419813 8.649317 30 C 9.976838 5.208546 12.156854 2.794630 9.699876 31 C 11.201722 6.618674 13.431963 4.228409 10.773435 32 H 4.947227 4.215793 4.824626 5.691174 6.037786 33 H 3.195660 3.839068 6.118456 4.637729 3.873898 34 H 2.645965 4.605472 5.097894 6.031626 4.138473 35 H 6.406649 4.861293 5.736627 4.900060 6.528372 36 H 6.159579 5.777530 4.329364 6.398924 6.583054 37 H 7.008459 4.625873 5.935977 5.362756 7.594565 38 H 3.697151 5.684945 5.120542 5.623548 3.160193 39 H 4.698351 7.295138 3.367642 7.440018 4.283003 40 H 5.025335 8.494579 2.159903 9.968118 6.297060 41 H 5.777253 9.439753 2.140102 9.853661 5.528275 42 H 1.080585 6.936314 5.163080 8.177357 3.149564 43 H 7.617147 1.079287 9.813013 2.940813 8.493918 44 H 3.135119 8.509983 6.189969 8.513104 1.080679 45 H 9.031731 2.727613 11.339839 2.159958 9.481572 46 H 7.302275 4.030902 8.852348 2.142500 6.975200 47 H 10.748555 5.065559 13.191734 3.402125 10.819562 48 H 9.362521 5.889197 11.143591 3.402376 8.723520 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731771 4.917595 6.823759 6.153534 7.008304 34 H 7.067697 6.470504 8.280219 7.775334 8.595824 35 H 6.224282 4.701974 7.166604 5.886443 7.024693 36 H 7.680932 6.375566 8.741104 7.614171 8.715073 37 H 6.504493 5.571621 7.605654 6.821257 7.746809 38 H 6.955620 5.255124 7.803165 6.327447 7.532588 39 H 8.826262 7.037807 9.711307 8.112416 9.396695 40 H 11.132480 10.224383 12.368123 11.554368 12.564768 41 H 11.230636 9.507907 12.165850 10.588789 11.876857 42 H 9.167919 8.470829 10.274665 9.656013 10.499785 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651638 8.133011 10.353587 8.948705 10.033876 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327243 3.265166 0.000000 34 H 9.959609 2.608905 1.777350 0.000000 35 H 8.271478 3.056879 4.254521 4.738787 0.000000 36 H 9.999301 2.498746 4.718842 4.533599 1.773681 37 H 9.061979 2.475384 4.855800 4.874971 1.772259 38 H 8.700242 4.038326 2.603665 3.470057 3.477678 39 H 10.548647 4.311490 4.531880 4.585637 3.549697 40 H 13.927009 4.477939 6.132911 4.635488 6.447302 41 H 13.026653 5.789060 6.596796 6.113124 5.568047 42 H 11.771165 4.910181 3.575959 2.545160 6.840911 43 H 6.623868 5.149573 4.681491 5.390042 5.915650 44 H 11.009794 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836088 5.939921 7.091082 6.682253 46 H 4.595033 5.574950 4.423333 5.960500 3.854262 47 H 2.673218 8.949863 7.714390 9.121529 8.182241 48 H 2.673265 8.047486 6.637750 8.294678 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814115 0.000000 39 H 3.163256 4.707229 2.416140 0.000000 40 H 4.955251 6.143331 6.051621 4.946092 0.000000 41 H 4.522488 6.287180 4.770826 2.497654 4.292754 42 H 6.428795 7.184715 4.526900 5.369525 4.672769 43 H 6.811775 5.584839 6.680574 8.355619 9.334170 44 H 7.266025 8.341989 3.683772 4.666420 7.111658 45 H 7.984706 6.706404 7.484903 9.329387 11.167906 46 H 5.552142 4.969968 4.337093 6.019853 9.470242 47 H 9.723131 8.513988 8.835241 10.768351 13.269623 48 H 7.863760 7.240249 6.406024 8.085245 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244360 0.000000 43 H 10.484360 7.601747 0.000000 44 H 5.792657 4.165204 9.321251 0.000000 45 H 11.664997 9.218092 2.253676 10.135907 0.000000 46 H 8.490704 7.914017 4.778577 7.370065 4.288527 47 H 13.215809 11.090462 4.696741 11.287929 2.452413 48 H 10.533795 10.054142 6.327488 8.902228 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993208669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000690 -0.000002911 -0.000001999 2 9 0.000000420 -0.000002170 -0.000000290 3 9 -0.000000273 0.000001299 0.000000342 4 8 -0.000000268 0.000001457 0.000000589 5 7 0.000000039 -0.000000860 0.000003018 6 7 0.000000109 -0.000000285 -0.000001495 7 7 0.000000015 0.000000395 0.000003798 8 7 -0.000000146 -0.000001108 0.000005144 9 7 -0.000000443 0.000002146 -0.000000618 10 6 -0.000000114 0.000000122 0.000000159 11 6 0.000000076 -0.000000396 -0.000001539 12 6 0.000000163 -0.000001146 0.000001324 13 6 -0.000000176 0.000000352 0.000000326 14 6 -0.000000127 0.000001032 -0.000002611 15 6 0.000000160 -0.000000976 -0.000001594 16 6 0.000000136 -0.000000626 -0.000000407 17 6 -0.000000297 0.000001843 0.000000673 18 6 0.000000335 -0.000001160 -0.000001434 19 6 0.000000163 -0.000000453 0.000000029 20 6 -0.000000407 0.000002199 0.000000566 21 6 0.000000241 -0.000001776 0.000003708 22 6 0.000000531 -0.000002628 -0.000001989 23 6 -0.000000233 0.000000991 0.000000433 24 6 0.000000116 -0.000000434 -0.000001424 25 6 -0.000000251 0.000000389 0.000004924 26 6 0.000000314 -0.000001258 -0.000001718 27 6 -0.000000167 0.000001090 -0.000000914 28 6 0.000000162 -0.000000599 -0.000001509 29 6 -0.000000372 0.000001730 -0.000000697 30 6 -0.000000164 0.000000886 -0.000000957 31 6 -0.000000162 0.000001693 -0.000000854 32 1 0.000000332 -0.000001262 -0.000001869 33 1 0.000000211 -0.000001360 0.000001342 34 1 0.000000433 -0.000002250 0.000000943 35 1 -0.000000283 0.000001913 -0.000002302 36 1 -0.000000178 0.000001474 -0.000002593 37 1 0.000000006 0.000000645 -0.000003815 38 1 -0.000000320 0.000001442 0.000001691 39 1 -0.000000558 0.000002777 0.000000768 40 1 0.000000264 -0.000001362 -0.000000253 41 1 -0.000000673 0.000003329 0.000000838 42 1 0.000000395 -0.000002778 0.000003438 43 1 0.000000726 -0.000003559 -0.000002175 44 1 -0.000000415 0.000001193 0.000005843 45 1 0.000000526 -0.000002429 -0.000002133 46 1 -0.000000292 0.000001698 -0.000000635 47 1 0.000000290 -0.000001230 -0.000001782 48 1 -0.000000537 0.000002920 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000066 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= 1.55D-11 DEPred=-7.65D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00134 0.00175 0.00331 0.00371 0.00571 Eigenvalues --- 0.00699 0.01022 0.01283 0.01542 0.01583 Eigenvalues --- 0.01844 0.01914 0.02061 0.02120 0.02145 Eigenvalues --- 0.02174 0.02186 0.02203 0.02215 0.02223 Eigenvalues --- 0.02234 0.02239 0.02264 0.02271 0.02292 Eigenvalues --- 0.02305 0.02308 0.02318 0.02369 0.02507 Eigenvalues --- 0.02533 0.02925 0.02990 0.03320 0.03932 Eigenvalues --- 0.04943 0.05086 0.05513 0.05596 0.05689 Eigenvalues --- 0.05899 0.05960 0.06698 0.07011 0.07434 Eigenvalues --- 0.07735 0.08301 0.08615 0.09408 0.12499 Eigenvalues --- 0.14848 0.14937 0.15762 0.15985 0.16000 Eigenvalues --- 0.16001 0.16004 0.16012 0.16014 0.16016 Eigenvalues --- 0.16099 0.16107 0.16139 0.16669 0.17503 Eigenvalues --- 0.18129 0.19411 0.21059 0.21970 0.22434 Eigenvalues --- 0.22771 0.23197 0.23856 0.24096 0.24265 Eigenvalues --- 0.24379 0.24667 0.24919 0.24995 0.25044 Eigenvalues --- 0.25432 0.25856 0.26350 0.27018 0.27743 Eigenvalues --- 0.28638 0.29602 0.30423 0.31624 0.31937 Eigenvalues --- 0.32523 0.33169 0.34185 0.34575 0.34701 Eigenvalues --- 0.34809 0.34828 0.35046 0.35200 0.35474 Eigenvalues --- 0.35518 0.35546 0.35614 0.35657 0.35689 Eigenvalues --- 0.35712 0.35787 0.35856 0.36203 0.36238 Eigenvalues --- 0.36544 0.40765 0.42294 0.42886 0.43032 Eigenvalues --- 0.43371 0.45167 0.46032 0.46250 0.46821 Eigenvalues --- 0.47173 0.47424 0.47913 0.48173 0.48241 Eigenvalues --- 0.48949 0.49883 0.50505 0.51624 0.52982 Eigenvalues --- 0.53117 0.55357 0.55829 0.56558 0.61940 Eigenvalues --- 0.63988 0.66678 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.57840536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33631 0.66369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 0.00000 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1.98287 -0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 -0.00000 0.00000 2.11015 A38 2.18982 -0.00000 -0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 -0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A54 1.92802 0.00000 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A73 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 -0.00000 -0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 0.00000 0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 -0.00000 -0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13274 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95382 D46 -3.03990 -0.00000 0.00000 0.00000 0.00001 -3.03989 D47 1.14136 -0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 -0.00000 0.00000 0.05214 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 -0.00000 0.00000 2.15926 D54 1.12534 0.00000 -0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 0.00000 -0.00000 -0.00000 -0.00000 -0.97770 D56 -3.06678 0.00000 -0.00000 -0.00000 -0.00000 -3.06679 D57 -1.07383 -0.00000 -0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 -0.00000 -0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 -0.00000 -0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 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0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D89 -3.03202 0.00000 0.00000 -0.00003 -0.00002 -3.03204 D90 0.11026 0.00000 0.00000 -0.00003 -0.00002 0.11023 D91 0.11479 0.00000 0.00000 -0.00003 -0.00003 0.11476 D92 -3.02612 -0.00000 0.00000 -0.00003 -0.00003 -3.02615 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 -0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D109 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 -0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.682914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742074 2.564965 2 9 0 -3.544099 -1.096313 1.742065 3 9 0 -7.012058 -1.095462 -1.396318 4 8 0 -0.865229 0.259275 -1.277700 5 7 0 -2.115879 2.041384 0.698019 6 7 0 1.541445 -1.027589 0.241457 7 7 0 -1.825210 2.732973 -0.428540 8 7 0 -3.466598 3.760619 0.715349 9 7 0 8.631469 0.989052 -1.646325 10 6 0 -1.554563 -0.222006 -0.147388 11 6 0 -0.891107 -1.573620 0.259093 12 6 0 -1.418869 0.803654 1.001182 13 6 0 -3.034121 -0.459184 -0.479891 14 6 0 -0.807394 -2.533716 -0.931437 15 6 0 0.474806 -1.398860 0.874064 16 6 0 -3.958746 -0.882447 0.470404 17 6 0 -3.520392 -0.262414 -1.771219 18 6 0 2.647331 -0.984033 1.066490 19 6 0 -5.295153 -1.103963 0.198059 20 6 0 -4.854909 -0.471509 -2.097412 21 6 0 -3.096851 2.668736 1.361325 22 6 0 2.403785 -1.338302 2.362193 23 6 0 -5.719123 -0.888644 -1.101635 24 6 0 3.943466 -0.568812 0.499211 25 6 0 -2.662909 3.751178 -0.373859 26 6 0 5.124091 -0.627902 1.248157 27 6 0 4.002225 -0.102794 -0.818201 28 6 0 6.330491 -0.227868 0.702082 29 6 0 5.204169 0.298880 -1.375152 30 6 0 6.375561 0.238884 -0.615464 31 6 0 7.623712 0.653810 -1.186146 32 1 0 -1.536245 -2.013688 1.023192 33 1 0 -0.361597 1.030411 1.145508 34 1 0 -1.833011 0.414641 1.929563 35 1 0 -0.149582 -2.126533 -1.698745 36 1 0 -1.795149 -2.698588 -1.365868 37 1 0 -0.410384 -3.497907 -0.606859 38 1 0 -1.056857 1.213270 -1.356936 39 1 0 -2.821385 0.056170 -2.533925 40 1 0 -5.975929 -1.431729 0.973044 41 1 0 -5.224409 -0.316794 -3.103704 42 1 0 -3.499233 2.303492 2.295322 43 1 0 3.089960 -1.379083 3.194276 44 1 0 -2.689087 4.508825 -1.144023 45 1 0 5.108154 -0.995846 2.267421 46 1 0 3.089266 -0.058999 -1.398350 47 1 0 7.239659 -0.278036 1.289791 48 1 0 5.240080 0.660280 -2.396353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623204 4.258279 6.295465 0.000000 5 N 5.099207 3.602080 6.180503 2.939983 0.000000 6 N 2.557090 5.302764 8.709152 3.123450 4.796151 7 N 5.967293 4.725414 6.518965 2.786004 1.353484 8 N 7.173816 4.964870 6.372672 4.795704 2.186438 9 N 9.345742 12.809152 15.783777 9.531827 11.050287 10 C 3.869020 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076588 6.358857 2.392051 3.842002 12 C 3.690734 2.945400 6.374826 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912641 14 C 3.907789 4.086966 6.386120 2.814967 5.029791 15 C 1.746878 4.122688 7.829419 3.029058 4.310211 16 C 5.222998 1.354544 3.585072 3.732190 3.463634 17 C 6.261881 3.610971 3.609189 2.750566 3.657496 18 C 2.535245 6.229190 9.969033 4.402172 5.654829 19 C 6.521447 2.334567 2.343047 4.864207 4.500106 20 C 7.398974 4.104898 2.352476 4.138057 4.650951 21 C 5.973856 3.810588 6.091192 4.213085 1.340094 22 C 1.716314 5.985018 10.141177 5.146603 5.883801 23 C 7.483056 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608322 11.130763 5.192946 6.600630 25 C 7.102596 5.362070 6.591695 4.030132 2.090827 26 C 4.703768 8.694876 12.429721 6.560412 7.735950 27 C 4.972218 8.030507 11.074025 4.902483 6.657899 28 C 6.076777 9.967110 13.534386 7.478986 8.745895 29 C 6.288668 9.391261 12.295561 6.070310 7.804964 30 C 6.760816 10.283012 13.476592 7.271039 8.779453 31 C 8.190626 11.677215 14.741434 8.498598 10.016740 32 H 2.769236 2.321601 6.056541 3.303139 4.109175 33 H 3.306472 3.873906 7.430265 2.592342 2.073600 34 H 3.422986 2.290406 6.337541 3.353696 2.059856 35 H 4.374095 4.941990 6.946088 2.526165 5.194452 36 H 4.778496 3.909648 5.457753 3.101851 5.179752 37 H 3.805955 4.594046 7.069447 3.843609 5.940973 38 H 5.231913 4.596123 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858014 40 H 6.916785 2.572488 2.607779 5.834775 5.199821 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871831 3.444819 6.125441 4.887053 2.129260 43 H 2.452043 6.797030 11.099763 6.190824 6.710563 44 H 8.040148 6.362242 7.082356 4.626338 3.132084 45 H 4.433534 8.668770 12.662244 7.058648 7.992149 46 H 4.901232 7.412135 10.154359 3.969117 5.991653 47 H 6.775763 10.824212 14.525660 8.518798 9.656915 48 H 7.110883 9.867822 12.417632 6.219887 8.098933 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944927 2.249154 0.000000 9 N 7.609139 10.670820 12.634172 0.000000 10 C 3.222644 2.980637 4.501277 10.366712 0.000000 11 C 2.493145 4.460060 5.940996 10.043772 1.559572 12 C 3.562877 2.435465 3.608121 10.394853 1.545835 13 C 4.666823 3.413791 4.407082 11.812872 1.534895 14 C 3.026739 5.387659 7.028650 10.100153 2.552841 15 C 1.294508 4.904986 6.494619 8.864854 2.558650 16 C 5.506867 4.293174 4.675497 12.903355 2.568647 17 C 5.500778 3.694424 4.729768 12.216771 2.550087 18 C 1.380420 6.004571 7.746945 6.860199 4.439606 19 C 6.837162 5.211066 5.222582 14.203283 3.858652 20 C 6.833219 4.715179 5.267822 13.572734 3.841500 21 C 6.035786 2.196546 1.321441 12.223780 3.607111 22 C 2.310345 6.499836 7.948112 7.763301 4.817950 23 C 7.385056 5.360198 5.476399 14.483159 4.324182 24 C 2.458987 6.711194 8.584855 5.385873 5.546773 25 C 6.394671 1.319648 1.353654 11.696644 4.131090 26 C 3.742799 7.899341 9.661415 4.826413 6.834964 27 C 2.834353 6.492488 8.547576 4.827817 5.598401 28 C 4.877160 8.749876 10.577861 3.505768 7.930682 29 C 4.217640 7.498870 9.567446 3.506602 6.889063 30 C 5.070201 8.573684 10.537636 2.591244 7.957285 31 C 6.469863 9.704588 11.673172 1.157465 9.278298 32 H 3.325008 4.972104 6.096200 10.932757 2.140261 33 H 2.945207 2.741990 4.156934 9.416543 2.159467 34 H 4.039392 3.306868 3.916438 11.073493 2.190109 35 H 2.798506 5.294898 7.175584 9.317536 2.829824 36 H 4.063077 5.511927 6.989031 11.063079 2.770565 37 H 3.260636 6.391979 7.985917 10.147334 3.500255 38 H 3.785167 1.939531 4.073107 9.695240 1.941838 39 H 5.283140 3.548279 4.969610 11.525014 2.716206 40 H 7.563694 6.044638 5.772662 15.036534 4.718822 41 H 7.581037 5.292649 5.856652 13.993374 4.713444 42 H 6.381450 3.225869 2.149558 12.822569 4.015808 43 H 3.352698 7.361569 8.691954 7.729670 5.837563 44 H 7.104143 2.100440 2.149791 11.865753 4.966003 45 H 4.102066 8.321288 9.927702 5.627697 7.128950 46 H 2.454157 5.734781 7.876329 5.645876 4.812134 47 H 5.842129 9.705189 11.457079 3.487610 8.911059 48 H 4.846323 7.621461 9.751976 3.488861 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907444 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823986 4.481741 17 C 3.571355 3.638559 1.393810 3.636538 4.924494 18 C 3.676961 4.442305 5.911485 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843545 5.816904 20 C 4.741255 4.799344 2.435528 4.689837 6.172156 21 C 4.906914 2.534533 3.630136 6.128937 5.435024 22 C 3.915956 4.588356 6.198477 4.752756 2.437039 23 C 5.062658 5.077194 2.789307 5.182693 6.521384 24 C 4.943722 5.557902 7.046800 5.336504 3.586237 25 C 5.647423 3.482279 4.228024 6.576756 6.158364 26 C 6.168893 6.702290 8.340926 6.600400 4.727598 27 C 5.221933 5.789651 7.053484 5.390236 4.121436 28 C 7.359263 7.823431 9.441744 7.676895 5.974098 29 C 6.582507 7.054530 8.321393 6.660283 5.505285 30 C 7.540191 7.980329 9.436514 7.705971 6.302365 31 C 8.919210 9.304576 10.739040 9.017137 7.717822 32 H 1.092570 2.819872 2.630470 2.149937 2.108217 33 H 2.801266 1.090904 3.464564 4.149149 2.583526 34 H 2.762397 1.088455 2.830495 4.234386 3.119116 35 H 2.165341 4.181710 3.547707 1.089622 2.745672 36 H 2.173325 4.243844 2.708309 1.091592 3.443731 37 H 2.164220 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779310 3.761193 39 H 3.766051 3.875921 2.128357 3.651251 4.959472 40 H 5.136660 5.075877 3.422148 5.617400 6.451578 41 H 5.627213 5.708558 3.420823 5.398472 7.033815 42 H 5.097112 2.872669 3.943414 6.407539 5.614301 43 H 4.949953 5.468413 7.200700 5.791723 3.496113 44 H 6.495969 4.465832 5.024066 7.292691 6.998831 45 H 6.352821 6.887931 8.610016 6.898655 4.855078 46 H 4.569963 5.179306 6.204804 4.639633 3.714094 47 H 8.297604 8.730605 10.426656 8.647370 6.869666 48 H 7.045080 7.476992 8.566705 6.994250 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633694 6.827455 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750574 1.389625 8.158220 2.421363 0.000000 21 C 3.761317 4.310899 6.813610 4.518736 4.991469 22 C 6.653455 7.303322 1.365162 8.000752 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908486 7.807555 1.474510 9.259004 9.174057 25 C 4.884921 4.335529 7.259165 5.552314 5.060295 26 C 9.119629 9.163914 2.508819 10.482843 10.526051 27 C 8.102186 7.584424 2.482817 9.406187 8.956626 28 C 10.312640 10.156688 3.777598 11.669497 11.532983 29 C 9.421286 8.751565 3.760971 10.708815 10.114356 30 C 10.451526 9.975819 4.268980 11.775849 11.350078 31 C 11.800745 11.197002 5.702743 13.111173 12.562354 32 H 2.730163 3.848705 4.308639 3.954470 4.809367 33 H 4.129682 4.489619 3.621861 5.458313 5.741267 34 H 2.886232 4.123281 4.772279 4.158208 5.112109 35 H 4.556609 3.852604 4.095675 5.578567 5.003813 36 H 3.369186 3.012593 5.347120 4.151953 3.854499 37 H 4.537841 4.636411 4.297590 5.499075 5.579842 38 H 4.018975 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629620 3.863828 2.145742 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833552 2.163827 8.933085 3.395037 1.083093 42 H 3.700228 4.808438 7.078001 4.385726 5.369786 43 H 7.573003 8.342652 2.208949 8.908598 9.588879 44 H 5.769249 4.883561 7.970898 6.332153 5.513934 45 H 9.243960 9.555121 2.738252 10.607674 10.889872 46 H 7.337901 6.623292 2.669538 8.598776 7.985535 47 H 11.244598 11.186989 4.651642 12.609343 12.561415 48 H 9.757905 8.831083 4.627893 10.992482 10.162633 21 22 23 24 25 21 C 0.000000 22 C 6.878596 0.000000 23 C 5.059390 8.842054 0.000000 24 C 7.796860 2.536422 9.799522 0.000000 25 C 2.090657 7.685061 5.603396 7.941584 0.000000 26 C 8.858021 3.024204 11.097964 1.399388 9.079904 27 C 7.926449 3.767811 9.757177 1.398642 7.711974 28 C 9.884315 4.405457 12.201771 2.419770 9.893012 29 C 9.056018 4.948764 10.991056 2.419813 8.649385 30 C 9.976897 5.208547 12.156852 2.794630 9.699924 31 C 11.201787 6.618675 13.431960 4.228409 10.773490 32 H 4.947213 4.215793 4.824632 5.691174 6.037781 33 H 3.195669 3.839070 6.118456 4.637756 3.873898 34 H 2.645964 4.605477 5.097899 6.031648 4.138473 35 H 6.406639 4.861297 5.736610 4.900056 6.528370 36 H 6.159559 5.777531 4.329351 6.398920 6.583051 37 H 7.008447 4.625874 5.935972 5.362742 7.594563 38 H 3.697147 5.684935 5.120541 5.623551 3.160193 39 H 4.698335 7.295130 3.367642 7.440008 4.282999 40 H 5.025302 8.494591 2.159903 9.968127 6.297045 41 H 5.777229 9.439748 2.140102 9.853651 5.528267 42 H 1.080585 6.936336 5.163038 8.177403 3.149565 43 H 7.617163 1.079287 9.813018 2.940814 8.493919 44 H 3.135119 8.509982 6.189959 8.513130 1.080679 45 H 9.031737 2.727612 11.339839 2.159959 9.481562 46 H 7.302355 4.030904 8.852348 2.142500 6.975281 47 H 10.748582 5.065559 13.191732 3.402125 10.819572 48 H 9.362610 5.889198 11.143589 3.402376 8.723610 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141408 8.073277 7.518857 8.387845 33 H 5.731782 4.917647 6.823777 6.153586 7.008341 34 H 7.067707 6.470543 8.280235 7.775374 8.595854 35 H 6.224288 4.701955 7.166606 5.886424 7.024684 36 H 7.680935 6.375550 8.741104 7.614155 8.715064 37 H 6.504493 5.571586 7.605648 6.821222 7.746788 38 H 6.955613 5.255147 7.803162 6.327471 7.532599 39 H 8.826250 7.037800 9.711295 8.112409 9.396685 40 H 11.132488 10.224392 12.368132 11.554377 12.564777 41 H 11.230625 9.507896 12.165838 10.588776 11.876843 42 H 9.167953 8.470898 10.274710 9.656089 10.499850 43 H 2.913648 4.308261 4.247042 5.307081 5.284610 44 H 9.651645 8.133071 10.353605 8.948774 10.033923 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327281 3.265164 0.000000 34 H 9.959642 2.608900 1.777350 0.000000 35 H 8.271467 3.056879 4.254530 4.738789 0.000000 36 H 9.999291 2.498744 4.718847 4.533596 1.773681 37 H 9.061955 2.475386 4.855804 4.874970 1.772258 38 H 8.700256 4.038326 2.603661 3.470057 3.477681 39 H 10.548637 4.311493 4.531879 4.585641 3.549683 40 H 13.927018 4.477944 6.132911 4.635492 6.447289 41 H 13.026639 5.789065 6.596795 6.113130 5.568028 42 H 11.771236 4.910161 3.575971 2.545159 6.840896 43 H 6.623870 5.149573 4.681491 5.390045 5.915655 44 H 11.009848 6.969149 4.770590 5.190582 7.126344 45 H 4.580014 6.836092 5.939914 7.091078 6.682268 46 H 4.595033 5.574947 4.423403 5.960550 3.854228 47 H 2.673218 8.949864 7.714399 9.121538 8.182247 48 H 2.673265 8.047483 6.637814 8.294727 6.107490 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980928 4.814118 0.000000 39 H 3.163259 4.707225 2.416142 0.000000 40 H 4.955236 6.143328 6.051619 4.946092 0.000000 41 H 4.522481 6.287173 4.770826 2.497654 4.292754 42 H 6.428765 7.184697 4.526894 5.369503 4.672721 43 H 6.811776 5.584841 6.680562 8.355611 9.334184 44 H 7.266027 8.341990 3.683774 4.666420 7.111645 45 H 7.984717 6.706418 7.484886 9.329375 11.167914 46 H 5.552116 4.969919 4.337133 6.019849 9.470252 47 H 9.723135 8.513989 8.835233 10.768338 13.269631 48 H 7.863736 7.240204 6.406060 8.085239 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244327 0.000000 43 H 10.484357 7.601772 0.000000 44 H 5.792651 4.165204 9.321249 0.000000 45 H 11.664988 9.218109 2.253672 10.135893 0.000000 46 H 8.490694 7.914095 4.778581 7.370147 4.288527 47 H 13.215797 11.090500 4.696740 11.287935 2.452412 48 H 10.533781 10.054231 6.327491 8.902321 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991470434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000002960 -0.000002225 2 9 0.000000438 -0.000002106 -0.000000516 3 9 -0.000000154 0.000001331 0.000000439 4 8 -0.000000317 0.000001357 0.000000505 5 7 0.000000048 -0.000001024 0.000002769 6 7 0.000000292 -0.000000191 -0.000001347 7 7 -0.000000228 0.000000422 0.000003119 8 7 0.000000233 -0.000000852 0.000005154 9 7 -0.000000273 0.000002276 -0.000000675 10 6 0.000000168 0.000000117 0.000000214 11 6 0.000000148 -0.000000344 -0.000001405 12 6 0.000000203 -0.000001278 0.000001307 13 6 0.000000024 0.000000515 0.000000011 14 6 -0.000000058 0.000000931 -0.000002712 15 6 0.000000232 -0.000001041 -0.000001415 16 6 -0.000000054 -0.000000882 0.000000490 17 6 -0.000000493 0.000001889 0.000000390 18 6 -0.000000024 -0.000001139 -0.000001901 19 6 0.000000151 -0.000000425 0.000000036 20 6 -0.000000523 0.000002156 0.000000736 21 6 0.000000092 -0.000001511 0.000004081 22 6 0.000000692 -0.000002636 -0.000001801 23 6 -0.000000257 0.000001088 -0.000000024 24 6 0.000000185 -0.000000432 -0.000001396 25 6 -0.000000305 0.000000104 0.000005236 26 6 0.000000360 -0.000001332 -0.000001721 27 6 -0.000000208 0.000001123 -0.000000903 28 6 0.000000176 -0.000000639 -0.000001487 29 6 -0.000000257 0.000001814 -0.000000592 30 6 -0.000000069 0.000001003 -0.000001140 31 6 -0.000000559 0.000001485 -0.000000661 32 1 0.000000262 -0.000001225 -0.000001884 33 1 0.000000199 -0.000001331 0.000001377 34 1 0.000000348 -0.000002362 0.000000986 35 1 -0.000000288 0.000001935 -0.000002283 36 1 -0.000000187 0.000001478 -0.000002598 37 1 -0.000000029 0.000000682 -0.000003788 38 1 -0.000000319 0.000001555 0.000001764 39 1 -0.000000504 0.000002737 0.000000811 40 1 0.000000240 -0.000001361 -0.000000254 41 1 -0.000000654 0.000003322 0.000000897 42 1 0.000000410 -0.000002763 0.000003567 43 1 0.000000779 -0.000003563 -0.000002129 44 1 -0.000000390 0.000001129 0.000005816 45 1 0.000000529 -0.000002496 -0.000002197 46 1 -0.000000304 0.000001734 -0.000000590 47 1 0.000000304 -0.000001272 -0.000001815 48 1 -0.000000563 0.000002984 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005816 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000123 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= -3.00D-11 DEPred=-2.68D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00262 0.00323 0.00429 0.00574 Eigenvalues --- 0.01005 0.01087 0.01305 0.01537 0.01639 Eigenvalues --- 0.01866 0.01953 0.02055 0.02119 0.02148 Eigenvalues --- 0.02174 0.02185 0.02202 0.02216 0.02227 Eigenvalues --- 0.02233 0.02238 0.02267 0.02276 0.02302 Eigenvalues --- 0.02308 0.02314 0.02319 0.02372 0.02519 Eigenvalues --- 0.02548 0.02917 0.03096 0.03457 0.03928 Eigenvalues --- 0.04940 0.05108 0.05507 0.05583 0.05684 Eigenvalues --- 0.05769 0.05896 0.06657 0.06962 0.07445 Eigenvalues --- 0.07698 0.08305 0.08384 0.09411 0.12281 Eigenvalues --- 0.14431 0.14857 0.15675 0.15983 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16015 0.16016 Eigenvalues --- 0.16061 0.16108 0.16140 0.16657 0.17361 Eigenvalues --- 0.18066 0.19271 0.20957 0.21963 0.22405 Eigenvalues --- 0.22746 0.23110 0.23799 0.23943 0.24263 Eigenvalues --- 0.24442 0.24645 0.24920 0.25004 0.25053 Eigenvalues --- 0.25255 0.25855 0.26343 0.26967 0.27541 Eigenvalues --- 0.28379 0.29598 0.30460 0.31600 0.31762 Eigenvalues --- 0.32402 0.32503 0.33748 0.34573 0.34706 Eigenvalues --- 0.34786 0.34825 0.35003 0.35097 0.35382 Eigenvalues --- 0.35514 0.35540 0.35626 0.35658 0.35691 Eigenvalues --- 0.35705 0.35739 0.35816 0.36159 0.36237 Eigenvalues --- 0.36468 0.40713 0.42289 0.42790 0.42941 Eigenvalues --- 0.43375 0.44774 0.45742 0.46322 0.46663 Eigenvalues --- 0.47108 0.47552 0.47837 0.48140 0.48240 Eigenvalues --- 0.48709 0.49832 0.49929 0.51617 0.52563 Eigenvalues --- 0.53078 0.55286 0.55916 0.56626 0.61776 Eigenvalues --- 0.64011 0.66521 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.59644912D-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= 1.31656986D-03 Quartic linear search produced a step of -0.24493. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89788 A25 1.94250 0.00000 -0.00000 0.00000 0.00000 1.94251 A26 1.90731 0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 -0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 0.00000 2.14382 A56 2.21133 0.00000 -0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 -0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 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-0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.360717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748016 -1.742086 2.564966 2 9 0 -3.544098 -1.096271 1.742078 3 9 0 -7.012057 -1.095451 -1.396304 4 8 0 -0.865225 0.259266 -1.277704 5 7 0 -2.115868 2.041387 0.698010 6 7 0 1.541444 -1.027591 0.241460 7 7 0 -1.825193 2.732978 -0.428547 8 7 0 -3.466626 3.760592 0.715309 9 7 0 8.631462 0.989082 -1.646312 10 6 0 -1.554559 -0.222006 -0.147388 11 6 0 -0.891108 -1.573621 0.259100 12 6 0 -1.418854 0.803661 1.001176 13 6 0 -3.034118 -0.459178 -0.479887 14 6 0 -0.807400 -2.533723 -0.931426 15 6 0 0.474806 -1.398863 0.874068 16 6 0 -3.958745 -0.882423 0.470415 17 6 0 -3.520388 -0.262425 -1.771218 18 6 0 2.647332 -0.984043 1.066490 19 6 0 -5.295153 -1.103936 0.198072 20 6 0 -4.854906 -0.471519 -2.097408 21 6 0 -3.096869 2.668717 1.361295 22 6 0 2.403790 -1.338320 2.362192 23 6 0 -5.719122 -0.888634 -1.101624 24 6 0 3.943466 -0.568816 0.499212 25 6 0 -2.662916 3.751164 -0.373883 26 6 0 5.124099 -0.627951 1.248142 27 6 0 4.002215 -0.102748 -0.818182 28 6 0 6.330497 -0.227908 0.702069 29 6 0 5.204157 0.298936 -1.375131 30 6 0 6.375557 0.238896 -0.615459 31 6 0 7.623706 0.653831 -1.186138 32 1 0 -1.536248 -2.013681 1.023201 33 1 0 -0.361581 1.030420 1.145485 34 1 0 -1.832982 0.414654 1.929565 35 1 0 -0.149594 -2.126542 -1.698740 36 1 0 -1.795157 -2.698602 -1.365848 37 1 0 -0.410383 -3.497910 -0.606843 38 1 0 -1.056845 1.213262 -1.356941 39 1 0 -2.821379 0.056143 -2.533928 40 1 0 -5.975932 -1.431686 0.973062 41 1 0 -5.224405 -0.316817 -3.103702 42 1 0 -3.499259 2.303468 2.295286 43 1 0 3.089967 -1.379104 3.194273 44 1 0 -2.689095 4.508809 -1.144050 45 1 0 5.108168 -0.995938 2.267390 46 1 0 3.089249 -0.058919 -1.398319 47 1 0 7.239672 -0.278112 1.289764 48 1 0 5.240060 0.660377 -2.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417744 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623210 4.258277 6.295464 0.000000 5 N 5.099218 3.602057 6.180500 2.939984 0.000000 6 N 2.557090 5.302764 8.709149 3.123447 4.796144 7 N 5.967304 4.725398 6.518971 2.786011 1.353485 8 N 7.173834 4.964813 6.372609 4.795692 2.186438 9 N 9.345741 12.809143 15.783772 9.531818 11.050262 10 C 3.869026 2.879703 5.666303 1.408694 2.480466 11 C 2.834101 3.076596 6.358854 2.392051 3.841999 12 C 3.690744 2.945392 6.374830 2.407522 1.452482 13 C 5.022103 2.367085 4.131424 2.420077 2.912637 14 C 3.907782 4.086980 6.386119 2.814967 5.029789 15 C 1.746878 4.122692 7.829417 3.029059 4.310209 16 C 5.223003 1.354544 3.585071 3.732190 3.463620 17 C 6.261881 3.610970 3.609189 2.750565 3.657501 18 C 2.535244 6.229191 9.969030 4.402172 5.654828 19 C 6.521450 2.334568 2.343047 4.864206 4.500094 20 C 7.398973 4.104898 2.352476 4.138057 4.650955 21 C 5.973872 3.810531 6.091142 4.213075 1.340094 22 C 1.716314 5.985023 10.141176 5.146609 5.883810 23 C 7.483056 3.586152 1.342122 4.990891 4.980677 24 C 3.981809 7.608320 11.130760 5.192943 6.600622 25 C 7.102612 5.362033 6.591665 4.030128 2.090826 26 C 4.703768 8.694880 12.429720 6.560416 7.735964 27 C 4.972216 8.030495 11.074018 4.902467 6.657859 28 C 6.076777 9.967111 13.534384 7.478987 8.745902 29 C 6.288666 9.391248 12.295554 6.070293 7.804922 30 C 6.760814 10.283005 13.476587 7.271032 8.779434 31 C 8.190624 11.677207 14.741429 8.498589 10.016717 32 H 2.769236 2.321613 6.056537 3.303139 4.109171 33 H 3.306497 3.873907 7.430266 2.592331 2.073599 34 H 3.422983 2.290407 6.337558 3.353695 2.059857 35 H 4.374095 4.941998 6.946079 2.526159 5.194447 36 H 4.778488 3.909663 5.457754 3.101859 5.179755 37 H 3.805940 4.594069 7.069453 3.843606 5.940971 38 H 5.231918 4.596117 6.387195 0.976271 2.455636 39 H 6.478652 4.487161 4.492454 2.333644 3.858026 40 H 6.916790 2.572490 2.607778 5.834775 5.199806 41 H 8.356734 5.187732 2.591753 4.761154 5.447673 42 H 5.871847 3.444746 6.125376 4.887039 2.129260 43 H 2.452044 6.797035 11.099763 6.190830 6.710574 44 H 8.040163 6.362207 7.082327 4.626335 3.132083 45 H 4.433534 8.668779 12.662244 7.058658 7.992184 46 H 4.901230 7.412118 10.154349 3.969088 5.991588 47 H 6.775763 10.824216 14.525660 8.518804 9.656934 48 H 7.110881 9.867804 12.417622 6.219863 8.098872 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944926 2.249155 0.000000 9 N 7.609139 10.670790 12.634170 0.000000 10 C 3.222640 2.980641 4.501258 10.366702 0.000000 11 C 2.493145 4.460063 5.940980 10.043773 1.559571 12 C 3.562866 2.435464 3.608120 10.394827 1.545835 13 C 4.666820 3.413795 4.407042 11.812864 1.534895 14 C 3.026741 5.387664 7.028628 10.100164 2.552841 15 C 1.294509 4.904988 6.494618 8.864854 2.558649 16 C 5.506867 4.293169 4.675440 12.903348 2.568647 17 C 5.500773 3.694440 4.729732 12.216764 2.550087 18 C 1.380419 6.004570 7.746958 6.860199 4.439604 19 C 6.837161 5.211063 5.222516 14.203277 3.858651 20 C 6.833214 4.715194 5.267775 13.572728 3.841500 21 C 6.035782 2.196547 1.321441 12.223772 3.607093 22 C 2.310345 6.499845 7.948138 7.763298 4.817953 23 C 7.385053 5.360204 5.476339 14.483154 4.324181 24 C 2.458987 6.711186 8.584866 5.385873 5.546769 25 C 6.394669 1.319648 1.353654 11.696630 4.131081 26 C 3.742798 7.899354 9.661458 4.826412 6.834966 27 C 2.834355 6.492445 8.547547 4.827817 5.598385 28 C 4.877159 8.749881 10.577898 3.505767 7.930682 29 C 4.217642 7.498823 9.567417 3.506603 6.889047 30 C 5.070201 8.573662 10.537639 2.591244 7.957276 31 C 6.469863 9.704561 11.673171 1.157465 9.278288 32 H 3.325009 4.972106 6.096178 10.932759 2.140261 33 H 2.945195 2.741978 4.156945 9.416509 2.159464 34 H 4.039371 3.306868 3.916441 11.073457 2.190112 35 H 2.798515 5.294899 7.175561 9.317553 2.829819 36 H 4.063081 5.511941 6.989006 11.063094 2.770571 37 H 3.260633 6.391983 7.985897 10.147342 3.500255 38 H 3.785158 1.939539 4.073101 9.695219 1.941838 39 H 5.283132 3.548304 4.969590 11.525007 2.716206 40 H 7.563695 6.044631 5.772590 15.036529 4.718822 41 H 7.581031 5.292669 5.856611 13.993369 4.713444 42 H 6.381445 3.225870 2.149558 12.822566 4.015785 43 H 3.352698 7.361578 8.691987 7.729666 5.837567 44 H 7.104142 2.100440 2.149791 11.865739 4.965996 45 H 4.102062 8.321322 9.927770 5.627696 7.128959 46 H 2.454160 5.734710 7.876267 5.645877 4.812108 47 H 5.842128 9.705206 11.457134 3.487608 8.911063 48 H 4.846325 7.621391 9.751919 3.488862 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529305 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907441 3.876693 2.488326 0.000000 16 C 3.151636 3.094452 1.391813 3.823994 4.481743 17 C 3.571349 3.638564 1.393810 3.636530 4.924490 18 C 3.676960 4.442299 5.911484 4.281162 2.220129 19 C 4.429440 4.394268 2.446961 4.843551 5.816904 20 C 4.741250 4.799349 2.435528 4.689830 6.172152 21 C 4.906897 2.534532 3.630099 6.128916 5.435021 22 C 3.915956 4.588360 6.198479 4.752751 2.437039 23 C 5.062657 5.077197 2.789307 5.182692 6.521383 24 C 4.943722 5.557890 7.046796 5.336507 3.586237 25 C 5.647416 3.482277 4.228003 6.576747 6.158365 26 C 6.168891 6.702294 8.340928 6.600391 4.727596 27 C 5.221935 5.789614 7.053472 5.390255 4.121437 28 C 7.359262 7.823429 9.441743 7.676891 5.974097 29 C 6.582509 7.054491 8.321380 6.660303 5.505286 30 C 7.540191 7.980307 9.436507 7.705979 6.302365 31 C 8.919210 9.304552 10.739032 9.017146 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108218 33 H 2.801268 1.090904 3.464562 4.149148 2.583529 34 H 2.762393 1.088455 2.830507 4.234385 3.119102 35 H 2.165341 4.181705 3.547701 1.089622 2.745676 36 H 2.173326 4.243849 2.708315 1.091592 3.443730 37 H 2.164219 4.701728 4.016714 1.092077 2.717105 38 H 3.225798 2.420649 2.734208 3.779310 3.761191 39 H 3.766043 3.875928 2.128356 3.651237 4.959467 40 H 5.136665 5.075877 3.422149 5.617409 6.451581 41 H 5.627207 5.708565 3.420823 5.398462 7.033810 42 H 5.097090 2.872669 3.943368 6.407511 5.614295 43 H 4.949953 5.468419 7.200703 5.791718 3.496113 44 H 6.495963 4.465829 5.024047 7.292684 6.998833 45 H 6.352816 6.887952 8.610022 6.898634 4.855074 46 H 4.569967 5.179249 6.204785 4.639668 3.714096 47 H 8.297602 8.730612 10.426659 8.647359 6.869665 48 H 7.045084 7.476939 8.566688 6.994280 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827451 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750575 1.389625 8.158217 2.421363 0.000000 21 C 3.761262 4.310869 6.813619 4.518678 4.991432 22 C 6.653459 7.303322 1.365162 8.000754 8.563179 23 C 2.360142 2.382210 8.643342 1.383950 1.382910 24 C 7.908484 7.807550 1.474510 9.259002 9.174053 25 C 4.884889 4.335516 7.259173 5.552278 5.060277 26 C 9.119632 9.163913 2.508819 10.482844 10.526049 27 C 8.102176 7.584413 2.482817 9.406178 8.956617 28 C 10.312641 10.156686 3.777598 11.669497 11.532981 29 C 9.421275 8.751554 3.760970 10.708805 10.114347 30 C 10.451520 9.975812 4.268980 11.775843 11.350073 31 C 11.800738 11.196994 5.702742 13.111167 12.562348 32 H 2.730167 3.848699 4.308639 3.954471 4.809361 33 H 4.129683 4.489618 3.621858 5.458315 5.741267 34 H 2.886243 4.123296 4.772260 4.158222 5.112127 35 H 4.556611 3.852588 4.095681 5.578566 5.003798 36 H 3.369197 3.012591 5.347120 4.151961 3.854497 37 H 4.537856 4.636406 4.297580 5.499089 5.579840 38 H 4.018975 2.901435 4.941872 5.074518 4.220432 39 H 3.346728 1.082510 6.629615 3.863828 2.145742 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833552 2.163827 8.933081 3.395037 1.083093 42 H 3.700160 4.808399 7.078012 4.385651 5.369738 43 H 7.573007 8.342653 2.208950 8.908601 9.588879 44 H 5.769219 4.883550 7.970907 6.332119 5.513918 45 H 9.243967 9.555123 2.738251 10.607678 10.889873 46 H 7.337885 6.623275 2.669537 8.598763 7.985522 47 H 11.244602 11.186990 4.651642 12.609346 12.561415 48 H 9.757889 8.831068 4.627893 10.992469 10.162621 21 22 23 24 25 21 C 0.000000 22 C 6.878618 0.000000 23 C 5.059341 8.842055 0.000000 24 C 7.796866 2.536421 9.799518 0.000000 25 C 2.090657 7.685080 5.603367 7.941588 0.000000 26 C 8.858055 3.024205 11.097964 1.399388 9.079935 27 C 7.926419 3.767808 9.757168 1.398642 7.711939 28 C 9.884343 4.405457 12.201769 2.419770 9.893036 29 C 9.055987 4.948761 10.991048 2.419813 8.649348 30 C 9.976894 5.208545 12.156847 2.794630 9.699916 31 C 11.201781 6.618673 13.431954 4.228409 10.773478 32 H 4.947191 4.215793 4.824629 5.691175 6.037770 33 H 3.195683 3.839085 6.118457 4.637742 3.873896 34 H 2.645967 4.605466 5.097916 6.031623 4.138474 35 H 6.406617 4.861300 5.736602 4.900066 6.528358 36 H 6.159535 5.777526 4.329353 6.398924 6.583045 37 H 7.008428 4.625859 5.935978 5.362737 7.594554 38 H 3.697141 5.684938 5.120545 5.623541 3.160192 39 H 4.698319 7.295129 3.367642 7.440002 4.282999 40 H 5.025240 8.494595 2.159903 9.968126 6.297005 41 H 5.777198 9.439747 2.140102 9.853646 5.528255 42 H 1.080585 6.936359 5.162974 8.177411 3.149564 43 H 7.617191 1.079287 9.813019 2.940813 8.493942 44 H 3.135119 8.510001 6.189931 8.513134 1.080679 45 H 9.031796 2.727614 11.339841 2.159958 9.481617 46 H 7.302296 4.030901 8.852336 2.142500 6.975214 47 H 10.748627 5.065560 13.191732 3.402125 10.819613 48 H 9.362556 5.889196 11.143578 3.402376 8.723545 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452586 2.452731 1.433780 32 H 6.806694 6.141411 8.073276 7.518860 8.387846 33 H 5.731790 4.917597 6.823775 6.153536 7.008313 34 H 7.067697 6.470497 8.280218 7.775328 8.595821 35 H 6.224286 4.701983 7.166608 5.886452 7.024698 36 H 7.680927 6.375572 8.741102 7.614178 8.715075 37 H 6.504470 5.571607 7.605631 6.821243 7.746791 38 H 6.955616 5.255114 7.803160 6.327437 7.532581 39 H 8.826248 7.037788 9.711292 8.112396 9.396677 40 H 11.132491 10.224385 12.368133 11.554369 12.564773 41 H 11.230623 9.507888 12.165835 10.588768 11.876838 42 H 9.167990 8.470872 10.274741 9.656063 10.499851 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651678 8.133036 10.353632 8.948735 10.033917 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327250 3.265172 0.000000 34 H 9.959606 2.608900 1.777350 0.000000 35 H 8.271483 3.056880 4.254523 4.738784 0.000000 36 H 9.999304 2.498741 4.718849 4.533601 1.773682 37 H 9.061960 2.475389 4.855801 4.874968 1.772259 38 H 8.700236 4.038326 2.603644 3.470056 3.477675 39 H 10.548629 4.311485 4.531876 4.585655 3.549660 40 H 13.927013 4.477949 6.132914 4.635505 6.447291 41 H 13.026633 5.789057 6.596794 6.113148 5.568009 42 H 11.771235 4.910131 3.575992 2.545162 6.840869 43 H 6.623867 5.149574 4.681508 5.390035 5.915657 44 H 11.009836 6.969140 4.770585 5.190582 7.126333 45 H 4.580014 6.836087 5.939945 7.091083 6.682255 46 H 4.595033 5.574951 4.423327 5.960490 3.854273 47 H 2.673218 8.949862 7.714409 9.121530 8.182243 48 H 2.673265 8.047487 6.637746 8.294670 6.107529 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980938 4.814115 0.000000 39 H 3.163252 4.707213 2.416155 0.000000 40 H 4.955246 6.143348 6.051619 4.946092 0.000000 41 H 4.522475 6.287167 4.770836 2.497654 4.292754 42 H 6.428730 7.184671 4.526887 5.369478 4.672639 43 H 6.811770 5.584825 6.680566 8.355610 9.334188 44 H 7.266023 8.341982 3.683774 4.666422 7.111606 45 H 7.984697 6.706377 7.484900 9.329376 11.167920 46 H 5.552153 4.969961 4.337079 6.019831 9.470240 47 H 9.723126 8.513963 8.835238 10.768337 13.269635 48 H 7.863770 7.240240 6.406012 8.085223 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244285 0.000000 43 H 10.484356 7.601803 0.000000 44 H 5.792641 4.165204 9.321273 0.000000 45 H 11.664986 9.218171 2.253678 10.135950 0.000000 46 H 8.490682 7.914041 4.778576 7.370079 4.288527 47 H 13.215795 11.090548 4.696742 11.287979 2.452414 48 H 10.533771 10.054183 6.327486 8.902253 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746838 0.0627173 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3006946842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2248 2048. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000601 -0.000003112 -0.000002147 2 9 0.000000413 -0.000002161 -0.000000322 3 9 -0.000000363 0.000001311 0.000000314 4 8 -0.000000280 0.000001414 0.000000441 5 7 -0.000000616 -0.000001213 0.000002806 6 7 -0.000000065 -0.000000359 -0.000001272 7 7 -0.000000297 0.000000251 0.000003663 8 7 0.000000158 -0.000001145 0.000005153 9 7 -0.000000577 0.000002102 -0.000000631 10 6 0.000000009 0.000000095 0.000000183 11 6 0.000000134 -0.000000338 -0.000001482 12 6 0.000000617 -0.000000981 0.000001331 13 6 -0.000000284 0.000000294 0.000000247 14 6 -0.000000066 0.000000891 -0.000002656 15 6 0.000000338 -0.000000931 -0.000001658 16 6 0.000000276 -0.000000680 -0.000000262 17 6 -0.000000326 0.000001918 0.000000670 18 6 0.000000362 -0.000001230 -0.000001454 19 6 0.000000015 -0.000000439 -0.000000074 20 6 -0.000000428 0.000002195 0.000000574 21 6 0.000000693 -0.000001477 0.000003948 22 6 0.000000536 -0.000002408 -0.000001878 23 6 -0.000000062 0.000000999 0.000000528 24 6 0.000000185 -0.000000423 -0.000001326 25 6 -0.000000268 0.000000547 0.000004943 26 6 0.000000433 -0.000001309 -0.000001831 27 6 -0.000000185 0.000001277 -0.000001060 28 6 -0.000000039 -0.000000570 -0.000001483 29 6 -0.000000269 0.000001634 -0.000000573 30 6 -0.000000160 0.000000919 -0.000001145 31 6 -0.000000076 0.000001735 -0.000000748 32 1 0.000000304 -0.000001263 -0.000001872 33 1 0.000000206 -0.000001365 0.000001587 34 1 0.000000193 -0.000002335 0.000000830 35 1 -0.000000270 0.000001904 -0.000002233 36 1 -0.000000204 0.000001518 -0.000002609 37 1 -0.000000051 0.000000626 -0.000003837 38 1 -0.000000360 0.000001569 0.000001637 39 1 -0.000000519 0.000002793 0.000000805 40 1 0.000000298 -0.000001379 -0.000000224 41 1 -0.000000684 0.000003341 0.000000837 42 1 0.000000330 -0.000002769 0.000003423 43 1 0.000000770 -0.000003541 -0.000002188 44 1 -0.000000434 0.000001215 0.000005849 45 1 0.000000527 -0.000002431 -0.000002073 46 1 -0.000000265 0.000001631 -0.000000655 47 1 0.000000301 -0.000001202 -0.000001734 48 1 -0.000000549 0.000002883 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000079 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 5.05D-11 DEPred=-6.36D-12 R=-7.94D+00 Trust test=-7.94D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00258 0.00282 0.00373 0.00548 Eigenvalues --- 0.00772 0.01025 0.01304 0.01527 0.01578 Eigenvalues --- 0.01849 0.01922 0.02058 0.02120 0.02146 Eigenvalues --- 0.02174 0.02186 0.02201 0.02216 0.02223 Eigenvalues --- 0.02234 0.02239 0.02266 0.02274 0.02295 Eigenvalues --- 0.02305 0.02310 0.02318 0.02369 0.02518 Eigenvalues --- 0.02537 0.02946 0.03027 0.03409 0.03941 Eigenvalues --- 0.04948 0.05054 0.05503 0.05599 0.05684 Eigenvalues --- 0.05862 0.05892 0.06696 0.06915 0.07436 Eigenvalues --- 0.07721 0.08314 0.08472 0.09409 0.12511 Eigenvalues --- 0.14773 0.14934 0.15665 0.15991 0.16000 Eigenvalues --- 0.16001 0.16003 0.16011 0.16014 0.16022 Eigenvalues --- 0.16077 0.16101 0.16149 0.16679 0.17359 Eigenvalues --- 0.18101 0.19180 0.20908 0.21975 0.22424 Eigenvalues --- 0.22763 0.23189 0.23765 0.24037 0.24351 Eigenvalues --- 0.24565 0.24648 0.24898 0.24989 0.25035 Eigenvalues --- 0.25196 0.25859 0.26341 0.26982 0.27504 Eigenvalues --- 0.28577 0.29610 0.30523 0.31697 0.31800 Eigenvalues --- 0.32405 0.32889 0.33822 0.34573 0.34703 Eigenvalues --- 0.34761 0.34833 0.35031 0.35145 0.35479 Eigenvalues --- 0.35514 0.35553 0.35626 0.35655 0.35675 Eigenvalues --- 0.35709 0.35739 0.35821 0.36222 0.36258 Eigenvalues --- 0.36388 0.40801 0.42315 0.42905 0.43118 Eigenvalues --- 0.43370 0.44994 0.45673 0.46179 0.46626 Eigenvalues --- 0.47047 0.47330 0.47794 0.48105 0.48232 Eigenvalues --- 0.48706 0.49668 0.49915 0.51617 0.52949 Eigenvalues --- 0.53139 0.55385 0.55858 0.56508 0.61901 Eigenvalues --- 0.64069 0.66069 1.30258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.19832539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86419 0.13581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 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-3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.491984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742106 2.564954 2 9 0 -3.544089 -1.096310 1.742071 3 9 0 -7.012073 -1.095459 -1.396283 4 8 0 -0.865238 0.259250 -1.277722 5 7 0 -2.115858 2.041383 0.697993 6 7 0 1.541439 -1.027594 0.241455 7 7 0 -1.825202 2.732953 -0.428581 8 7 0 -3.466533 3.760653 0.715342 9 7 0 8.631454 0.989106 -1.646294 10 6 0 -1.554565 -0.222019 -0.147402 11 6 0 -0.891112 -1.573633 0.259085 12 6 0 -1.418858 0.803648 1.001161 13 6 0 -3.034127 -0.459193 -0.479891 14 6 0 -0.807400 -2.533733 -0.931443 15 6 0 0.474800 -1.398875 0.874057 16 6 0 -3.958746 -0.882448 0.470414 17 6 0 -3.520408 -0.262426 -1.771216 18 6 0 2.647323 -0.984044 1.066489 19 6 0 -5.295156 -1.103959 0.198080 20 6 0 -4.854928 -0.471517 -2.097397 21 6 0 -3.096795 2.668767 1.361320 22 6 0 2.403778 -1.338327 2.362188 23 6 0 -5.719135 -0.888644 -1.101611 24 6 0 3.943457 -0.568810 0.499216 25 6 0 -2.662874 3.751179 -0.373888 26 6 0 5.124085 -0.627922 1.248156 27 6 0 4.002212 -0.102757 -0.818183 28 6 0 6.330483 -0.227875 0.702088 29 6 0 5.204155 0.298930 -1.375128 30 6 0 6.375549 0.238912 -0.615446 31 6 0 7.623699 0.653852 -1.186120 32 1 0 -1.536253 -2.013698 1.023183 33 1 0 -0.361583 1.030396 1.145482 34 1 0 -1.833000 0.414644 1.929545 35 1 0 -0.149585 -2.126554 -1.698751 36 1 0 -1.795155 -2.698602 -1.365875 37 1 0 -0.410394 -3.497924 -0.606861 38 1 0 -1.056862 1.213245 -1.356964 39 1 0 -2.821405 0.056151 -2.533929 40 1 0 -5.975928 -1.431719 0.973072 41 1 0 -5.224435 -0.316805 -3.103687 42 1 0 -3.499161 2.303544 2.295332 43 1 0 3.089952 -1.379113 3.194271 44 1 0 -2.689055 4.508818 -1.144061 45 1 0 5.108151 -0.995895 2.267410 46 1 0 3.089251 -0.058946 -1.398328 47 1 0 7.239654 -0.278060 1.289792 48 1 0 5.240063 0.660357 -2.396319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623218 4.258279 6.295465 0.000000 5 N 5.099220 3.602091 6.180508 2.939983 0.000000 6 N 2.557090 5.302750 8.709154 3.123453 4.796130 7 N 5.967311 4.725416 6.518958 2.785997 1.353484 8 N 7.173824 4.964904 6.372726 4.795713 2.186438 9 N 9.345742 12.809131 15.783785 9.531825 11.050235 10 C 3.869027 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842003 12 C 3.690746 2.945403 6.374826 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912646 14 C 3.907781 4.086971 6.386131 2.814961 5.029791 15 C 1.746878 4.122677 7.829417 3.029065 4.310207 16 C 5.222990 1.354544 3.585072 3.732191 3.463642 17 C 6.261883 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229173 9.969032 4.402180 5.654812 19 C 6.521436 2.334567 2.343047 4.864206 4.500113 20 C 7.398972 4.104898 2.352476 4.138057 4.650954 21 C 5.973862 3.810623 6.091237 4.213094 1.340094 22 C 1.716314 5.985001 10.141171 5.146617 5.883799 23 C 7.483048 3.586151 1.342122 4.990892 4.980686 24 C 3.981810 7.608304 11.130765 5.192951 6.600600 25 C 7.102610 5.362086 6.591716 4.030134 2.090827 26 C 4.703768 8.694860 12.429722 6.560421 7.735933 27 C 4.972217 8.030486 11.074030 4.902478 6.657846 28 C 6.076777 9.967092 13.534389 7.478993 8.745869 29 C 6.288667 9.391240 12.295568 6.070304 7.804906 30 C 6.760815 10.282992 13.476598 7.271040 8.779409 31 C 8.190625 11.677194 14.741442 8.498597 10.016692 32 H 2.769234 2.321596 6.056533 3.303138 4.109181 33 H 3.306487 3.873905 7.430265 2.592345 2.073601 34 H 3.422996 2.290405 6.337534 3.353696 2.059857 35 H 4.374088 4.941995 6.946106 2.526160 5.194449 36 H 4.778491 3.909660 5.457768 3.101840 5.179755 37 H 3.805943 4.594048 7.069455 3.843605 5.940974 38 H 5.231930 4.596124 6.387190 0.976272 2.455632 39 H 6.478659 4.487161 4.492454 2.333644 3.858012 40 H 6.916770 2.572489 2.607779 5.834775 5.199831 41 H 8.356735 5.187732 2.591753 4.761154 5.447667 42 H 5.871831 3.444868 6.125503 4.887065 2.129259 43 H 2.452043 6.797011 11.099755 6.190839 6.710563 44 H 8.040163 6.362256 7.082374 4.626338 3.132084 45 H 4.433534 8.668755 12.662242 7.058663 7.992148 46 H 4.901231 7.412114 10.154365 3.969103 5.991587 47 H 6.775763 10.824195 14.525662 8.518808 9.656896 48 H 7.110882 9.867800 12.417641 6.219875 8.098862 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944901 2.249154 0.000000 9 N 7.609139 10.670777 12.634084 0.000000 10 C 3.222639 2.980631 4.501290 10.366701 0.000000 11 C 2.493145 4.460055 5.941007 10.043773 1.559572 12 C 3.562858 2.435466 3.608121 10.394815 1.545835 13 C 4.666821 3.413785 4.407114 11.812868 1.534895 14 C 3.026745 5.387649 7.028668 10.100167 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506861 4.293172 4.675537 12.903345 2.568647 17 C 5.500783 3.694413 4.729803 12.216779 2.550087 18 C 1.380420 6.004563 7.746914 6.860199 4.439604 19 C 6.837158 5.211063 5.222631 14.203278 3.858652 20 C 6.833224 4.715169 5.267865 13.572745 3.841501 21 C 6.035760 2.196546 1.321441 12.223700 3.607126 22 C 2.310345 6.499845 7.948097 7.763300 4.817952 23 C 7.385057 5.360191 5.476450 14.483164 4.324182 24 C 2.458987 6.711176 8.584807 5.385873 5.546768 25 C 6.394651 1.319648 1.353654 11.696577 4.131095 26 C 3.742799 7.899337 9.661377 4.826413 6.834963 27 C 2.834354 6.492442 8.547502 4.827817 5.598388 28 C 4.877159 8.749864 10.577809 3.505768 7.930678 29 C 4.217641 7.498818 9.567362 3.506602 6.889049 30 C 5.070201 8.573650 10.537563 2.591244 7.957276 31 C 6.469863 9.704549 11.673089 1.157465 9.278288 32 H 3.325009 4.972103 6.096218 10.932758 2.140261 33 H 2.945180 2.741998 4.156925 9.416499 2.159467 34 H 4.039373 3.306868 3.916439 11.073456 2.190108 35 H 2.798513 5.294887 7.175596 9.317550 2.829825 36 H 4.063082 5.511916 6.989059 11.063092 2.770565 37 H 3.260647 6.391971 7.985934 10.147358 3.500255 38 H 3.785165 1.939523 4.073112 9.695227 1.941837 39 H 5.283149 3.548264 4.969636 11.525029 2.716206 40 H 7.563688 6.044638 5.772713 15.036525 4.718822 41 H 7.581045 5.292637 5.856694 13.993394 4.713444 42 H 6.381421 3.225869 2.149558 12.822479 4.015827 43 H 3.352698 7.361582 8.691937 7.729668 5.837567 44 H 7.104125 2.100440 2.149791 11.865687 4.966005 45 H 4.102064 8.321301 9.927681 5.627697 7.128954 46 H 2.454158 5.734715 7.876245 5.645876 4.812114 47 H 5.842128 9.705185 11.457034 3.487609 8.911058 48 H 4.846324 7.621392 9.751875 3.488861 7.211324 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823993 4.481735 17 C 3.571356 3.638557 1.393810 3.636545 4.924497 18 C 3.676961 4.442290 5.911483 4.281166 2.220129 19 C 4.429437 4.394268 2.446961 4.843554 5.816898 20 C 4.741255 4.799343 2.435528 4.689846 6.172158 21 C 4.906926 2.534533 3.630167 6.128955 5.435019 22 C 3.915956 4.588354 6.198476 4.752754 2.437039 23 C 5.062658 5.077193 2.789307 5.182703 6.521383 24 C 4.943723 5.557878 7.046797 5.336512 3.586237 25 C 5.647426 3.482280 4.228037 6.576759 6.158362 26 C 6.168892 6.702276 8.340926 6.600401 4.727597 27 C 5.221935 5.789610 7.053478 5.390254 4.121436 28 C 7.359263 7.823412 9.441743 7.676900 5.974098 29 C 6.582509 7.054487 8.321387 6.660302 5.505286 30 C 7.540192 7.980296 9.436510 7.705983 6.302365 31 C 8.919211 9.304541 10.739036 9.017150 7.717823 32 H 1.092570 2.819877 2.630465 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149143 2.583519 34 H 2.762397 1.088455 2.830491 4.234387 3.119110 35 H 2.165341 4.181705 3.547717 1.089622 2.745672 36 H 2.173325 4.243845 2.708316 1.091592 3.443731 37 H 2.164219 4.701729 4.016713 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779305 3.761199 39 H 3.766053 3.875919 2.128356 3.651256 4.959479 40 H 5.136659 5.075878 3.422148 5.617409 6.451571 41 H 5.627214 5.708556 3.420823 5.398482 7.033818 42 H 5.097129 2.872669 3.943454 6.407565 5.614293 43 H 4.949953 5.468414 7.200699 5.791720 3.496113 44 H 6.495970 4.465832 5.024075 7.292691 6.998829 45 H 6.352819 6.887930 8.610017 6.898648 4.855076 46 H 4.569966 5.179253 6.204795 4.639660 3.714095 47 H 8.297603 8.730591 10.426656 8.647371 6.869666 48 H 7.045083 7.476940 8.566697 6.994275 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827460 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761356 4.310930 6.813578 4.518781 4.991507 22 C 6.653446 7.303326 1.365162 8.000742 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807561 1.474510 9.258998 9.174064 25 C 4.884939 4.335541 7.259147 5.552335 5.060311 26 C 9.119621 9.163921 2.508820 10.482836 10.526058 27 C 8.102176 7.584430 2.482817 9.406181 8.956634 28 C 10.312632 10.156696 3.777598 11.669491 11.532992 29 C 9.421275 8.751571 3.760971 10.708809 10.114366 30 C 10.451516 9.975826 4.268980 11.775843 11.350088 31 C 11.800736 11.197010 5.702742 13.111168 12.562365 32 H 2.730156 3.848700 4.308639 3.954462 4.809360 33 H 4.129682 4.489620 3.621841 5.458313 5.741268 34 H 2.886227 4.123275 4.772263 4.158203 5.112103 35 H 4.556619 3.852618 4.095678 5.578580 5.003830 36 H 3.369198 3.012599 5.347123 4.151969 3.854509 37 H 4.537845 4.636416 4.297596 5.499081 5.579849 38 H 4.018976 2.901425 4.941881 5.074518 4.220423 39 H 3.346728 1.082510 6.629630 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700282 4.808478 7.077962 4.385789 5.369836 43 H 7.572993 8.342656 2.208949 8.908586 9.588879 44 H 5.769263 4.883569 7.970884 6.332170 5.513946 45 H 9.243954 9.555129 2.738252 10.607666 10.889878 46 H 7.337889 6.623295 2.669538 8.598770 7.985543 47 H 11.244591 11.186998 4.651642 12.609337 12.561424 48 H 9.757894 8.831089 4.627893 10.992477 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059434 8.842049 0.000000 24 C 7.796812 2.536422 9.799522 0.000000 25 C 2.090658 7.685060 5.603416 7.941551 0.000000 26 C 8.857982 3.024205 11.097964 1.399388 9.079884 27 C 7.926379 3.767810 9.757179 1.398642 7.711913 28 C 9.884265 4.405457 12.201772 2.419770 9.892981 29 C 9.055940 4.948763 10.991060 2.419813 8.649315 30 C 9.976828 5.208546 12.156855 2.794630 9.699870 31 C 11.201711 6.618675 13.431964 4.228409 10.773428 32 H 4.947232 4.215792 4.824624 5.691175 6.037788 33 H 3.195657 3.839068 6.118456 4.637725 3.873898 34 H 2.645965 4.605472 5.097893 6.031623 4.138473 35 H 6.406651 4.861295 5.736626 4.900064 6.528371 36 H 6.159587 5.777529 4.329365 6.398926 6.583058 37 H 7.008464 4.625870 5.935979 5.362755 7.594566 38 H 3.697152 5.684949 5.120541 5.623551 3.160193 39 H 4.698358 7.295140 3.367642 7.440021 4.283006 40 H 5.025348 8.494577 2.159903 9.968117 6.297067 41 H 5.777264 9.439753 2.140102 9.853663 5.528281 42 H 1.080585 6.936308 5.163097 8.177347 3.149565 43 H 7.617144 1.079287 9.813011 2.940813 8.493920 44 H 3.135119 8.509984 6.189975 8.513100 1.080679 45 H 9.031715 2.727613 11.339838 2.159959 9.481561 46 H 7.302277 4.030903 8.852351 2.142500 6.975205 47 H 10.748538 5.065559 13.191733 3.402125 10.819550 48 H 9.362519 5.889197 11.143594 3.402376 8.723521 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141410 8.073277 7.518859 8.387846 33 H 5.731765 4.917594 6.823753 6.153532 7.008300 34 H 7.067692 6.470504 8.280214 7.775333 8.595821 35 H 6.224288 4.701976 7.166610 5.886445 7.024696 36 H 7.680935 6.375566 8.741108 7.614173 8.715076 37 H 6.504496 5.571616 7.605656 6.821253 7.746809 38 H 6.955621 5.255129 7.803166 6.327451 7.532590 39 H 8.826264 7.037811 9.711309 8.112421 9.396698 40 H 11.132477 10.224383 12.368121 11.554368 12.564767 41 H 11.230637 9.507910 12.165853 10.588793 11.876860 42 H 9.167903 8.470824 10.274649 9.656006 10.499773 43 H 2.913648 4.308259 4.247042 5.307079 5.284609 44 H 9.651630 8.133011 10.353578 8.948704 10.033871 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327238 3.265167 0.000000 34 H 9.959606 2.608907 1.777350 0.000000 35 H 8.271481 3.056879 4.254520 4.738787 0.000000 36 H 9.999304 2.498745 4.718843 4.533600 1.773681 37 H 9.061978 2.475385 4.855798 4.874972 1.772259 38 H 8.700245 4.038326 2.603667 3.470057 3.477676 39 H 10.548651 4.311489 4.531881 4.585636 3.549696 40 H 13.927009 4.477937 6.132911 4.635488 6.447301 41 H 13.026657 5.789058 6.596796 6.113124 5.568046 42 H 11.771152 4.910188 3.575954 2.545159 6.840915 43 H 6.623869 5.149572 4.681492 5.390042 5.915652 44 H 11.009788 6.969154 4.770592 5.190582 7.126342 45 H 4.580013 6.836090 5.939913 7.091075 6.682261 46 H 4.595033 5.574950 4.423336 5.960502 3.854260 47 H 2.673218 8.949863 7.714382 9.121522 8.182247 48 H 2.673265 8.047486 6.637750 8.294679 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814114 0.000000 39 H 3.163258 4.707230 2.416139 0.000000 40 H 4.955252 6.143334 6.051620 4.946092 0.000000 41 H 4.522489 6.287181 4.770824 2.497654 4.292754 42 H 6.428805 7.184722 4.526901 5.369533 4.672786 43 H 6.811774 5.584836 6.680579 8.355621 9.334167 44 H 7.266028 8.341990 3.683772 4.666422 7.111664 45 H 7.984711 6.706409 7.484903 9.329389 11.167902 46 H 5.552141 4.969961 4.337100 6.019858 9.470244 47 H 9.723135 8.513991 8.835241 10.768353 13.269620 48 H 7.863760 7.240244 6.406029 8.085250 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244374 0.000000 43 H 10.484360 7.601741 0.000000 44 H 5.792662 4.165204 9.321254 0.000000 45 H 11.664998 9.218074 2.253675 10.135897 0.000000 46 H 8.490708 7.914016 4.778578 7.370071 4.288527 47 H 13.215811 11.090443 4.696741 11.287918 2.452413 48 H 10.533799 10.054137 6.327489 8.902230 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746817 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990623631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000002968 -0.000002143 2 9 0.000000413 -0.000002158 -0.000000396 3 9 -0.000000238 0.000001306 0.000000370 4 8 -0.000000178 0.000001457 0.000000517 5 7 0.000000176 -0.000000847 0.000002962 6 7 0.000000132 -0.000000368 -0.000001381 7 7 0.000000095 0.000000406 0.000003541 8 7 -0.000000066 -0.000001124 0.000005142 9 7 -0.000000421 0.000002147 -0.000000607 10 6 -0.000000060 0.000000133 0.000000233 11 6 0.000000132 -0.000000398 -0.000001464 12 6 0.000000169 -0.000001167 0.000001283 13 6 -0.000000171 0.000000405 0.000000138 14 6 -0.000000109 0.000000952 -0.000002695 15 6 0.000000240 -0.000000901 -0.000001491 16 6 0.000000077 -0.000000719 -0.000000027 17 6 -0.000000408 0.000001847 0.000000550 18 6 0.000000189 -0.000001139 -0.000001614 19 6 0.000000180 -0.000000448 0.000000054 20 6 -0.000000471 0.000002175 0.000000651 21 6 0.000000070 -0.000001657 0.000003764 22 6 0.000000628 -0.000002594 -0.000001903 23 6 -0.000000211 0.000001058 0.000000213 24 6 0.000000160 -0.000000424 -0.000001384 25 6 -0.000000309 0.000000232 0.000005149 26 6 0.000000372 -0.000001259 -0.000001732 27 6 -0.000000185 0.000001143 -0.000001027 28 6 0.000000077 -0.000000615 -0.000001449 29 6 -0.000000355 0.000001695 -0.000000600 30 6 -0.000000102 0.000000912 -0.000001057 31 6 -0.000000277 0.000001691 -0.000000828 32 1 0.000000337 -0.000001241 -0.000001845 33 1 0.000000180 -0.000001366 0.000001311 34 1 0.000000390 -0.000002275 0.000000970 35 1 -0.000000284 0.000001932 -0.000002284 36 1 -0.000000175 0.000001489 -0.000002595 37 1 -0.000000030 0.000000658 -0.000003802 38 1 -0.000000332 0.000001491 0.000001697 39 1 -0.000000521 0.000002761 0.000000807 40 1 0.000000259 -0.000001367 -0.000000233 41 1 -0.000000678 0.000003326 0.000000858 42 1 0.000000382 -0.000002724 0.000003499 43 1 0.000000779 -0.000003552 -0.000002159 44 1 -0.000000413 0.000001162 0.000005844 45 1 0.000000517 -0.000002445 -0.000002129 46 1 -0.000000274 0.000001678 -0.000000625 47 1 0.000000310 -0.000001223 -0.000001764 48 1 -0.000000550 0.000002923 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001590 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 0.000000049 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -3.00D-11 DEPred=-5.49D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00134 0.00234 0.00317 0.00369 0.00559 Eigenvalues --- 0.00743 0.01018 0.01306 0.01543 0.01590 Eigenvalues --- 0.01845 0.01913 0.02059 0.02119 0.02145 Eigenvalues --- 0.02174 0.02186 0.02204 0.02216 0.02223 Eigenvalues --- 0.02234 0.02239 0.02266 0.02273 0.02296 Eigenvalues --- 0.02306 0.02308 0.02318 0.02370 0.02512 Eigenvalues --- 0.02535 0.02978 0.03022 0.03372 0.03928 Eigenvalues --- 0.04940 0.05115 0.05515 0.05595 0.05687 Eigenvalues --- 0.05897 0.05925 0.06688 0.06947 0.07434 Eigenvalues --- 0.07763 0.08280 0.08554 0.09406 0.12554 Eigenvalues --- 0.14782 0.14821 0.15594 0.15984 0.16000 Eigenvalues --- 0.16001 0.16004 0.16011 0.16015 0.16016 Eigenvalues --- 0.16066 0.16102 0.16143 0.16681 0.17358 Eigenvalues --- 0.18118 0.19434 0.21029 0.21973 0.22425 Eigenvalues --- 0.22766 0.23163 0.23777 0.24027 0.24222 Eigenvalues --- 0.24392 0.24638 0.24897 0.24990 0.25038 Eigenvalues --- 0.25299 0.25866 0.26337 0.26995 0.27667 Eigenvalues --- 0.28441 0.29608 0.30563 0.31724 0.31941 Eigenvalues --- 0.32446 0.32767 0.34067 0.34573 0.34700 Eigenvalues --- 0.34805 0.34818 0.35019 0.35138 0.35436 Eigenvalues --- 0.35516 0.35542 0.35619 0.35654 0.35663 Eigenvalues --- 0.35711 0.35755 0.35821 0.36211 0.36255 Eigenvalues --- 0.36461 0.40773 0.42306 0.42871 0.42993 Eigenvalues --- 0.43368 0.44880 0.45640 0.46216 0.46635 Eigenvalues --- 0.47074 0.47370 0.47870 0.48115 0.48203 Eigenvalues --- 0.48716 0.49722 0.50020 0.51650 0.52826 Eigenvalues --- 0.53049 0.55541 0.55735 0.56560 0.61884 Eigenvalues --- 0.64149 0.66472 1.30085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.63872179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65867 0.27086 0.07047 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 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1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 -0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 -0.00000 0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 -0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 0.00000 -0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 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-0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 -0.00000 -0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 -0.00000 0.00000 -2.81383 D6 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0.00461 0.00000 -0.00000 -0.00000 -0.00000 0.00461 D25 -3.14023 0.00000 -0.00000 0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 -0.00000 0.00000 0.00663 D27 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 -0.00000 0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 -0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 -0.00000 -0.00000 -0.00000 -0.91215 D31 1.25637 -0.00000 -0.00000 -0.00000 -0.00000 1.25637 D32 -2.97869 -0.00000 -0.00000 -0.00000 -0.00001 -2.97869 D33 -2.98154 -0.00000 -0.00000 -0.00000 -0.00000 -2.98154 D34 -0.81302 -0.00000 -0.00000 -0.00000 -0.00000 -0.81302 D35 1.23511 -0.00000 -0.00000 -0.00000 -0.00000 1.23510 D36 1.18126 0.00000 -0.00000 -0.00000 -0.00000 1.18126 D37 -2.93340 -0.00000 -0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88528 0.00000 -0.00000 -0.00000 -0.00000 -0.88528 D39 1.16856 0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91751 0.00000 0.00001 -0.00000 0.00000 -0.91750 D41 -3.01943 -0.00000 0.00001 -0.00000 0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13274 0.00000 0.00001 -0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00001 -0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00001 -0.00000 0.00001 -3.03989 D47 1.14136 -0.00000 0.00001 -0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 -0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 -0.00000 0.00000 0.05214 D50 1.13064 0.00000 0.00000 -0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 -0.00000 0.00000 2.15926 D54 1.12534 0.00000 -0.00000 0.00000 0.00000 1.12534 D55 -0.97770 0.00000 -0.00000 0.00000 0.00000 -0.97770 D56 -3.06679 0.00000 -0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 -0.00000 -0.00000 0.00000 0.00000 -1.07384 D58 3.10631 0.00000 -0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 -0.00000 0.00000 0.00000 1.01722 D60 -3.11874 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0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 0.00000 -3.13377 D87 3.13839 0.00000 -0.00000 0.00000 0.00000 3.13839 D88 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D89 -3.03203 0.00000 0.00000 0.00000 0.00000 -3.03202 D90 0.11025 0.00000 0.00000 0.00000 0.00000 0.11025 D91 0.11478 0.00000 0.00000 0.00000 0.00000 0.11478 D92 -3.02613 -0.00000 0.00000 0.00000 0.00000 -3.02613 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.336773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742095 2.564960 2 9 0 -3.544093 -1.096303 1.742071 3 9 0 -7.012066 -1.095455 -1.396295 4 8 0 -0.865232 0.259258 -1.277713 5 7 0 -2.115865 2.041383 0.698001 6 7 0 1.541441 -1.027594 0.241458 7 7 0 -1.825201 2.732962 -0.428566 8 7 0 -3.466567 3.760631 0.715334 9 7 0 8.631457 0.989092 -1.646305 10 6 0 -1.554563 -0.222014 -0.147396 11 6 0 -0.891110 -1.573629 0.259091 12 6 0 -1.418859 0.803652 1.001169 13 6 0 -3.034123 -0.459188 -0.479890 14 6 0 -0.807399 -2.533729 -0.931436 15 6 0 0.474803 -1.398870 0.874062 16 6 0 -3.958746 -0.882443 0.470412 17 6 0 -3.520400 -0.262423 -1.771217 18 6 0 2.647327 -0.984042 1.066490 19 6 0 -5.295154 -1.103954 0.198074 20 6 0 -4.854919 -0.471515 -2.097403 21 6 0 -3.096823 2.668749 1.361314 22 6 0 2.403782 -1.338319 2.362191 23 6 0 -5.719129 -0.888640 -1.101619 24 6 0 3.943461 -0.568812 0.499214 25 6 0 -2.662890 3.751174 -0.373883 26 6 0 5.124090 -0.627928 1.248152 27 6 0 4.002214 -0.102759 -0.818186 28 6 0 6.330488 -0.227883 0.702081 29 6 0 5.204157 0.298924 -1.375132 30 6 0 6.375552 0.238904 -0.615453 31 6 0 7.623702 0.653841 -1.186130 32 1 0 -1.536250 -2.013692 1.023191 33 1 0 -0.361586 1.030404 1.145490 34 1 0 -1.832999 0.414646 1.929553 35 1 0 -0.149584 -2.126551 -1.698744 36 1 0 -1.795154 -2.698598 -1.365868 37 1 0 -0.410394 -3.497920 -0.606853 38 1 0 -1.056857 1.213253 -1.356954 39 1 0 -2.821394 0.056153 -2.533927 40 1 0 -5.975929 -1.431713 0.973064 41 1 0 -5.224422 -0.316804 -3.103694 42 1 0 -3.499199 2.303516 2.295318 43 1 0 3.089958 -1.379103 3.194273 44 1 0 -2.689070 4.508816 -1.144052 45 1 0 5.108157 -0.995901 2.267405 46 1 0 3.089252 -0.058946 -1.398329 47 1 0 7.239659 -0.278071 1.289783 48 1 0 5.240064 0.660352 -2.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623213 4.258279 6.295465 0.000000 5 N 5.099218 3.602082 6.180503 2.939983 0.000000 6 N 2.557090 5.302756 8.709152 3.123450 4.796138 7 N 5.967307 4.725412 6.518961 2.786001 1.353484 8 N 7.173826 4.964877 6.372685 4.795706 2.186438 9 N 9.345741 12.809137 15.783779 9.531822 11.050250 10 C 3.869026 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076587 6.358857 2.392051 3.842002 12 C 3.690744 2.945400 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912642 14 C 3.907783 4.086970 6.386127 2.814964 5.029791 15 C 1.746878 4.122682 7.829418 3.029062 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463635 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969032 4.402176 5.654819 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398974 4.104898 2.352476 4.138057 4.650952 21 C 5.973865 3.810596 6.091204 4.213088 1.340094 22 C 1.716314 5.985010 10.141174 5.146612 5.883802 23 C 7.483053 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130763 5.192947 6.600611 25 C 7.102609 5.362072 6.591697 4.030132 2.090827 26 C 4.703768 8.694868 12.429722 6.560417 7.735944 27 C 4.972217 8.030492 11.074025 4.902474 6.657857 28 C 6.076777 9.967100 13.534387 7.478989 8.745882 29 C 6.288667 9.391245 12.295562 6.070300 7.804919 30 C 6.760815 10.282998 13.476593 7.271036 8.779422 31 C 8.190625 11.677201 14.741436 8.498593 10.016706 32 H 2.769235 2.321599 6.056536 3.303139 4.109177 33 H 3.306486 3.873905 7.430265 2.592342 2.073601 34 H 3.422993 2.290405 6.337539 3.353696 2.059856 35 H 4.374089 4.941995 6.946100 2.526163 5.194451 36 H 4.778492 3.909657 5.457762 3.101844 5.179752 37 H 3.805945 4.594048 7.069451 3.843607 5.940973 38 H 5.231925 4.596123 6.387191 0.976271 2.455634 39 H 6.478657 4.487161 4.492454 2.333644 3.858014 40 H 6.916779 2.572489 2.607779 5.834775 5.199822 41 H 8.356736 5.187732 2.591753 4.761155 5.447666 42 H 5.871837 3.444832 6.125459 4.887057 2.129260 43 H 2.452044 6.797021 11.099760 6.190833 6.710566 44 H 8.040161 6.362243 7.082357 4.626337 3.132084 45 H 4.433534 8.668764 12.662244 7.058658 7.992159 46 H 4.901231 7.412118 10.154359 3.969099 5.991596 47 H 6.775762 10.824203 14.525661 8.518804 9.656910 48 H 7.110882 9.867804 12.417633 6.219871 8.098875 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670786 12.634119 0.000000 10 C 3.222640 2.980635 4.501280 10.366702 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562864 2.435465 3.608121 10.394824 1.545835 13 C 4.666821 3.413788 4.407090 11.812866 1.534895 14 C 3.026743 5.387655 7.028655 10.100165 2.552841 15 C 1.294509 4.904986 6.494617 8.864854 2.558650 16 C 5.506863 4.293172 4.675506 12.903346 2.568647 17 C 5.500780 3.694420 4.729778 12.216772 2.550087 18 C 1.380420 6.004566 7.746931 6.860199 4.439604 19 C 6.837160 5.211063 5.222593 14.203277 3.858652 20 C 6.833221 4.715175 5.267833 13.572737 3.841501 21 C 6.035771 2.196546 1.321441 12.223730 3.607115 22 C 2.310345 6.499843 7.948109 7.763300 4.817952 23 C 7.385056 5.360194 5.476411 14.483159 4.324182 24 C 2.458987 6.711180 8.584830 5.385873 5.546768 25 C 6.394660 1.319648 1.353654 11.696600 4.131091 26 C 3.742798 7.899342 9.661405 4.826413 6.834963 27 C 2.834355 6.492448 8.547524 4.827817 5.598388 28 C 4.877159 8.749870 10.577841 3.505768 7.930679 29 C 4.217641 7.498826 9.567388 3.506602 6.889050 30 C 5.070201 8.573658 10.537593 2.591244 7.957277 31 C 6.469863 9.704557 11.673123 1.157465 9.278289 32 H 3.325009 4.972103 6.096204 10.932758 2.140261 33 H 2.945189 2.741992 4.156932 9.416509 2.159467 34 H 4.039378 3.306868 3.916438 11.073464 2.190109 35 H 2.798510 5.294895 7.175588 9.317547 2.829825 36 H 4.063080 5.511921 6.989038 11.063089 2.770564 37 H 3.260645 6.391976 7.985921 10.147355 3.500255 38 H 3.785164 1.939529 4.073109 9.695226 1.941837 39 H 5.283143 3.548275 4.969618 11.525019 2.716205 40 H 7.563691 6.044636 5.772673 15.036526 4.718822 41 H 7.581040 5.292645 5.856663 13.993383 4.713444 42 H 6.381433 3.225870 2.149558 12.822516 4.015814 43 H 3.352698 7.361578 8.691952 7.729668 5.837566 44 H 7.104132 2.100440 2.149791 11.865709 4.966003 45 H 4.102064 8.321305 9.927709 5.627697 7.128955 46 H 2.454159 5.734722 7.876262 5.645876 4.812114 47 H 5.842128 9.705191 11.457068 3.487609 8.911059 48 H 4.846324 7.621400 9.751901 3.488861 7.211324 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823991 4.481738 17 C 3.571355 3.638559 1.393810 3.636541 4.924495 18 C 3.676961 4.442295 5.911484 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741255 4.799344 2.435528 4.689842 6.172157 21 C 4.906917 2.534533 3.630145 6.128943 5.435021 22 C 3.915956 4.588356 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557886 7.046797 5.336509 3.586237 25 C 5.647423 3.482279 4.228026 6.576756 6.158363 26 C 6.168892 6.702284 8.340926 6.600398 4.727597 27 C 5.221935 5.789617 7.053477 5.390252 4.121436 28 C 7.359263 7.823420 9.441743 7.676897 5.974097 29 C 6.582508 7.054495 8.321385 6.660300 5.505286 30 C 7.540191 7.980304 9.436509 7.705980 6.302365 31 C 8.919211 9.304549 10.739034 9.017147 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149146 2.583523 34 H 2.762396 1.088455 2.830494 4.234386 3.119111 35 H 2.165341 4.181707 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225800 2.420653 2.734206 3.779307 3.761196 39 H 3.766051 3.875921 2.128356 3.651252 4.959475 40 H 5.136660 5.075877 3.422148 5.617407 6.451575 41 H 5.627213 5.708558 3.420823 5.398477 7.033817 42 H 5.097117 2.872669 3.943426 6.407547 5.614296 43 H 4.949953 5.468415 7.200701 5.791721 3.496113 44 H 6.495968 4.465831 5.024066 7.292690 6.998831 45 H 6.352818 6.887937 8.610018 6.898645 4.855076 46 H 4.569966 5.179260 6.204793 4.639659 3.714095 47 H 8.297602 8.730600 10.426656 8.647367 6.869665 48 H 7.045083 7.476948 8.566695 6.994273 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761327 4.310909 6.813594 4.518747 4.991480 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807557 1.474510 9.259000 9.174060 25 C 4.884924 4.335531 7.259157 5.552317 5.060298 26 C 9.119625 9.163918 2.508819 10.482839 10.526054 27 C 8.102177 7.584423 2.482817 9.406181 8.956628 28 C 10.312635 10.156691 3.777598 11.669494 11.532987 29 C 9.421276 8.751564 3.760971 10.708808 10.114358 30 C 10.451518 9.975820 4.268980 11.775843 11.350082 31 C 11.800737 11.197003 5.702742 13.111168 12.562358 32 H 2.730160 3.848702 4.308639 3.954466 4.809363 33 H 4.129682 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123280 4.772267 4.158207 5.112108 35 H 4.556616 3.852612 4.095675 5.578576 5.003823 36 H 3.369194 3.012595 5.347121 4.151963 3.854504 37 H 4.537843 4.636412 4.297595 5.499078 5.579845 38 H 4.018976 2.901427 4.941878 5.074517 4.220424 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700243 4.808450 7.077983 4.385743 5.369801 43 H 7.572999 8.342655 2.208949 8.908593 9.588880 44 H 5.769250 4.883561 7.970892 6.332154 5.513935 45 H 9.243959 9.555126 2.738251 10.607671 10.889876 46 H 7.337889 6.623288 2.669538 8.598768 7.985535 47 H 11.244595 11.186994 4.651642 12.609340 12.561420 48 H 9.757893 8.831081 4.627893 10.992474 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059402 8.842052 0.000000 24 C 7.796834 2.536422 9.799521 0.000000 25 C 2.090657 7.685065 5.603399 7.941565 0.000000 26 C 8.858008 3.024205 11.097964 1.399388 9.079901 27 C 7.926400 3.767810 9.757175 1.398642 7.711928 28 C 9.884294 4.405457 12.201771 2.419770 9.893000 29 C 9.055964 4.948762 10.991055 2.419813 8.649333 30 C 9.976856 5.208546 12.156852 2.794630 9.699889 31 C 11.201741 6.618674 13.431960 4.228409 10.773449 32 H 4.947218 4.215793 4.824628 5.691174 6.037782 33 H 3.195666 3.839072 6.118456 4.637735 3.873898 34 H 2.645965 4.605473 5.097898 6.031629 4.138473 35 H 6.406643 4.861294 5.736620 4.900060 6.528370 36 H 6.159567 5.777530 4.329359 6.398924 6.583051 37 H 7.008452 4.625872 5.935975 5.362753 7.594563 38 H 3.697149 5.684944 5.120541 5.623548 3.160193 39 H 4.698342 7.295135 3.367642 7.440013 4.283001 40 H 5.025313 8.494584 2.159903 9.968121 6.297047 41 H 5.777239 9.439751 2.140102 9.853656 5.528269 42 H 1.080585 6.936327 5.163055 8.177374 3.149564 43 H 7.617159 1.079287 9.813015 2.940813 8.493924 44 H 3.135119 8.509987 6.189960 8.513113 1.080679 45 H 9.031742 2.727613 11.339839 2.159958 9.481577 46 H 7.302293 4.030903 8.852345 2.142500 6.975217 47 H 10.748569 5.065559 13.191733 3.402125 10.819570 48 H 9.362542 5.889197 11.143588 3.402376 8.723539 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518859 8.387846 33 H 5.731775 4.917604 6.823763 6.153543 7.008311 34 H 7.067699 6.470510 8.280221 7.775339 8.595828 35 H 6.224284 4.701972 7.166606 5.886442 7.024692 36 H 7.680932 6.375564 8.741105 7.614170 8.715073 37 H 6.504492 5.571615 7.605652 6.821251 7.746806 38 H 6.955618 5.255127 7.803163 6.327449 7.532588 39 H 8.826257 7.037802 9.711301 8.112411 9.396689 40 H 11.132483 10.224384 12.368126 11.554369 12.564770 41 H 11.230631 9.507901 12.165845 10.588782 11.876850 42 H 9.167935 8.470848 10.274684 9.656034 10.499806 43 H 2.913648 4.308258 4.247042 5.307078 5.284608 44 H 9.651645 8.133025 10.353596 8.948721 10.033890 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327249 3.265167 0.000000 34 H 9.959614 2.608903 1.777350 0.000000 35 H 8.271477 3.056879 4.254524 4.738787 0.000000 36 H 9.999301 2.498745 4.718844 4.533598 1.773681 37 H 9.061975 2.475385 4.855802 4.874970 1.772259 38 H 8.700243 4.038326 2.603663 3.470057 3.477679 39 H 10.548641 4.311490 4.531879 4.585640 3.549690 40 H 13.927011 4.477941 6.132911 4.635491 6.447298 41 H 13.026646 5.789061 6.596796 6.113129 5.568039 42 H 11.771187 4.910169 3.575966 2.545159 6.840902 43 H 6.623868 5.149573 4.681495 5.390043 5.915651 44 H 11.009808 6.969150 4.770590 5.190581 7.126343 45 H 4.580014 6.836089 5.939923 7.091081 6.682256 46 H 4.595033 5.574950 4.423345 5.960508 3.854257 47 H 2.673218 8.949863 7.714393 9.121530 8.182243 48 H 2.673265 8.047486 6.637760 8.294685 6.107516 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163255 4.707226 2.416141 0.000000 40 H 4.955247 6.143332 6.051619 4.946092 0.000000 41 H 4.522484 6.287176 4.770826 2.497654 4.292754 42 H 6.428778 7.184704 4.526897 5.369513 4.672738 43 H 6.811775 5.584838 6.680572 8.355616 9.334176 44 H 7.266024 8.341989 3.683773 4.666419 7.111646 45 H 7.984707 6.706405 7.484900 9.329383 11.167910 46 H 5.552139 4.969960 4.337098 6.019848 9.470243 47 H 9.723132 8.513987 8.835239 10.768345 13.269626 48 H 7.863757 7.240242 6.406028 8.085239 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484359 7.601763 0.000000 44 H 5.792652 4.165204 9.321256 0.000000 45 H 11.664993 9.218107 2.253675 10.135911 0.000000 46 H 8.490698 7.914035 4.778578 7.370082 4.288527 47 H 13.215804 11.090481 4.696741 11.287936 2.452413 48 H 10.533787 10.054163 6.327488 8.902248 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994958743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3654 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3402 3186. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000002904 -0.000002055 2 9 0.000000430 -0.000002143 -0.000000412 3 9 -0.000000240 0.000001311 0.000000372 4 8 -0.000000285 0.000001359 0.000000563 5 7 0.000000099 -0.000000903 0.000002772 6 7 0.000000204 -0.000000178 -0.000001438 7 7 -0.000000339 0.000000396 0.000003442 8 7 0.000000139 -0.000000875 0.000005180 9 7 -0.000000450 0.000002175 -0.000000601 10 6 0.000000006 0.000000080 0.000000167 11 6 0.000000105 -0.000000357 -0.000001527 12 6 0.000000154 -0.000001240 0.000001316 13 6 -0.000000052 0.000000437 0.000000215 14 6 -0.000000091 0.000000980 -0.000002652 15 6 0.000000225 -0.000001061 -0.000001535 16 6 0.000000102 -0.000000750 0.000000075 17 6 -0.000000400 0.000001897 0.000000516 18 6 0.000000209 -0.000001136 -0.000001602 19 6 0.000000078 -0.000000451 -0.000000030 20 6 -0.000000456 0.000002192 0.000000628 21 6 0.000000149 -0.000001669 0.000003942 22 6 0.000000591 -0.000002653 -0.000001958 23 6 -0.000000207 0.000001026 0.000000278 24 6 0.000000154 -0.000000440 -0.000001379 25 6 -0.000000170 0.000000206 0.000005024 26 6 0.000000246 -0.000001266 -0.000001727 27 6 -0.000000209 0.000001043 -0.000000843 28 6 0.000000138 -0.000000632 -0.000001362 29 6 -0.000000411 0.000001754 -0.000000757 30 6 -0.000000208 0.000000904 -0.000000988 31 6 -0.000000042 0.000001695 -0.000000915 32 1 0.000000286 -0.000001240 -0.000001867 33 1 0.000000218 -0.000001332 0.000001376 34 1 0.000000379 -0.000002359 0.000001000 35 1 -0.000000281 0.000001925 -0.000002301 36 1 -0.000000188 0.000001478 -0.000002600 37 1 -0.000000008 0.000000664 -0.000003799 38 1 -0.000000332 0.000001532 0.000001752 39 1 -0.000000545 0.000002758 0.000000780 40 1 0.000000270 -0.000001368 -0.000000250 41 1 -0.000000658 0.000003332 0.000000873 42 1 0.000000417 -0.000002773 0.000003543 43 1 0.000000733 -0.000003563 -0.000002165 44 1 -0.000000414 0.000001169 0.000005843 45 1 0.000000531 -0.000002409 -0.000002176 46 1 -0.000000288 0.000001681 -0.000000639 47 1 0.000000319 -0.000001202 -0.000001783 48 1 -0.000000526 0.000002912 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001591 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 0.000000058 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 3.18D-12 DEPred=-1.34D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00267 0.00334 0.00391 0.00558 Eigenvalues --- 0.00798 0.01017 0.01281 0.01534 0.01582 Eigenvalues --- 0.01853 0.01938 0.02057 0.02119 0.02146 Eigenvalues --- 0.02174 0.02186 0.02202 0.02218 0.02224 Eigenvalues --- 0.02234 0.02238 0.02266 0.02273 0.02294 Eigenvalues --- 0.02305 0.02309 0.02318 0.02368 0.02519 Eigenvalues --- 0.02541 0.02962 0.03023 0.03471 0.03937 Eigenvalues --- 0.04962 0.05142 0.05521 0.05597 0.05685 Eigenvalues --- 0.05855 0.05910 0.06672 0.06862 0.07438 Eigenvalues --- 0.07746 0.08287 0.08436 0.09415 0.12512 Eigenvalues --- 0.14711 0.14819 0.15643 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16009 0.16015 0.16017 Eigenvalues --- 0.16052 0.16109 0.16145 0.16669 0.17260 Eigenvalues --- 0.18139 0.19367 0.20878 0.21968 0.22429 Eigenvalues --- 0.22763 0.23129 0.23764 0.23999 0.24335 Eigenvalues --- 0.24604 0.24642 0.24891 0.25010 0.25115 Eigenvalues --- 0.25214 0.25860 0.26333 0.26936 0.27549 Eigenvalues --- 0.28464 0.29619 0.30481 0.31750 0.31938 Eigenvalues --- 0.32551 0.32589 0.34020 0.34575 0.34702 Eigenvalues --- 0.34785 0.34831 0.34998 0.35116 0.35418 Eigenvalues --- 0.35516 0.35548 0.35628 0.35655 0.35670 Eigenvalues --- 0.35713 0.35745 0.35816 0.36198 0.36253 Eigenvalues --- 0.36457 0.40639 0.42247 0.42890 0.43072 Eigenvalues --- 0.43368 0.44892 0.45655 0.46268 0.46706 Eigenvalues --- 0.47085 0.47375 0.47893 0.48116 0.48208 Eigenvalues --- 0.48704 0.49665 0.49954 0.51618 0.52819 Eigenvalues --- 0.53115 0.55548 0.55851 0.56563 0.61862 Eigenvalues --- 0.64322 0.66597 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.26409078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32229513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 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0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.001293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748000 -1.742099 2.564949 2 9 0 -3.544086 -1.096320 1.742068 3 9 0 -7.012076 -1.095457 -1.396280 4 8 0 -0.865240 0.259255 -1.277724 5 7 0 -2.115859 2.041380 0.697999 6 7 0 1.541440 -1.027596 0.241450 7 7 0 -1.825212 2.732951 -0.428577 8 7 0 -3.466528 3.760654 0.715364 9 7 0 8.631461 0.989093 -1.646290 10 6 0 -1.554566 -0.222018 -0.147405 11 6 0 -0.891112 -1.573634 0.259076 12 6 0 -1.418857 0.803645 1.001161 13 6 0 -3.034128 -0.459192 -0.479892 14 6 0 -0.807397 -2.533727 -0.931457 15 6 0 0.474799 -1.398876 0.874050 16 6 0 -3.958745 -0.882452 0.470412 17 6 0 -3.520411 -0.262420 -1.771216 18 6 0 2.647322 -0.984042 1.066487 19 6 0 -5.295155 -1.103964 0.198079 20 6 0 -4.854932 -0.471511 -2.097396 21 6 0 -3.096787 2.668767 1.361337 22 6 0 2.403773 -1.338320 2.362187 23 6 0 -5.719137 -0.888643 -1.101610 24 6 0 3.943457 -0.568810 0.499216 25 6 0 -2.662880 3.751180 -0.373874 26 6 0 5.124079 -0.627889 1.248169 27 6 0 4.002221 -0.102793 -0.818196 28 6 0 6.330478 -0.227844 0.702102 29 6 0 5.204165 0.298890 -1.375140 30 6 0 6.375552 0.238906 -0.615445 31 6 0 7.623704 0.653842 -1.186119 32 1 0 -1.536252 -2.013703 1.023172 33 1 0 -0.361582 1.030393 1.145481 34 1 0 -1.832997 0.414637 1.929545 35 1 0 -0.149583 -2.126543 -1.698763 36 1 0 -1.795152 -2.698596 -1.365890 37 1 0 -0.410389 -3.497919 -0.606880 38 1 0 -1.056870 1.213250 -1.356964 39 1 0 -2.821410 0.056160 -2.533929 40 1 0 -5.975926 -1.431727 0.973071 41 1 0 -5.224441 -0.316795 -3.103684 42 1 0 -3.499145 2.303543 2.295352 43 1 0 3.089945 -1.379104 3.194272 44 1 0 -2.689066 4.508820 -1.144045 45 1 0 5.108138 -0.995832 2.267434 46 1 0 3.089265 -0.059007 -1.398351 47 1 0 7.239643 -0.278004 1.289816 48 1 0 5.240079 0.660290 -2.396341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417711 0.000000 3 F 8.736605 4.677198 0.000000 4 O 4.623214 4.258279 6.295466 0.000000 5 N 5.099207 3.602093 6.180509 2.939983 0.000000 6 N 2.557090 5.302749 8.709156 3.123457 4.796133 7 N 5.967302 4.725415 6.518951 2.785995 1.353484 8 N 7.173807 4.964910 6.372737 4.795716 2.186438 9 N 9.345743 12.809132 15.783792 9.531833 11.050244 10 C 3.869021 2.879704 5.666304 1.408693 2.480470 11 C 2.834100 3.076584 6.358857 2.392050 3.842003 12 C 3.690734 2.945404 6.374826 2.407524 1.452483 13 C 5.022092 2.367086 4.131424 2.420078 2.912646 14 C 3.907787 4.086972 6.386135 2.814959 5.029792 15 C 1.746878 4.122673 7.829417 3.029065 4.310205 16 C 5.222982 1.354544 3.585072 3.732191 3.463643 17 C 6.261878 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229169 9.969032 4.402182 5.654808 19 C 6.521428 2.334567 2.343047 4.864207 4.500115 20 C 7.398967 4.104898 2.352476 4.138058 4.650955 21 C 5.973844 3.810631 6.091249 4.213097 1.340094 22 C 1.716314 5.984992 10.141167 5.146615 5.883788 23 C 7.483042 3.586151 1.342123 4.990892 4.980687 24 C 3.981810 7.608302 11.130767 5.192955 6.600600 25 C 7.102598 5.362088 6.591715 4.030135 2.090827 26 C 4.703768 8.694851 12.429721 6.560419 7.735915 27 C 4.972218 8.030491 11.074037 4.902491 6.657869 28 C 6.076777 9.967085 13.534389 7.478993 8.745856 29 C 6.288668 9.391245 12.295576 6.070316 7.804929 30 C 6.760816 10.282992 13.476603 7.271046 8.779414 31 C 8.190626 11.677195 14.741448 8.498604 10.016699 32 H 2.769234 2.321595 6.056531 3.303138 4.109183 33 H 3.306475 3.873906 7.430266 2.592344 2.073601 34 H 3.422981 2.290407 6.337536 3.353696 2.059857 35 H 4.374093 4.941996 6.946110 2.526158 5.194448 36 H 4.778494 3.909663 5.457772 3.101838 5.179756 37 H 3.805952 4.594049 7.069459 3.843603 5.940974 38 H 5.231926 4.596124 6.387186 0.976272 2.455633 39 H 6.478657 4.487161 4.492454 2.333645 3.858012 40 H 6.916761 2.572489 2.607779 5.834775 5.199832 41 H 8.356731 5.187732 2.591753 4.761155 5.447667 42 H 5.871810 3.444882 6.125523 4.887069 2.129260 43 H 2.452043 6.797001 11.099750 6.190836 6.710550 44 H 8.040153 6.362256 7.082370 4.626339 3.132084 45 H 4.433534 8.668741 12.662239 7.058656 7.992115 46 H 4.901232 7.412125 10.154375 3.969125 5.991630 47 H 6.775763 10.824185 14.525661 8.518805 9.656873 48 H 7.110882 9.867809 12.417652 6.219892 8.098900 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944903 2.249154 0.000000 9 N 7.609139 10.670795 12.634092 0.000000 10 C 3.222641 2.980629 4.501294 10.366707 0.000000 11 C 2.493145 4.460054 5.941010 10.043773 1.559572 12 C 3.562859 2.435467 3.608122 10.394820 1.545835 13 C 4.666824 3.413779 4.407120 11.812874 1.534895 14 C 3.026743 5.387646 7.028672 10.100163 2.552841 15 C 1.294509 4.904985 6.494612 8.864854 2.558650 16 C 5.506862 4.293168 4.675545 12.903349 2.568647 17 C 5.500787 3.694405 4.729811 12.216787 2.550087 18 C 1.380420 6.004566 7.746908 6.860200 4.439603 19 C 6.837159 5.211058 5.222640 14.203282 3.858652 20 C 6.833228 4.715161 5.267875 13.572754 3.841500 21 C 6.035760 2.196546 1.321441 12.223704 3.607129 22 C 2.310345 6.499840 7.948081 7.763301 4.817948 23 C 7.385059 5.360184 5.476460 14.483171 4.324182 24 C 2.458987 6.711182 8.584804 5.385874 5.546769 25 C 6.394656 1.319648 1.353654 11.696594 4.131095 26 C 3.742800 7.899326 9.661351 4.826413 6.834958 27 C 2.834352 6.492474 8.547528 4.827818 5.598398 28 C 4.877160 8.749858 10.577789 3.505768 7.930676 29 C 4.217640 7.498851 9.567389 3.506603 6.889058 30 C 5.070201 8.573664 10.537566 2.591245 7.957279 31 C 6.469863 9.704565 11.673096 1.157465 9.278293 32 H 3.325008 4.972102 6.096222 10.932758 2.140262 33 H 2.945180 2.742002 4.156924 9.416503 2.159467 34 H 4.039372 3.306868 3.916438 11.073458 2.190108 35 H 2.798511 5.294883 7.175599 9.317547 2.829824 36 H 4.063081 5.511912 6.989066 11.063089 2.770565 37 H 3.260643 6.391968 7.985938 10.147350 3.500255 38 H 3.785173 1.939522 4.073115 9.695242 1.941837 39 H 5.283154 3.548257 4.969643 11.525039 2.716206 40 H 7.563688 6.044633 5.772722 15.036528 4.718822 41 H 7.581049 5.292628 5.856704 13.993404 4.713444 42 H 6.381418 3.225869 2.149558 12.822477 4.015832 43 H 3.352698 7.361575 8.691917 7.729670 5.837562 44 H 7.104131 2.100440 2.149791 11.865709 4.966006 45 H 4.102067 8.321275 9.927636 5.627697 7.128945 46 H 2.454155 5.734769 7.876295 5.645877 4.812132 47 H 5.842130 9.705169 11.457000 3.487609 8.911052 48 H 4.846322 7.621441 9.751922 3.488862 7.211338 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076676 0.000000 15 C 1.508127 2.907437 3.876692 2.488327 0.000000 16 C 3.151630 3.094455 1.391813 3.823995 4.481734 17 C 3.571356 3.638557 1.393810 3.636547 4.924497 18 C 3.676961 4.442286 5.911483 4.281167 2.220129 19 C 4.429437 4.394269 2.446961 4.843557 5.816897 20 C 4.741256 4.799343 2.435528 4.689849 6.172158 21 C 4.906929 2.534533 3.630175 6.128960 5.435016 22 C 3.915956 4.588344 6.198471 4.752757 2.437038 23 C 5.062658 5.077193 2.789307 5.182706 6.521382 24 C 4.943723 5.557877 7.046799 5.336511 3.586237 25 C 5.647427 3.482281 4.228036 6.576759 6.158362 26 C 6.168894 6.702261 8.340923 6.600409 4.727598 27 C 5.221933 5.789626 7.053487 5.390241 4.121435 28 C 7.359265 7.823401 9.441741 7.676905 5.974098 29 C 6.582507 7.054502 8.321396 6.660289 5.505285 30 C 7.540192 7.980299 9.436515 7.705980 6.302365 31 C 8.919211 9.304545 10.739041 9.017146 7.717823 32 H 1.092570 2.819879 2.630464 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149141 2.583516 34 H 2.762398 1.088456 2.830492 4.234388 3.119106 35 H 2.165341 4.181704 3.547718 1.089622 2.745672 36 H 2.173325 4.243845 2.708318 1.091592 3.443731 37 H 2.164220 4.701729 4.016715 1.092077 2.717112 38 H 3.225799 2.420654 2.734203 3.779302 3.761201 39 H 3.766053 3.875919 2.128357 3.651257 4.959481 40 H 5.136658 5.075879 3.422148 5.617412 6.451569 41 H 5.627215 5.708556 3.420823 5.398484 7.033819 42 H 5.097133 2.872668 3.943466 6.407572 5.614289 43 H 4.949952 5.468402 7.200694 5.791724 3.496113 44 H 6.495971 4.465833 5.024073 7.292691 6.998830 45 H 6.352822 6.887904 8.610010 6.898665 4.855078 46 H 4.569963 5.179285 6.204810 4.639634 3.714093 47 H 8.297605 8.730573 10.426652 8.647381 6.869667 48 H 7.045080 7.476965 8.566710 6.994255 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633683 6.827461 0.000000 19 C 1.381747 2.781373 7.990711 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761366 4.310939 6.813570 4.518792 4.991517 22 C 6.653440 7.303323 1.365162 8.000736 8.563179 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908477 7.807565 1.474510 9.258998 9.174068 25 C 4.884939 4.335540 7.259146 5.552335 5.060310 26 C 9.119616 9.163922 2.508820 10.482832 10.526059 27 C 8.102182 7.584439 2.482817 9.406187 8.956643 28 C 10.312628 10.156698 3.777598 11.669489 11.532994 29 C 9.421282 8.751581 3.760971 10.708816 10.114376 30 C 10.451518 9.975833 4.268981 11.775846 11.350095 31 C 11.800739 11.197017 5.702743 13.111172 12.562373 32 H 2.730155 3.848699 4.308639 3.954461 4.809359 33 H 4.129682 4.489620 3.621835 5.458314 5.741268 34 H 2.886229 4.123276 4.772257 4.158205 5.112104 35 H 4.556621 3.852621 4.095680 5.578583 5.003833 36 H 3.369202 3.012601 5.347123 4.151973 3.854512 37 H 4.537847 4.636418 4.297596 5.499084 5.579852 38 H 4.018974 2.901421 4.941886 5.074515 4.220418 39 H 3.346728 1.082510 6.629634 3.863828 2.145742 40 H 2.150206 3.863669 8.635366 1.082354 3.406818 41 H 3.833552 2.163827 8.933096 3.395037 1.083093 42 H 3.700298 4.808492 7.077950 4.385808 5.369853 43 H 7.572985 8.342653 2.208949 8.908579 9.588876 44 H 5.769261 4.883565 7.970886 6.332167 5.513942 45 H 9.243944 9.555126 2.738252 10.607659 10.889876 46 H 7.337901 6.623309 2.669537 8.598781 7.985555 47 H 11.244584 11.186998 4.651642 12.609332 12.561425 48 H 9.757904 8.831103 4.627893 10.992487 10.162657 21 22 23 24 25 21 C 0.000000 22 C 6.878561 0.000000 23 C 5.059445 8.842045 0.000000 24 C 7.796807 2.536422 9.799524 0.000000 25 C 2.090658 7.685051 5.603415 7.941555 0.000000 26 C 8.857956 3.024204 11.097963 1.399388 9.079867 27 C 7.926400 3.767811 9.757186 1.398642 7.711945 28 C 9.884244 4.405457 12.201773 2.419770 9.892969 29 C 9.055961 4.948764 10.991068 2.419813 8.649349 30 C 9.976829 5.208547 12.156860 2.794630 9.699881 31 C 11.201714 6.618676 13.431970 4.228410 10.773442 32 H 4.947237 4.215791 4.824623 5.691174 6.037790 33 H 3.195655 3.839057 6.118456 4.637723 3.873899 34 H 2.645964 4.605459 5.097895 6.031620 4.138473 35 H 6.406654 4.861299 5.736630 4.900063 6.528370 36 H 6.159595 5.777532 4.329369 6.398925 6.583059 37 H 7.008468 4.625876 5.935982 5.362752 7.594567 38 H 3.697154 5.684948 5.120537 5.623559 3.160194 39 H 4.698365 7.295140 3.367642 7.440026 4.283006 40 H 5.025359 8.494569 2.159903 9.968115 6.297067 41 H 5.777274 9.439751 2.140102 9.853667 5.528280 42 H 1.080585 6.936286 5.163116 8.177337 3.149565 43 H 7.617123 1.079287 9.813005 2.940814 8.493908 44 H 3.135119 8.509977 6.189971 8.513107 1.080679 45 H 9.031671 2.727612 11.339834 2.159959 9.481526 46 H 7.302319 4.030904 8.852362 2.142500 6.975260 47 H 10.748505 5.065559 13.191731 3.402125 10.819526 48 H 9.362557 5.889199 11.143606 3.402376 8.723574 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806696 6.141408 8.073278 7.518857 8.387846 33 H 5.731747 4.917613 6.823739 6.153549 7.008302 34 H 7.067675 6.470516 8.280201 7.775345 8.595821 35 H 6.224297 4.701961 7.166617 5.886431 7.024693 36 H 7.680943 6.375554 8.741113 7.614161 8.715073 37 H 6.504507 5.571594 7.605663 6.821232 7.746802 38 H 6.955619 5.255153 7.803167 6.327475 7.532603 39 H 8.826267 7.037823 9.711314 8.112433 9.396707 40 H 11.132472 10.224388 12.368117 11.554374 12.564768 41 H 11.230639 9.507920 12.165857 10.588803 11.876868 42 H 9.167872 8.470839 10.274622 9.656021 10.499767 43 H 2.913647 4.308261 4.247042 5.307081 5.284611 44 H 9.651616 8.133048 10.353570 8.948743 10.033887 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327242 3.265169 0.000000 34 H 9.959608 2.608910 1.777350 0.000000 35 H 8.271478 3.056879 4.254516 4.738787 0.000000 36 H 9.999301 2.498745 4.718842 4.533603 1.773681 37 H 9.061970 2.475385 4.855796 4.874973 1.772259 38 H 8.700258 4.038326 2.603669 3.470057 3.477673 39 H 10.548661 4.311488 4.531880 4.585637 3.549698 40 H 13.927011 4.477936 6.132912 4.635490 6.447304 41 H 13.026666 5.789057 6.596796 6.113124 5.568050 42 H 11.771148 4.910195 3.575949 2.545158 6.840920 43 H 6.623871 5.149571 4.681480 5.390027 5.915656 44 H 11.009807 6.969155 4.770594 5.190582 7.126341 45 H 4.580014 6.836093 5.939882 7.091047 6.682279 46 H 4.595034 5.574946 4.423372 5.960528 3.854230 47 H 2.673218 8.949865 7.714360 9.121502 8.182259 48 H 2.673265 8.047482 6.637778 8.294700 6.107496 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980914 4.814112 0.000000 39 H 3.163259 4.707231 2.416134 0.000000 40 H 4.955256 6.143337 6.051617 4.946092 0.000000 41 H 4.522492 6.287184 4.770819 2.497653 4.292754 42 H 6.428817 7.184729 4.526904 5.369544 4.672806 43 H 6.811777 5.584843 6.680577 8.355620 9.334158 44 H 7.266027 8.341989 3.683773 4.666419 7.111661 45 H 7.984726 6.706434 7.484893 9.329389 11.167893 46 H 5.552118 4.969922 4.337140 6.019874 9.470253 47 H 9.723145 8.514006 8.835237 10.768356 13.269614 48 H 7.863741 7.240212 6.406063 8.085266 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244390 0.000000 43 H 10.484358 7.601713 0.000000 44 H 5.792657 4.165204 9.321245 0.000000 45 H 11.664998 9.218024 2.253670 10.135865 0.000000 46 H 8.490720 7.914053 4.778582 7.370131 4.288527 47 H 13.215814 11.090403 4.696740 11.287897 2.452412 48 H 10.533813 10.054169 6.327492 8.902291 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990281120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2507 962. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3191 627. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000577 -0.000002981 -0.000002190 2 9 0.000000421 -0.000002113 -0.000000429 3 9 -0.000000184 0.000001316 0.000000394 4 8 -0.000000264 0.000001462 0.000000463 5 7 -0.000000013 -0.000001030 0.000003084 6 7 0.000000129 -0.000000345 -0.000001425 7 7 0.000000243 0.000000395 0.000003544 8 7 -0.000000053 -0.000001150 0.000005088 9 7 -0.000000326 0.000002199 -0.000000715 10 6 -0.000000021 0.000000247 0.000000173 11 6 0.000000157 -0.000000531 -0.000001326 12 6 0.000000063 -0.000001049 0.000001298 13 6 -0.000000194 0.000000354 0.000000136 14 6 -0.000000085 0.000000914 -0.000002735 15 6 0.000000176 -0.000000942 -0.000001438 16 6 -0.000000022 -0.000000758 -0.000000044 17 6 -0.000000411 0.000001848 0.000000548 18 6 0.000000080 -0.000001151 -0.000001655 19 6 0.000000384 -0.000000434 0.000000208 20 6 -0.000000426 0.000002188 0.000000651 21 6 0.000000199 -0.000001689 0.000003842 22 6 0.000000667 -0.000002597 -0.000001812 23 6 -0.000000346 0.000001050 0.000000088 24 6 0.000000201 -0.000000421 -0.000001387 25 6 -0.000000463 0.000000398 0.000005143 26 6 0.000000473 -0.000001259 -0.000001645 27 6 -0.000000147 0.000001175 -0.000001182 28 6 0.000000165 -0.000000645 -0.000001390 29 6 -0.000000342 0.000001721 -0.000000599 30 6 -0.000000126 0.000000956 -0.000001195 31 6 -0.000000498 0.000001574 -0.000000587 32 1 0.000000360 -0.000001210 -0.000001902 33 1 0.000000173 -0.000001356 0.000001325 34 1 0.000000408 -0.000002260 0.000000920 35 1 -0.000000299 0.000001931 -0.000002268 36 1 -0.000000168 0.000001501 -0.000002583 37 1 -0.000000059 0.000000684 -0.000003783 38 1 -0.000000274 0.000001496 0.000001689 39 1 -0.000000515 0.000002759 0.000000832 40 1 0.000000222 -0.000001372 -0.000000246 41 1 -0.000000703 0.000003325 0.000000839 42 1 0.000000404 -0.000002726 0.000003455 43 1 0.000000798 -0.000003569 -0.000002155 44 1 -0.000000373 0.000001143 0.000005808 45 1 0.000000522 -0.000002435 -0.000002162 46 1 -0.000000245 0.000001695 -0.000000587 47 1 0.000000294 -0.000001236 -0.000001782 48 1 -0.000000560 0.000002930 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005808 RMS 0.000001593 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 0.000000070 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= -3.68D-11 DEPred=-2.00D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00136 0.00258 0.00313 0.00374 0.00561 Eigenvalues --- 0.00746 0.01020 0.01291 0.01537 0.01593 Eigenvalues --- 0.01848 0.01930 0.02060 0.02119 0.02146 Eigenvalues --- 0.02174 0.02186 0.02203 0.02216 0.02224 Eigenvalues --- 0.02234 0.02240 0.02266 0.02273 0.02296 Eigenvalues --- 0.02306 0.02308 0.02318 0.02371 0.02518 Eigenvalues --- 0.02537 0.02952 0.03042 0.03402 0.03930 Eigenvalues --- 0.04949 0.05140 0.05515 0.05598 0.05688 Eigenvalues --- 0.05904 0.05908 0.06693 0.06939 0.07426 Eigenvalues --- 0.07757 0.08285 0.08575 0.09408 0.12533 Eigenvalues --- 0.14731 0.14909 0.15651 0.15988 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16015 0.16017 Eigenvalues --- 0.16073 0.16106 0.16153 0.16679 0.17333 Eigenvalues --- 0.18052 0.19365 0.21033 0.21980 0.22432 Eigenvalues --- 0.22783 0.23158 0.23773 0.24028 0.24317 Eigenvalues --- 0.24383 0.24654 0.24904 0.25002 0.25082 Eigenvalues --- 0.25302 0.25858 0.26328 0.26985 0.27628 Eigenvalues --- 0.28531 0.29602 0.30540 0.31771 0.31952 Eigenvalues --- 0.32476 0.32817 0.34132 0.34575 0.34697 Eigenvalues --- 0.34786 0.34817 0.35033 0.35153 0.35441 Eigenvalues --- 0.35515 0.35549 0.35620 0.35656 0.35659 Eigenvalues --- 0.35714 0.35761 0.35819 0.36219 0.36275 Eigenvalues --- 0.36435 0.40671 0.42312 0.42898 0.42923 Eigenvalues --- 0.43363 0.44978 0.45722 0.46220 0.46669 Eigenvalues --- 0.47069 0.47335 0.47904 0.48094 0.48196 Eigenvalues --- 0.48817 0.49764 0.49995 0.51623 0.52923 Eigenvalues --- 0.53007 0.55478 0.55799 0.56556 0.61884 Eigenvalues --- 0.64267 0.66478 1.30140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.59738043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35758062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 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2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 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-0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.048188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742088 2.564963 2 9 0 -3.544095 -1.096303 1.742071 3 9 0 -7.012064 -1.095459 -1.396300 4 8 0 -0.865231 0.259260 -1.277710 5 7 0 -2.115867 2.041384 0.698004 6 7 0 1.541442 -1.027594 0.241458 7 7 0 -1.825202 2.732964 -0.428563 8 7 0 -3.466573 3.760630 0.715334 9 7 0 8.631459 0.989087 -1.646308 10 6 0 -1.554563 -0.222012 -0.147394 11 6 0 -0.891110 -1.573627 0.259093 12 6 0 -1.418861 0.803653 1.001171 13 6 0 -3.034123 -0.459188 -0.479890 14 6 0 -0.807399 -2.533727 -0.931434 15 6 0 0.474803 -1.398868 0.874063 16 6 0 -3.958746 -0.882443 0.470411 17 6 0 -3.520398 -0.262423 -1.771217 18 6 0 2.647328 -0.984040 1.066490 19 6 0 -5.295154 -1.103956 0.198070 20 6 0 -4.854916 -0.471516 -2.097405 21 6 0 -3.096828 2.668748 1.361314 22 6 0 2.403783 -1.338314 2.362192 23 6 0 -5.719128 -0.888643 -1.101623 24 6 0 3.943462 -0.568812 0.499214 25 6 0 -2.662893 3.751175 -0.373881 26 6 0 5.124092 -0.627932 1.248150 27 6 0 4.002214 -0.102758 -0.818186 28 6 0 6.330490 -0.227888 0.702078 29 6 0 5.204157 0.298924 -1.375133 30 6 0 6.375553 0.238900 -0.615455 31 6 0 7.623704 0.653836 -1.186133 32 1 0 -1.536250 -2.013691 1.023193 33 1 0 -0.361588 1.030406 1.145492 34 1 0 -1.833001 0.414647 1.929555 35 1 0 -0.149585 -2.126548 -1.698743 36 1 0 -1.795154 -2.698597 -1.365865 37 1 0 -0.410392 -3.497918 -0.606852 38 1 0 -1.056857 1.213255 -1.356951 39 1 0 -2.821391 0.056154 -2.533927 40 1 0 -5.975929 -1.431715 0.973060 41 1 0 -5.224418 -0.316805 -3.103697 42 1 0 -3.499205 2.303513 2.295317 43 1 0 3.089958 -1.379096 3.194275 44 1 0 -2.689072 4.508817 -1.144050 45 1 0 5.108158 -0.995906 2.267403 46 1 0 3.089252 -0.058942 -1.398328 47 1 0 7.239662 -0.278079 1.289779 48 1 0 5.240063 0.660353 -2.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623211 4.258279 6.295465 0.000000 5 N 5.099215 3.602082 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709152 3.123450 4.796141 7 N 5.967303 4.725413 6.518963 2.786002 1.353484 8 N 7.173823 4.964876 6.372684 4.795706 2.186438 9 N 9.345742 12.809140 15.783778 9.531822 11.050255 10 C 3.869025 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690742 2.945401 6.374827 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907785 4.086970 6.386125 2.814965 5.029791 15 C 1.746878 4.122684 7.829418 3.029061 4.310209 16 C 5.222996 1.354544 3.585071 3.732190 3.463635 17 C 6.261882 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229183 9.969032 4.402175 5.654821 19 C 6.521443 2.334567 2.343047 4.864206 4.500108 20 C 7.398973 4.104898 2.352476 4.138057 4.650953 21 C 5.973862 3.810594 6.091203 4.213088 1.340094 22 C 1.716314 5.985012 10.141175 5.146609 5.883801 23 C 7.483053 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608314 11.130763 5.192946 6.600614 25 C 7.102605 5.362071 6.591698 4.030132 2.090827 26 C 4.703768 8.694871 12.429722 6.560417 7.735949 27 C 4.972217 8.030493 11.074024 4.902473 6.657859 28 C 6.076777 9.967103 13.534386 7.478989 8.745888 29 C 6.288667 9.391247 12.295560 6.070300 7.804922 30 C 6.760815 10.283001 13.476592 7.271036 8.779427 31 C 8.190625 11.677204 14.741435 8.498594 10.016711 32 H 2.769236 2.321600 6.056537 3.303139 4.109177 33 H 3.306483 3.873906 7.430266 2.592341 2.073600 34 H 3.422991 2.290406 6.337541 3.353696 2.059856 35 H 4.374091 4.941994 6.946096 2.526163 5.194451 36 H 4.778494 3.909655 5.457759 3.101846 5.179752 37 H 3.805948 4.594049 7.069449 3.843607 5.940973 38 H 5.231922 4.596123 6.387191 0.976271 2.455634 39 H 6.478656 4.487161 4.492454 2.333644 3.858015 40 H 6.916780 2.572489 2.607779 5.834775 5.199823 41 H 8.356736 5.187732 2.591753 4.761154 5.447667 42 H 5.871834 3.444829 6.125457 4.887056 2.129260 43 H 2.452044 6.797023 11.099761 6.190831 6.710564 44 H 8.040157 6.362242 7.082358 4.626338 3.132084 45 H 4.433534 8.668768 12.662244 7.058658 7.992164 46 H 4.901231 7.412119 10.154357 3.969098 5.991597 47 H 6.775763 10.824207 14.525661 8.518804 9.656916 48 H 7.110882 9.867806 12.417631 6.219871 8.098878 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670790 12.634127 0.000000 10 C 3.222641 2.980635 4.501279 10.366704 0.000000 11 C 2.493145 4.460059 5.940998 10.043773 1.559572 12 C 3.562867 2.435465 3.608121 10.394828 1.545835 13 C 4.666821 3.413789 4.407089 11.812867 1.534895 14 C 3.026742 5.387656 7.028654 10.100163 2.552841 15 C 1.294509 4.904986 6.494617 8.864854 2.558650 16 C 5.506864 4.293173 4.675505 12.903348 2.568647 17 C 5.500779 3.694422 4.729777 12.216771 2.550087 18 C 1.380420 6.004567 7.746933 6.860199 4.439604 19 C 6.837160 5.211065 5.222592 14.203278 3.858652 20 C 6.833220 4.715177 5.267832 13.572736 3.841500 21 C 6.035774 2.196546 1.321441 12.223738 3.607114 22 C 2.310345 6.499841 7.948109 7.763300 4.817951 23 C 7.385055 5.360196 5.476410 14.483159 4.324182 24 C 2.458987 6.711183 8.584834 5.385873 5.546769 25 C 6.394662 1.319648 1.353654 11.696606 4.131091 26 C 3.742798 7.899346 9.661412 4.826413 6.834965 27 C 2.834355 6.492450 8.547527 4.827817 5.598389 28 C 4.877159 8.749874 10.577848 3.505768 7.930680 29 C 4.217641 7.498828 9.567393 3.506602 6.889050 30 C 5.070201 8.573661 10.537600 2.591244 7.957278 31 C 6.469863 9.704561 11.673130 1.157465 9.278290 32 H 3.325009 4.972104 6.096204 10.932758 2.140262 33 H 2.945193 2.741992 4.156933 9.416514 2.159467 34 H 4.039380 3.306868 3.916438 11.073468 2.190109 35 H 2.798509 5.294895 7.175587 9.317546 2.829824 36 H 4.063079 5.511923 6.989037 11.063088 2.770565 37 H 3.260642 6.391976 7.985921 10.147352 3.500255 38 H 3.785164 1.939530 4.073109 9.695228 1.941837 39 H 5.283142 3.548277 4.969618 11.525017 2.716206 40 H 7.563691 6.044637 5.772672 15.036528 4.718822 41 H 7.581039 5.292647 5.856662 13.993380 4.713444 42 H 6.381436 3.225870 2.149558 12.822524 4.015812 43 H 3.352698 7.361575 8.691951 7.729668 5.837565 44 H 7.104135 2.100440 2.149791 11.865715 4.966003 45 H 4.102063 8.321309 9.927717 5.627697 7.128956 46 H 2.454160 5.734722 7.876264 5.645876 4.812114 47 H 5.842128 9.705196 11.457077 3.487609 8.911060 48 H 4.846325 7.621402 9.751905 3.488861 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151632 3.094454 1.391813 3.823989 4.481739 17 C 3.571354 3.638559 1.393810 3.636539 4.924494 18 C 3.676961 4.442297 5.911484 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816902 20 C 4.741254 4.799344 2.435528 4.689840 6.172156 21 C 4.906916 2.534533 3.630144 6.128941 5.435021 22 C 3.915956 4.588356 6.198477 4.752755 2.437039 23 C 5.062658 5.077194 2.789307 5.182697 6.521383 24 C 4.943722 5.557889 7.046797 5.336508 3.586237 25 C 5.647423 3.482279 4.228026 6.576756 6.158363 26 C 6.168891 6.702288 8.340927 6.600396 4.727597 27 C 5.221935 5.789620 7.053476 5.390252 4.121436 28 C 7.359263 7.823424 9.441743 7.676894 5.974097 29 C 6.582509 7.054498 8.321385 6.660299 5.505286 30 C 7.540191 7.980308 9.436510 7.705979 6.302365 31 C 8.919211 9.304554 10.739035 9.017146 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149146 2.583523 34 H 2.762397 1.088455 2.830496 4.234386 3.119111 35 H 2.165341 4.181708 3.547711 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779307 3.761195 39 H 3.766051 3.875921 2.128356 3.651251 4.959474 40 H 5.136660 5.075878 3.422148 5.617405 6.451576 41 H 5.627213 5.708558 3.420823 5.398475 7.033816 42 H 5.097115 2.872669 3.943424 6.407545 5.614296 43 H 4.949953 5.468413 7.200700 5.791722 3.496113 44 H 6.495969 4.465831 5.024066 7.292690 6.998831 45 H 6.352817 6.887942 8.610019 6.898642 4.855075 46 H 4.569966 5.179261 6.204792 4.639659 3.714096 47 H 8.297602 8.730604 10.426657 8.647365 6.869665 48 H 7.045083 7.476950 8.566694 6.994273 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827456 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158221 2.421363 0.000000 21 C 3.761325 4.310908 6.813597 4.518746 4.991479 22 C 6.653452 7.303323 1.365162 8.000749 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908481 7.807556 1.474510 9.259000 9.174058 25 C 4.884923 4.335531 7.259158 5.552317 5.060298 26 C 9.119627 9.163917 2.508819 10.482841 10.526053 27 C 8.102177 7.584422 2.482817 9.406181 8.956625 28 C 10.312637 10.156691 3.777598 11.669495 11.532986 29 C 9.421276 8.751562 3.760971 10.708808 10.114356 30 C 10.451519 9.975819 4.268980 11.775844 11.350080 31 C 11.800739 11.197002 5.702742 13.111169 12.562356 32 H 2.730161 3.848702 4.308640 3.954467 4.809364 33 H 4.129682 4.489619 3.621851 5.458314 5.741267 34 H 2.886232 4.123281 4.772269 4.158209 5.112109 35 H 4.556614 3.852609 4.095676 5.578573 5.003819 36 H 3.369192 3.012594 5.347121 4.151960 3.854502 37 H 4.537843 4.636411 4.297593 5.499078 5.579843 38 H 4.018975 2.901426 4.941878 5.074517 4.220424 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700240 4.808449 7.077986 4.385741 5.369800 43 H 7.573000 8.342654 2.208949 8.908594 9.588879 44 H 5.769250 4.883562 7.970893 6.332154 5.513936 45 H 9.243961 9.555126 2.738251 10.607673 10.889875 46 H 7.337889 6.623286 2.669538 8.598768 7.985532 47 H 11.244597 11.186993 4.651642 12.609342 12.561419 48 H 9.757893 8.831079 4.627893 10.992474 10.162632 21 22 23 24 25 21 C 0.000000 22 C 6.878592 0.000000 23 C 5.059401 8.842053 0.000000 24 C 7.796839 2.536421 9.799520 0.000000 25 C 2.090657 7.685063 5.603399 7.941568 0.000000 26 C 8.858015 3.024205 11.097964 1.399388 9.079906 27 C 7.926403 3.767809 9.757174 1.398642 7.711930 28 C 9.884301 4.405457 12.201771 2.419770 9.893006 29 C 9.055968 4.948762 10.991054 2.419813 8.649336 30 C 9.976863 5.208546 12.156851 2.794630 9.699894 31 C 11.201748 6.618674 13.431959 4.228409 10.773455 32 H 4.947217 4.215793 4.824629 5.691174 6.037782 33 H 3.195667 3.839071 6.118456 4.637739 3.873898 34 H 2.645964 4.605473 5.097900 6.031632 4.138473 35 H 6.406642 4.861295 5.736617 4.900060 6.528370 36 H 6.159566 5.777530 4.329357 6.398923 6.583051 37 H 7.008451 4.625872 5.935974 5.362750 7.594563 38 H 3.697149 5.684941 5.120541 5.623548 3.160193 39 H 4.698342 7.295134 3.367642 7.440011 4.283002 40 H 5.025312 8.494586 2.159903 9.968122 6.297048 41 H 5.777239 9.439750 2.140102 9.853654 5.528270 42 H 1.080585 6.936328 5.163053 8.177379 3.149565 43 H 7.617159 1.079287 9.813015 2.940813 8.493922 44 H 3.135119 8.509985 6.189961 8.513116 1.080679 45 H 9.031749 2.727614 11.339840 2.159958 9.481582 46 H 7.302294 4.030902 8.852344 2.142500 6.975217 47 H 10.748578 5.065559 13.191733 3.402125 10.819577 48 H 9.362545 5.889197 11.143586 3.402376 8.723542 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518859 8.387846 33 H 5.731780 4.917607 6.823769 6.153546 7.008315 34 H 7.067703 6.470512 8.280225 7.775342 8.595832 35 H 6.224282 4.701972 7.166604 5.886441 7.024691 36 H 7.680930 6.375564 8.741103 7.614169 8.715071 37 H 6.504488 5.571613 7.605648 6.821248 7.746802 38 H 6.955619 5.255127 7.803165 6.327450 7.532589 39 H 8.826255 7.037799 9.711300 8.112408 9.396687 40 H 11.132485 10.224385 12.368128 11.554369 12.564771 41 H 11.230629 9.507898 12.165843 10.588779 11.876847 42 H 9.167943 8.470852 10.274692 9.656039 10.499813 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651650 8.133027 10.353601 8.948724 10.033895 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327254 3.265167 0.000000 34 H 9.959618 2.608904 1.777350 0.000000 35 H 8.271476 3.056879 4.254525 4.738788 0.000000 36 H 9.999300 2.498745 4.718844 4.533598 1.773681 37 H 9.061971 2.475385 4.855802 4.874971 1.772259 38 H 8.700245 4.038326 2.603662 3.470057 3.477679 39 H 10.548639 4.311490 4.531879 4.585641 3.549686 40 H 13.927012 4.477942 6.132912 4.635493 6.447295 41 H 13.026643 5.789061 6.596795 6.113130 5.568034 42 H 11.771195 4.910167 3.575967 2.545159 6.840900 43 H 6.623868 5.149574 4.681493 5.390042 5.915652 44 H 11.009814 6.969150 4.770590 5.190581 7.126343 45 H 4.580014 6.836088 5.939928 7.091086 6.682254 46 H 4.595034 5.574950 4.423346 5.960509 3.854258 47 H 2.673218 8.949863 7.714398 9.121534 8.182241 48 H 2.673265 8.047486 6.637763 8.294688 6.107516 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163256 4.707225 2.416141 0.000000 40 H 4.955244 6.143331 6.051619 4.946092 0.000000 41 H 4.522482 6.287175 4.770825 2.497654 4.292754 42 H 6.428775 7.184703 4.526896 5.369512 4.672736 43 H 6.811775 5.584839 6.680570 8.355614 9.334178 44 H 7.266025 8.341989 3.683774 4.666421 7.111646 45 H 7.984705 6.706400 7.484901 9.329382 11.167912 46 H 5.552140 4.969959 4.337097 6.019845 9.470243 47 H 9.723130 8.513982 8.835241 10.768344 13.269628 48 H 7.863757 7.240240 6.406028 8.085236 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484358 7.601763 0.000000 44 H 5.792653 4.165204 9.321254 0.000000 45 H 11.664992 9.218116 2.253677 10.135916 0.000000 46 H 8.490694 7.914036 4.778578 7.370082 4.288527 47 H 13.215802 11.090491 4.696741 11.287943 2.452413 48 H 10.533784 10.054167 6.327488 8.902250 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994557598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3565. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3212 2907. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000002954 -0.000002179 2 9 0.000000443 -0.000002133 -0.000000459 3 9 -0.000000175 0.000001321 0.000000412 4 8 -0.000000266 0.000001303 0.000000543 5 7 0.000000055 -0.000000973 0.000002723 6 7 0.000000335 -0.000000171 -0.000001395 7 7 -0.000000306 0.000000583 0.000003116 8 7 0.000000264 -0.000000937 0.000005168 9 7 -0.000000234 0.000002240 -0.000000714 10 6 0.000000094 0.000000070 0.000000190 11 6 0.000000085 -0.000000290 -0.000001495 12 6 0.000000273 -0.000001386 0.000001303 13 6 0.000000037 0.000000523 0.000000016 14 6 -0.000000058 0.000000899 -0.000002735 15 6 0.000000228 -0.000001071 -0.000001390 16 6 -0.000000011 -0.000000853 0.000000419 17 6 -0.000000490 0.000001926 0.000000417 18 6 0.000000059 -0.000001167 -0.000001749 19 6 0.000000072 -0.000000446 -0.000000029 20 6 -0.000000530 0.000002160 0.000000723 21 6 -0.000000039 -0.000001460 0.000004121 22 6 0.000000642 -0.000002596 -0.000001862 23 6 -0.000000199 0.000001073 0.000000082 24 6 0.000000200 -0.000000442 -0.000001317 25 6 -0.000000186 0.000000045 0.000005170 26 6 0.000000330 -0.000001210 -0.000001725 27 6 -0.000000193 0.000001045 -0.000000968 28 6 0.000000083 -0.000000531 -0.000001504 29 6 -0.000000118 0.000001683 -0.000000597 30 6 0.000000012 0.000001018 -0.000001228 31 6 -0.000000724 0.000001468 -0.000000560 32 1 0.000000280 -0.000001222 -0.000001852 33 1 0.000000229 -0.000001311 0.000001392 34 1 0.000000323 -0.000002406 0.000001023 35 1 -0.000000292 0.000001939 -0.000002275 36 1 -0.000000186 0.000001482 -0.000002590 37 1 -0.000000026 0.000000673 -0.000003792 38 1 -0.000000353 0.000001619 0.000001769 39 1 -0.000000510 0.000002759 0.000000812 40 1 0.000000266 -0.000001378 -0.000000250 41 1 -0.000000656 0.000003332 0.000000895 42 1 0.000000408 -0.000002767 0.000003552 43 1 0.000000750 -0.000003554 -0.000002167 44 1 -0.000000401 0.000001148 0.000005834 45 1 0.000000512 -0.000002352 -0.000002143 46 1 -0.000000297 0.000001617 -0.000000648 47 1 0.000000279 -0.000001158 -0.000001757 48 1 -0.000000557 0.000002840 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000133 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= 3.73D-11 DEPred=-2.05D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 Eigenvalues --- 0.00066 0.00270 0.00351 0.00488 0.00584 Eigenvalues --- 0.00733 0.01020 0.01317 0.01534 0.01582 Eigenvalues --- 0.01852 0.01971 0.02060 0.02120 0.02146 Eigenvalues --- 0.02174 0.02186 0.02201 0.02218 0.02223 Eigenvalues --- 0.02235 0.02239 0.02266 0.02272 0.02294 Eigenvalues --- 0.02305 0.02312 0.02319 0.02368 0.02523 Eigenvalues --- 0.02540 0.02973 0.03058 0.03684 0.03964 Eigenvalues --- 0.04978 0.05192 0.05528 0.05604 0.05677 Eigenvalues --- 0.05885 0.05997 0.06685 0.06901 0.07467 Eigenvalues --- 0.07793 0.08292 0.08506 0.09423 0.12624 Eigenvalues --- 0.14496 0.15086 0.15498 0.15986 0.16000 Eigenvalues --- 0.16002 0.16003 0.16011 0.16016 0.16018 Eigenvalues --- 0.16057 0.16109 0.16153 0.16665 0.17236 Eigenvalues --- 0.18432 0.19435 0.20676 0.21980 0.22445 Eigenvalues --- 0.22781 0.23215 0.23784 0.24098 0.24384 Eigenvalues --- 0.24648 0.24777 0.24904 0.25023 0.25198 Eigenvalues --- 0.25441 0.25864 0.26435 0.26862 0.27594 Eigenvalues --- 0.28469 0.29635 0.30428 0.31773 0.32162 Eigenvalues --- 0.32502 0.32636 0.34205 0.34578 0.34702 Eigenvalues --- 0.34795 0.34839 0.34980 0.35133 0.35425 Eigenvalues --- 0.35515 0.35549 0.35632 0.35658 0.35703 Eigenvalues --- 0.35713 0.35734 0.35821 0.36220 0.36285 Eigenvalues --- 0.36495 0.40861 0.42343 0.42894 0.43334 Eigenvalues --- 0.43388 0.44384 0.45512 0.46432 0.46556 Eigenvalues --- 0.47069 0.47391 0.47920 0.48106 0.48231 Eigenvalues --- 0.48874 0.49558 0.50151 0.51580 0.52881 Eigenvalues --- 0.53474 0.55753 0.55935 0.56573 0.61999 Eigenvalues --- 0.64411 0.67196 1.30269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.06851109D-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: 0.17200 0.82800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.98287 A37 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 -0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 -0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 -0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 -0.00000 -0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 0.00000 2.09544 A84 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 A85 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14116 D1 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D2 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 -0.00000 0.00001 0.00000 -2.81383 D6 -0.73248 -0.00000 -0.00000 0.00001 0.00000 -0.73248 D7 1.38825 -0.00000 -0.00000 0.00001 0.00000 1.38825 D8 3.11538 0.00000 0.00001 -0.00001 0.00001 3.11539 D9 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00002 -0.00001 0.00001 -0.97965 D11 1.10998 0.00000 0.00002 -0.00001 0.00001 1.10999 D12 -3.11383 0.00000 0.00002 -0.00001 0.00001 -3.11383 D13 2.12968 0.00000 0.00003 -0.00002 0.00001 2.12969 D14 -2.06387 0.00000 0.00003 -0.00002 0.00001 -2.06386 D15 -0.00450 0.00000 0.00003 -0.00002 0.00001 -0.00449 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D18 -3.11644 -0.00000 -0.00001 0.00001 -0.00001 -3.11645 D19 0.03062 -0.00000 -0.00002 0.00001 -0.00001 0.03061 D20 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D21 -3.11997 -0.00000 -0.00000 0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 -0.00000 0.00000 0.00000 0.00316 D23 -3.13382 0.00000 -0.00000 0.00000 -0.00000 -3.13383 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 -0.00000 0.00000 -0.00000 0.00000 -3.14023 D26 0.00663 0.00000 -0.00000 0.00000 -0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 -0.00000 0.00000 -0.00000 3.13778 D30 -0.91215 -0.00000 0.00001 -0.00000 0.00000 -0.91215 D31 1.25636 0.00000 0.00001 -0.00000 0.00000 1.25637 D32 -2.97869 -0.00000 0.00001 -0.00000 0.00000 -2.97869 D33 -2.98154 0.00000 0.00001 -0.00000 0.00000 -2.98154 D34 -0.81302 0.00000 0.00001 -0.00000 0.00000 -0.81302 D35 1.23510 0.00000 0.00001 -0.00000 0.00000 1.23510 D36 1.18126 0.00000 0.00001 -0.00000 0.00000 1.18126 D37 -2.93341 0.00000 0.00001 -0.00000 0.00000 -2.93341 D38 -0.88528 -0.00000 0.00001 -0.00000 0.00000 -0.88528 D39 1.16857 -0.00000 -0.00000 0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 -0.00000 0.00000 -0.00000 -0.91750 D41 -3.01942 0.00000 -0.00000 0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 -0.00000 0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 -0.00000 0.00000 -0.00000 1.13275 D44 -0.96918 0.00000 -0.00000 0.00000 -0.00000 -0.96918 D45 -0.95383 0.00000 -0.00000 0.00000 -0.00000 -0.95383 D46 -3.03989 0.00000 -0.00000 0.00000 -0.00000 -3.03990 D47 1.14137 0.00000 -0.00000 0.00000 -0.00000 1.14137 D48 -3.09425 0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05214 0.00000 -0.00000 0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 -0.00000 0.00000 -0.00000 1.13064 D51 -2.00616 -0.00000 -0.00000 0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 -0.00000 0.00000 -0.00000 -0.98712 D53 2.15926 0.00000 -0.00000 0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 -0.00000 0.00001 0.00000 1.12535 D55 -0.97770 -0.00000 -0.00000 0.00001 0.00001 -0.97769 D56 -3.06679 -0.00000 -0.00000 0.00001 0.00001 -3.06678 D57 -1.07384 0.00000 -0.00000 0.00000 0.00000 -1.07383 D58 3.10631 0.00000 -0.00000 0.00001 0.00000 3.10631 D59 1.01722 0.00000 -0.00000 0.00001 0.00000 1.01723 D60 -3.11874 -0.00000 -0.00000 0.00000 0.00000 -3.11874 D61 1.06140 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0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.765997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742105 2.564953 2 9 0 -3.544090 -1.096311 1.742069 3 9 0 -7.012071 -1.095449 -1.396289 4 8 0 -0.865235 0.259258 -1.277717 5 7 0 -2.115861 2.041381 0.698004 6 7 0 1.541441 -1.027596 0.241453 7 7 0 -1.825201 2.732960 -0.428564 8 7 0 -3.466553 3.760637 0.715350 9 7 0 8.631458 0.989096 -1.646300 10 6 0 -1.554564 -0.222015 -0.147399 11 6 0 -0.891111 -1.573632 0.259084 12 6 0 -1.418858 0.803647 1.001167 13 6 0 -3.034125 -0.459189 -0.479892 14 6 0 -0.807400 -2.533728 -0.931447 15 6 0 0.474802 -1.398875 0.874056 16 6 0 -3.958746 -0.882446 0.470411 17 6 0 -3.520404 -0.262418 -1.771216 18 6 0 2.647325 -0.984044 1.066487 19 6 0 -5.295155 -1.103956 0.198075 20 6 0 -4.854924 -0.471508 -2.097400 21 6 0 -3.096811 2.668752 1.361325 22 6 0 2.403780 -1.338326 2.362187 23 6 0 -5.719133 -0.888637 -1.101616 24 6 0 3.943460 -0.568812 0.499214 25 6 0 -2.662884 3.751177 -0.373872 26 6 0 5.124082 -0.627893 1.248165 27 6 0 4.002220 -0.102793 -0.818198 28 6 0 6.330480 -0.227847 0.702096 29 6 0 5.204163 0.298892 -1.375143 30 6 0 6.375552 0.238906 -0.615450 31 6 0 7.623703 0.653844 -1.186126 32 1 0 -1.536251 -2.013697 1.023182 33 1 0 -0.361584 1.030397 1.145489 34 1 0 -1.832999 0.414639 1.929550 35 1 0 -0.149582 -2.126549 -1.698752 36 1 0 -1.795154 -2.698592 -1.365881 37 1 0 -0.410399 -3.497922 -0.606866 38 1 0 -1.056858 1.213254 -1.356955 39 1 0 -2.821400 0.056160 -2.533927 40 1 0 -5.975928 -1.431717 0.973065 41 1 0 -5.224431 -0.316793 -3.103690 42 1 0 -3.499182 2.303521 2.295332 43 1 0 3.089955 -1.379114 3.194269 44 1 0 -2.689064 4.508820 -1.144041 45 1 0 5.108143 -0.995837 2.267429 46 1 0 3.089264 -0.059006 -1.398351 47 1 0 7.239646 -0.278007 1.289808 48 1 0 5.240076 0.660293 -2.396344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623215 4.258279 6.295466 0.000000 5 N 5.099216 3.602085 6.180505 2.939984 0.000000 6 N 2.557090 5.302753 8.709154 3.123453 4.796135 7 N 5.967306 4.725414 6.518959 2.786000 1.353484 8 N 7.173822 4.964888 6.372699 4.795709 2.186438 9 N 9.345742 12.809135 15.783783 9.531825 11.050246 10 C 3.869026 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076586 6.358858 2.392052 3.842002 12 C 3.690743 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086971 6.386131 2.814963 5.029792 15 C 1.746878 4.122679 7.829419 3.029064 4.310207 16 C 5.222992 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229177 9.969033 4.402178 5.654814 19 C 6.521438 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352475 4.138058 4.650953 21 C 5.973860 3.810606 6.091216 4.213092 1.340094 22 C 1.716314 5.985004 10.141172 5.146614 5.883798 23 C 7.483050 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608308 11.130765 5.192950 6.600606 25 C 7.102607 5.362077 6.591703 4.030134 2.090827 26 C 4.703768 8.694859 12.429721 6.560414 7.735922 27 C 4.972218 8.030495 11.074031 4.902485 6.657873 28 C 6.076777 9.967092 13.534387 7.478987 8.745862 29 C 6.288668 9.391248 12.295569 6.070309 7.804932 30 C 6.760815 10.282996 13.476597 7.271039 8.779418 31 C 8.190625 11.677198 14.741440 8.498597 10.016702 32 H 2.769234 2.321598 6.056536 3.303139 4.109179 33 H 3.306485 3.873905 7.430265 2.592344 2.073600 34 H 3.422992 2.290404 6.337536 3.353696 2.059856 35 H 4.374087 4.941996 6.946108 2.526164 5.194453 36 H 4.778493 3.909659 5.457766 3.101838 5.179751 37 H 3.805947 4.594046 7.069451 3.843607 5.940973 38 H 5.231925 4.596124 6.387191 0.976272 2.455634 39 H 6.478657 4.487161 4.492455 2.333644 3.858013 40 H 6.916774 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187733 2.591752 4.761155 5.447666 42 H 5.871831 3.444847 6.125475 4.887061 2.129260 43 H 2.452044 6.797016 11.099758 6.190836 6.710562 44 H 8.040159 6.362248 7.082362 4.626338 3.132084 45 H 4.433534 8.668751 12.662241 7.058652 7.992123 46 H 4.901232 7.412127 10.154367 3.969118 5.991632 47 H 6.775762 10.824192 14.525660 8.518799 9.656879 48 H 7.110883 9.867811 12.417642 6.219885 8.098902 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944908 2.249154 0.000000 9 N 7.609139 10.670785 12.634108 0.000000 10 C 3.222640 2.980633 4.501284 10.366703 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562862 2.435465 3.608121 10.394822 1.545835 13 C 4.666822 3.413787 4.407099 11.812868 1.534896 14 C 3.026744 5.387653 7.028660 10.100165 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506863 4.293172 4.675518 12.903347 2.568647 17 C 5.500783 3.694418 4.729787 12.216777 2.550087 18 C 1.380419 6.004564 7.746922 6.860199 4.439604 19 C 6.837160 5.211063 5.222607 14.203279 3.858652 20 C 6.833224 4.715173 5.267845 13.572743 3.841501 21 C 6.035766 2.196547 1.321441 12.223720 3.607120 22 C 2.310345 6.499841 7.948101 7.763300 4.817952 23 C 7.385057 5.360193 5.476425 14.483163 4.324182 24 C 2.458987 6.711178 8.584820 5.385873 5.546768 25 C 6.394657 1.319648 1.353653 11.696594 4.131092 26 C 3.742800 7.899322 9.661371 4.826413 6.834958 27 C 2.834353 6.492468 8.547539 4.827817 5.598396 28 C 4.877160 8.749852 10.577809 3.505768 7.930675 29 C 4.217640 7.498844 9.567401 3.506602 6.889056 30 C 5.070201 8.573656 10.537583 2.591244 7.957277 31 C 6.469863 9.704556 11.673112 1.157465 9.278289 32 H 3.325009 4.972103 6.096209 10.932758 2.140262 33 H 2.945185 2.741994 4.156929 9.416506 2.159467 34 H 4.039375 3.306868 3.916438 11.073462 2.190108 35 H 2.798509 5.294894 7.175594 9.317545 2.829827 36 H 4.063080 5.511917 6.989044 11.063088 2.770562 37 H 3.260649 6.391975 7.985926 10.147360 3.500255 38 H 3.785164 1.939528 4.073112 9.695227 1.941837 39 H 5.283147 3.548271 4.969625 11.525025 2.716205 40 H 7.563690 6.044637 5.772688 15.036527 4.718822 41 H 7.581045 5.292641 5.856674 13.993390 4.713445 42 H 6.381428 3.225870 2.149557 12.822503 4.015820 43 H 3.352698 7.361578 8.691943 7.729669 5.837566 44 H 7.104130 2.100440 2.149791 11.865704 4.966004 45 H 4.102067 8.321271 9.927658 5.627697 7.128945 46 H 2.454156 5.734764 7.876302 5.645876 4.812129 47 H 5.842130 9.705163 11.457022 3.487610 8.911051 48 H 4.846323 7.621433 9.751931 3.488861 7.211335 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531717 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823992 4.481737 17 C 3.571356 3.638558 1.393810 3.636544 4.924497 18 C 3.676961 4.442292 5.911484 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843554 5.816900 20 C 4.741256 4.799343 2.435528 4.689846 6.172158 21 C 4.906920 2.534533 3.630154 6.128948 5.435019 22 C 3.915956 4.588353 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182702 6.521384 24 C 4.943723 5.557882 7.046798 5.336511 3.586238 25 C 5.647425 3.482279 4.228030 6.576758 6.158363 26 C 6.168894 6.702267 8.340923 6.600409 4.727598 27 C 5.221934 5.789630 7.053483 5.390243 4.121436 28 C 7.359265 7.823405 9.441740 7.676906 5.974098 29 C 6.582507 7.054505 8.321392 6.660292 5.505285 30 C 7.540192 7.980302 9.436511 7.705982 6.302365 31 C 8.919211 9.304547 10.739036 9.017148 7.717823 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149144 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119109 35 H 2.165341 4.181707 3.547718 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717114 38 H 3.225799 2.420653 2.734207 3.779306 3.761197 39 H 3.766052 3.875920 2.128356 3.651254 4.959478 40 H 5.136660 5.075877 3.422148 5.617409 6.451573 41 H 5.627215 5.708557 3.420823 5.398481 7.033819 42 H 5.097122 2.872669 3.943438 6.407555 5.614295 43 H 4.949953 5.468413 7.200700 5.791722 3.496113 44 H 6.495969 4.465831 5.024070 7.292691 6.998830 45 H 6.352822 6.887910 8.610011 6.898664 4.855078 46 H 4.569963 5.179288 6.204805 4.639637 3.714094 47 H 8.297605 8.730578 10.426651 8.647382 6.869667 48 H 7.045081 7.476967 8.566705 6.994259 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827459 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761338 4.310917 6.813586 4.518760 4.991490 22 C 6.653448 7.303325 1.365162 8.000744 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908479 7.807560 1.474511 9.258999 9.174063 25 C 4.884930 4.335535 7.259152 5.552323 5.060302 26 C 9.119620 9.163918 2.508820 10.482835 10.526055 27 C 8.102182 7.584432 2.482817 9.406185 8.956635 28 C 10.312631 10.156692 3.777598 11.669490 11.532989 29 C 9.421281 8.751572 3.760971 10.708813 10.114367 30 C 10.451518 9.975825 4.268980 11.775844 11.350087 31 C 11.800738 11.197008 5.702742 13.111169 12.562363 32 H 2.730159 3.848702 4.308639 3.954465 4.809363 33 H 4.129681 4.489620 3.621844 5.458312 5.741267 34 H 2.886229 4.123278 4.772263 4.158204 5.112105 35 H 4.556621 3.852620 4.095674 5.578582 5.003832 36 H 3.369197 3.012595 5.347122 4.151967 3.854506 37 H 4.537842 4.636413 4.297600 5.499077 5.579846 38 H 4.018977 2.901427 4.941878 5.074518 4.220425 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700259 4.808462 7.077973 4.385761 5.369815 43 H 7.572996 8.342656 2.208949 8.908589 9.588880 44 H 5.769255 4.883564 7.970887 6.332159 5.513938 45 H 9.243950 9.555124 2.738252 10.607664 10.889875 46 H 7.337899 6.623301 2.669538 8.598777 7.985546 47 H 11.244587 11.186993 4.651642 12.609335 12.561420 48 H 9.757902 8.831092 4.627893 10.992482 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059413 8.842051 0.000000 24 C 7.796824 2.536422 9.799523 0.000000 25 C 2.090657 7.685060 5.603405 7.941559 0.000000 26 C 8.857977 3.024204 11.097963 1.399388 9.079873 27 C 7.926413 3.767811 9.757181 1.398642 7.711947 28 C 9.884265 4.405456 12.201770 2.419770 9.892974 29 C 9.055974 4.948764 10.991062 2.419813 8.649350 30 C 9.976846 5.208546 12.156855 2.794630 9.699883 31 C 11.201731 6.618675 13.431964 4.228409 10.773444 32 H 4.947223 4.215792 4.824627 5.691175 6.037785 33 H 3.195662 3.839068 6.118456 4.637730 3.873898 34 H 2.645964 4.605470 5.097895 6.031626 4.138473 35 H 6.406649 4.861293 5.736628 4.900060 6.528374 36 H 6.159574 5.777531 4.329363 6.398925 6.583051 37 H 7.008456 4.625876 5.935976 5.362759 7.594565 38 H 3.697152 5.684944 5.120542 5.623548 3.160194 39 H 4.698348 7.295137 3.367642 7.440017 4.283003 40 H 5.025326 8.494580 2.159903 9.968119 6.297054 41 H 5.777249 9.439753 2.140102 9.853661 5.528273 42 H 1.080585 6.936316 5.163071 8.177362 3.149564 43 H 7.617150 1.079287 9.813013 2.940813 8.493920 44 H 3.135119 8.509983 6.189965 8.513108 1.080679 45 H 9.031695 2.727611 11.339835 2.159959 9.481533 46 H 7.302328 4.030905 8.852355 2.142500 6.975260 47 H 10.748528 5.065558 13.191730 3.402125 10.819532 48 H 9.362567 5.889199 11.143597 3.402376 8.723573 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518857 8.387846 33 H 5.731754 4.917619 6.823746 6.153554 7.008307 34 H 7.067682 6.470521 8.280207 7.775349 8.595826 35 H 6.224293 4.701960 7.166613 5.886431 7.024691 36 H 7.680942 6.375554 8.741113 7.614161 8.715072 37 H 6.504513 5.571604 7.605670 6.821242 7.746811 38 H 6.955609 5.255141 7.803155 6.327462 7.532590 39 H 8.826258 7.037811 9.711304 8.112420 9.396695 40 H 11.132477 10.224388 12.368121 11.554373 12.564769 41 H 11.230634 9.507910 12.165849 10.588792 11.876857 42 H 9.167902 8.470859 10.274653 9.656042 10.499793 43 H 2.913645 4.308261 4.247040 5.307081 5.284609 44 H 9.651618 8.133046 10.353570 8.948740 10.033885 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327246 3.265167 0.000000 34 H 9.959611 2.608904 1.777350 0.000000 35 H 8.271476 3.056879 4.254522 4.738787 0.000000 36 H 9.999300 2.498747 4.718841 4.533598 1.773681 37 H 9.061980 2.475383 4.855801 4.874970 1.772259 38 H 8.700245 4.038326 2.603664 3.470057 3.477680 39 H 10.548647 4.311490 4.531879 4.585638 3.549697 40 H 13.927011 4.477940 6.132911 4.635489 6.447303 41 H 13.026654 5.789061 6.596796 6.113126 5.568048 42 H 11.771174 4.910177 3.575962 2.545160 6.840910 43 H 6.623869 5.149572 4.681492 5.390040 5.915649 44 H 11.009803 6.969151 4.770591 5.190581 7.126346 45 H 4.580013 6.836093 5.939890 7.091055 6.682273 46 H 4.595033 5.574946 4.423378 5.960531 3.854231 47 H 2.673218 8.949865 7.714367 9.121509 8.182255 48 H 2.673265 8.047483 6.637782 8.294703 6.107498 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980917 4.814116 0.000000 39 H 3.163253 4.707227 2.416141 0.000000 40 H 4.955251 6.143330 6.051621 4.946092 0.000000 41 H 4.522486 6.287179 4.770826 2.497655 4.292754 42 H 6.428789 7.184711 4.526900 5.369521 4.672757 43 H 6.811776 5.584841 6.680574 8.355618 9.334171 44 H 7.266023 8.341990 3.683774 4.666421 7.111652 45 H 7.984725 6.706438 7.484883 9.329382 11.167901 46 H 5.552118 4.969932 4.337128 6.019862 9.470251 47 H 9.723145 8.514013 8.835225 10.768346 13.269619 48 H 7.863741 7.240224 6.406050 8.085252 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244354 0.000000 43 H 10.484361 7.601751 0.000000 44 H 5.792655 4.165204 9.321253 0.000000 45 H 11.664995 9.218058 2.253668 10.135868 0.000000 46 H 8.490709 7.914066 4.778582 7.370127 4.288528 47 H 13.215807 11.090437 4.696738 11.287897 2.452412 48 H 10.533799 10.054186 6.327492 8.902285 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992257548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3654 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2546 2081. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 -0.000002864 -0.000001995 2 9 0.000000436 -0.000002161 -0.000000361 3 9 -0.000000296 0.000001301 0.000000348 4 8 -0.000000305 0.000001443 0.000000655 5 7 0.000000078 -0.000000875 0.000002891 6 7 0.000000093 -0.000000236 -0.000001483 7 7 -0.000000224 0.000000306 0.000003771 8 7 -0.000000063 -0.000000919 0.000005134 9 7 -0.000000311 0.000002216 -0.000000643 10 6 -0.000000078 0.000000053 0.000000155 11 6 0.000000108 -0.000000318 -0.000001574 12 6 0.000000181 -0.000001201 0.000001338 13 6 -0.000000090 0.000000404 0.000000359 14 6 -0.000000114 0.000001079 -0.000002558 15 6 0.000000187 -0.000001047 -0.000001638 16 6 0.000000188 -0.000000658 -0.000000237 17 6 -0.000000301 0.000001872 0.000000653 18 6 0.000000340 -0.000001128 -0.000001534 19 6 0.000000069 -0.000000454 -0.000000036 20 6 -0.000000416 0.000002203 0.000000559 21 6 0.000000314 -0.000001779 0.000003725 22 6 0.000000509 -0.000002658 -0.000001984 23 6 -0.000000197 0.000000989 0.000000433 24 6 0.000000064 -0.000000441 -0.000001454 25 6 -0.000000230 0.000000389 0.000004907 26 6 0.000000273 -0.000001283 -0.000001713 27 6 -0.000000163 0.000001044 -0.000000763 28 6 0.000000254 -0.000000520 -0.000001710 29 6 -0.000000219 0.000001783 -0.000000686 30 6 -0.000000098 0.000000914 -0.000000917 31 6 -0.000000450 0.000001552 -0.000000779 32 1 0.000000273 -0.000001261 -0.000001884 33 1 0.000000210 -0.000001356 0.000001368 34 1 0.000000432 -0.000002304 0.000000970 35 1 -0.000000281 0.000001899 -0.000002317 36 1 -0.000000191 0.000001458 -0.000002606 37 1 0.000000030 0.000000638 -0.000003820 38 1 -0.000000337 0.000001431 0.000001721 39 1 -0.000000578 0.000002765 0.000000740 40 1 0.000000265 -0.000001358 -0.000000261 41 1 -0.000000647 0.000003328 0.000000866 42 1 0.000000412 -0.000002814 0.000003476 43 1 0.000000715 -0.000003560 -0.000002141 44 1 -0.000000418 0.000001190 0.000005842 45 1 0.000000522 -0.000002446 -0.000002143 46 1 -0.000000335 0.000001710 -0.000000640 47 1 0.000000256 -0.000001243 -0.000001802 48 1 -0.000000544 0.000002916 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000041 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -3.73D-11 DEPred=-4.77D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 Eigenvalues --- 0.00134 0.00268 0.00319 0.00361 0.00551 Eigenvalues --- 0.00741 0.01013 0.01253 0.01540 0.01597 Eigenvalues --- 0.01849 0.01957 0.02057 0.02120 0.02147 Eigenvalues --- 0.02174 0.02186 0.02204 0.02217 0.02224 Eigenvalues --- 0.02234 0.02240 0.02265 0.02272 0.02299 Eigenvalues --- 0.02306 0.02309 0.02318 0.02368 0.02524 Eigenvalues --- 0.02538 0.02987 0.03100 0.03440 0.03890 Eigenvalues --- 0.04930 0.05160 0.05522 0.05596 0.05692 Eigenvalues --- 0.05893 0.05933 0.06683 0.06981 0.07422 Eigenvalues --- 0.07754 0.08155 0.08614 0.09414 0.12487 Eigenvalues --- 0.14632 0.14958 0.15674 0.15976 0.16000 Eigenvalues --- 0.16002 0.16004 0.16012 0.16014 0.16018 Eigenvalues --- 0.16087 0.16107 0.16148 0.16693 0.17259 Eigenvalues --- 0.18153 0.19452 0.20767 0.21987 0.22430 Eigenvalues --- 0.22793 0.23133 0.23868 0.23991 0.24335 Eigenvalues --- 0.24455 0.24684 0.24896 0.25003 0.25146 Eigenvalues --- 0.25337 0.25872 0.26264 0.27000 0.27725 Eigenvalues --- 0.28193 0.29615 0.30174 0.31751 0.32094 Eigenvalues --- 0.32329 0.32689 0.34101 0.34572 0.34703 Eigenvalues --- 0.34812 0.34818 0.34967 0.35170 0.35374 Eigenvalues --- 0.35516 0.35550 0.35633 0.35650 0.35673 Eigenvalues --- 0.35713 0.35761 0.35828 0.36105 0.36262 Eigenvalues --- 0.36558 0.40846 0.42386 0.42683 0.42942 Eigenvalues --- 0.43362 0.45062 0.45792 0.46396 0.46608 Eigenvalues --- 0.47075 0.47423 0.47914 0.48106 0.48181 Eigenvalues --- 0.48994 0.50019 0.50064 0.51505 0.52837 Eigenvalues --- 0.53113 0.55535 0.55862 0.56615 0.61532 Eigenvalues --- 0.64519 0.66678 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.46540092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78613 0.21387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.208827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742094 2.564955 2 9 0 -3.544090 -1.096313 1.742068 3 9 0 -7.012069 -1.095455 -1.396292 4 8 0 -0.865235 0.259261 -1.277716 5 7 0 -2.115865 2.041381 0.698005 6 7 0 1.541442 -1.027595 0.241453 7 7 0 -1.825207 2.732960 -0.428564 8 7 0 -3.466557 3.760638 0.715352 9 7 0 8.631461 0.989086 -1.646302 10 6 0 -1.554564 -0.222014 -0.147399 11 6 0 -0.891110 -1.573630 0.259084 12 6 0 -1.418860 0.803648 1.001168 13 6 0 -3.034125 -0.459189 -0.479892 14 6 0 -0.807398 -2.533725 -0.931447 15 6 0 0.474802 -1.398871 0.874056 16 6 0 -3.958745 -0.882448 0.470410 17 6 0 -3.520404 -0.262419 -1.771217 18 6 0 2.647326 -0.984041 1.066488 19 6 0 -5.295154 -1.103959 0.198073 20 6 0 -4.854923 -0.471510 -2.097402 21 6 0 -3.096813 2.668753 1.361328 22 6 0 2.403779 -1.338317 2.362189 23 6 0 -5.719132 -0.888641 -1.101618 24 6 0 3.943461 -0.568811 0.499214 25 6 0 -2.662890 3.751177 -0.373872 26 6 0 5.124084 -0.627900 1.248162 27 6 0 4.002221 -0.102788 -0.818196 28 6 0 6.330483 -0.227856 0.702093 29 6 0 5.204164 0.298894 -1.375142 30 6 0 6.375554 0.238901 -0.615451 31 6 0 7.623705 0.653836 -1.186128 32 1 0 -1.536250 -2.013696 1.023182 33 1 0 -0.361586 1.030400 1.145490 34 1 0 -1.833000 0.414639 1.929551 35 1 0 -0.149581 -2.126545 -1.698752 36 1 0 -1.795152 -2.698592 -1.365881 37 1 0 -0.410394 -3.497918 -0.606867 38 1 0 -1.056861 1.213256 -1.356954 39 1 0 -2.821400 0.056161 -2.533928 40 1 0 -5.975927 -1.431722 0.973063 41 1 0 -5.224429 -0.316795 -3.103692 42 1 0 -3.499182 2.303521 2.295335 43 1 0 3.089953 -1.379101 3.194272 44 1 0 -2.689072 4.508820 -1.144040 45 1 0 5.108146 -0.995848 2.267425 46 1 0 3.089263 -0.058995 -1.398348 47 1 0 7.239650 -0.278023 1.289804 48 1 0 5.240076 0.660299 -2.396341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623212 4.258279 6.295466 0.000000 5 N 5.099210 3.602085 6.180505 2.939984 0.000000 6 N 2.557090 5.302754 8.709154 3.123453 4.796139 7 N 5.967301 4.725413 6.518957 2.785999 1.353484 8 N 7.173815 4.964889 6.372703 4.795710 2.186438 9 N 9.345742 12.809137 15.783785 9.531827 11.050254 10 C 3.869023 2.879704 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690737 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912644 14 C 3.907786 4.086970 6.386130 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029063 4.310207 16 C 5.222990 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229177 9.969032 4.402178 5.654816 19 C 6.521437 2.334567 2.343047 4.864207 4.500109 20 C 7.398971 4.104898 2.352476 4.138058 4.650953 21 C 5.973853 3.810608 6.091219 4.213092 1.340094 22 C 1.716314 5.985003 10.141171 5.146611 5.883795 23 C 7.483049 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608309 11.130765 5.192950 6.600610 25 C 7.102601 5.362077 6.591703 4.030134 2.090827 26 C 4.703768 8.694861 12.429721 6.560416 7.735929 27 C 4.972218 8.030495 11.074031 4.902485 6.657875 28 C 6.076777 9.967094 13.534388 7.478989 8.745870 29 C 6.288668 9.391249 12.295569 6.070310 7.804936 30 C 6.760815 10.282997 13.476598 7.271041 8.779425 31 C 8.190625 11.677200 14.741441 8.498598 10.016709 32 H 2.769235 2.321597 6.056535 3.303138 4.109179 33 H 3.306478 3.873905 7.430265 2.592343 2.073601 34 H 3.422986 2.290405 6.337537 3.353696 2.059856 35 H 4.374091 4.941995 6.946105 2.526163 5.194452 36 H 4.778495 3.909658 5.457765 3.101840 5.179752 37 H 3.805951 4.594046 7.069451 3.843607 5.940973 38 H 5.231922 4.596123 6.387190 0.976271 2.455634 39 H 6.478656 4.487161 4.492454 2.333645 3.858014 40 H 6.916772 2.572489 2.607779 5.834776 5.199825 41 H 8.356735 5.187732 2.591753 4.761156 5.447666 42 H 5.871823 3.444850 6.125482 4.887062 2.129260 43 H 2.452044 6.797014 11.099756 6.190833 6.710558 44 H 8.040154 6.362247 7.082361 4.626338 3.132084 45 H 4.433534 8.668753 12.662241 7.058654 7.992132 46 H 4.901232 7.412126 10.154367 3.969117 5.991630 47 H 6.775762 10.824195 14.525660 8.518802 9.656890 48 H 7.110882 9.867811 12.417642 6.219886 8.098904 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670796 12.634118 0.000000 10 C 3.222642 2.980632 4.501285 10.366706 0.000000 11 C 2.493145 4.460057 5.941003 10.043772 1.559572 12 C 3.562865 2.435466 3.608121 10.394827 1.545835 13 C 4.666823 3.413785 4.407101 11.812871 1.534895 14 C 3.026743 5.387652 7.028661 10.100162 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506863 4.293170 4.675520 12.903348 2.568647 17 C 5.500783 3.694415 4.729789 12.216779 2.550087 18 C 1.380420 6.004566 7.746923 6.860199 4.439604 19 C 6.837160 5.211061 5.222609 14.203280 3.858652 20 C 6.833224 4.715170 5.267848 13.572744 3.841501 21 C 6.035769 2.196546 1.321441 12.223728 3.607120 22 C 2.310345 6.499839 7.948097 7.763300 4.817950 23 C 7.385058 5.360190 5.476428 14.483164 4.324182 24 C 2.458987 6.711184 8.584824 5.385873 5.546770 25 C 6.394661 1.319648 1.353654 11.696606 4.131092 26 C 3.742800 7.899331 9.661380 4.826412 6.834960 27 C 2.834353 6.492472 8.547541 4.827817 5.598396 28 C 4.877160 8.749863 10.577818 3.505767 7.930677 29 C 4.217640 7.498849 9.567405 3.506602 6.889057 30 C 5.070201 8.573666 10.537590 2.591244 7.957279 31 C 6.469863 9.704566 11.673121 1.157465 9.278292 32 H 3.325009 4.972102 6.096210 10.932758 2.140261 33 H 2.945189 2.741996 4.156929 9.416512 2.159467 34 H 4.039378 3.306868 3.916438 11.073467 2.190109 35 H 2.798508 5.294893 7.175594 9.317543 2.829826 36 H 4.063079 5.511916 6.989047 11.063086 2.770563 37 H 3.260645 6.391974 7.985927 10.147353 3.500255 38 H 3.785168 1.939527 4.073112 9.695234 1.941837 39 H 5.283148 3.548268 4.969627 11.525027 2.716206 40 H 7.563690 6.044635 5.772690 15.036528 4.718822 41 H 7.581044 5.292639 5.856677 13.993391 4.713444 42 H 6.381430 3.225870 2.149558 12.822509 4.015821 43 H 3.352698 7.361574 8.691937 7.729668 5.837564 44 H 7.104134 2.100440 2.149791 11.865718 4.966003 45 H 4.102066 8.321282 9.927669 5.627697 7.128948 46 H 2.454157 5.734763 7.876299 5.645876 4.812129 47 H 5.842129 9.705176 11.457034 3.487609 8.911054 48 H 4.846323 7.621437 9.751933 3.488861 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571356 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442293 5.911484 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741256 4.799343 2.435528 4.689845 6.172158 21 C 4.906921 2.534533 3.630156 6.128949 5.435019 22 C 3.915956 4.588350 6.198475 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182701 6.521383 24 C 4.943723 5.557885 7.046798 5.336509 3.586238 25 C 5.647424 3.482279 4.228030 6.576758 6.158363 26 C 6.168893 6.702273 8.340924 6.600405 4.727598 27 C 5.221934 5.789631 7.053484 5.390243 4.121436 28 C 7.359264 7.823411 9.441742 7.676902 5.974098 29 C 6.582508 7.054508 8.321392 6.660291 5.505285 30 C 7.540191 7.980307 9.436513 7.705979 6.302365 31 C 8.919211 9.304552 10.739038 9.017145 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119109 35 H 2.165341 4.181707 3.547717 1.089622 2.745671 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779306 3.761197 39 H 3.766052 3.875920 2.128356 3.651254 4.959478 40 H 5.136660 5.075877 3.422148 5.617408 6.451573 41 H 5.627215 5.708557 3.420823 5.398480 7.033818 42 H 5.097123 2.872669 3.943441 6.407557 5.614294 43 H 4.949953 5.468409 7.200698 5.791723 3.496113 44 H 6.495969 4.465832 5.024068 7.292690 6.998830 45 H 6.352821 6.887917 8.610013 6.898659 4.855077 46 H 4.569964 5.179286 6.204805 4.639640 3.714094 47 H 8.297604 8.730585 10.426653 8.647377 6.869666 48 H 7.045081 7.476968 8.566705 6.994259 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827459 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761341 4.310920 6.813587 4.518763 4.991493 22 C 6.653447 7.303324 1.365162 8.000743 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807561 1.474511 9.259000 9.174063 25 C 4.884929 4.335534 7.259154 5.552322 5.060301 26 C 9.119621 9.163918 2.508820 10.482836 10.526056 27 C 8.102182 7.584432 2.482817 9.406186 8.956635 28 C 10.312632 10.156694 3.777598 11.669492 11.532989 29 C 9.421281 8.751573 3.760971 10.708814 10.114367 30 C 10.451520 9.975826 4.268980 11.775845 11.350087 31 C 11.800739 11.197009 5.702742 13.111170 12.562364 32 H 2.730158 3.848701 4.308639 3.954464 4.809363 33 H 4.129681 4.489619 3.621845 5.458313 5.741267 34 H 2.886229 4.123278 4.772264 4.158205 5.112106 35 H 4.556619 3.852618 4.095675 5.578580 5.003829 36 H 3.369196 3.012596 5.347122 4.151966 3.854506 37 H 4.537842 4.636414 4.297597 5.499078 5.579846 38 H 4.018975 2.901425 4.941880 5.074517 4.220423 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700263 4.808466 7.077972 4.385767 5.369820 43 H 7.572994 8.342654 2.208949 8.908588 9.588878 44 H 5.769253 4.883562 7.970890 6.332158 5.513936 45 H 9.243951 9.555125 2.738252 10.607665 10.889875 46 H 7.337898 6.623300 2.669538 8.598777 7.985546 47 H 11.244589 11.186994 4.651642 12.609336 12.561421 48 H 9.757902 8.831093 4.627893 10.992483 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059417 8.842050 0.000000 24 C 7.796827 2.536422 9.799523 0.000000 25 C 2.090657 7.685057 5.603404 7.941564 0.000000 26 C 8.857984 3.024204 11.097963 1.399388 9.079883 27 C 7.926414 3.767811 9.757181 1.398642 7.711950 28 C 9.884273 4.405457 12.201771 2.419770 9.892986 29 C 9.055977 4.948763 10.991062 2.419813 8.649355 30 C 9.976852 5.208546 12.156856 2.794630 9.699893 31 C 11.201738 6.618675 13.431965 4.228409 10.773454 32 H 4.947224 4.215792 4.824627 5.691174 6.037784 33 H 3.195661 3.839065 6.118456 4.637734 3.873898 34 H 2.645964 4.605467 5.097896 6.031628 4.138473 35 H 6.406649 4.861295 5.736626 4.900059 6.528373 36 H 6.159576 5.777532 4.329362 6.398924 6.583052 37 H 7.008457 4.625877 5.935976 5.362754 7.594565 38 H 3.697152 5.684943 5.120540 5.623552 3.160194 39 H 4.698351 7.295136 3.367642 7.440018 4.283003 40 H 5.025329 8.494579 2.159903 9.968119 6.297054 41 H 5.777252 9.439751 2.140102 9.853661 5.528272 42 H 1.080585 6.936311 5.163077 8.177364 3.149564 43 H 7.617144 1.079287 9.813012 2.940813 8.493916 44 H 3.135119 8.509981 6.189963 8.513114 1.080679 45 H 9.031703 2.727612 11.339836 2.159959 9.481545 46 H 7.302325 4.030904 8.852355 2.142500 6.975258 47 H 10.748538 5.065559 13.191731 3.402125 10.819545 48 H 9.362569 5.889198 11.143598 3.402376 8.723577 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806696 6.141409 8.073278 7.518857 8.387846 33 H 5.731761 4.917620 6.823753 6.153557 7.008313 34 H 7.067687 6.470522 8.280212 7.775351 8.595830 35 H 6.224290 4.701961 7.166611 5.886431 7.024690 36 H 7.680939 6.375554 8.741110 7.614161 8.715071 37 H 6.504505 5.571601 7.605662 6.821238 7.746805 38 H 6.955614 5.255144 7.803162 6.327466 7.532595 39 H 8.826260 7.037812 9.711305 8.112421 9.396697 40 H 11.132478 10.224388 12.368122 11.554373 12.564770 41 H 11.230634 9.507910 12.165849 10.588792 11.876858 42 H 9.167907 8.470858 10.274659 9.656043 10.499798 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651628 8.133049 10.353583 8.948746 10.033896 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327252 3.265167 0.000000 34 H 9.959616 2.608904 1.777350 0.000000 35 H 8.271474 3.056879 4.254522 4.738787 0.000000 36 H 9.999298 2.498746 4.718842 4.533599 1.773681 37 H 9.061973 2.475384 4.855801 4.874970 1.772259 38 H 8.700251 4.038326 2.603664 3.470057 3.477679 39 H 10.548649 4.311490 4.531880 4.585639 3.549696 40 H 13.927012 4.477939 6.132911 4.635490 6.447301 41 H 13.026654 5.789060 6.596796 6.113127 5.568045 42 H 11.771179 4.910178 3.575960 2.545159 6.840910 43 H 6.623869 5.149573 4.681487 5.390036 5.915652 44 H 11.009816 6.969151 4.770591 5.190582 7.126345 45 H 4.580013 6.836092 5.939898 7.091061 6.682269 46 H 4.595033 5.574947 4.423376 5.960530 3.854234 47 H 2.673218 8.949864 7.714376 9.121515 8.182251 48 H 2.673265 8.047483 6.637783 8.294704 6.107499 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814116 0.000000 39 H 3.163255 4.707228 2.416140 0.000000 40 H 4.955250 6.143331 6.051619 4.946092 0.000000 41 H 4.522486 6.287179 4.770825 2.497654 4.292754 42 H 6.428791 7.184712 4.526901 5.369525 4.672763 43 H 6.811777 5.584843 6.680572 8.355617 9.334170 44 H 7.266023 8.341989 3.683773 4.666419 7.111651 45 H 7.984721 6.706428 7.484889 9.329383 11.167902 46 H 5.552121 4.969933 4.337128 6.019862 9.470251 47 H 9.723141 8.514003 8.835233 10.768348 13.269621 48 H 7.863742 7.240221 6.406053 8.085253 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244359 0.000000 43 H 10.484359 7.601743 0.000000 44 H 5.792653 4.165204 9.321249 0.000000 45 H 11.664995 9.218064 2.253670 10.135880 0.000000 46 H 8.490709 7.914063 4.778581 7.370126 4.288527 47 H 13.215807 11.090445 4.696739 11.287913 2.452412 48 H 10.533799 10.054186 6.327491 8.902290 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992560395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000679 -0.000003014 -0.000002151 2 9 0.000000406 -0.000002143 -0.000000355 3 9 -0.000000305 0.000001319 0.000000361 4 8 -0.000000351 0.000001414 0.000000575 5 7 -0.000000086 -0.000000885 0.000003066 6 7 0.000000113 -0.000000135 -0.000001469 7 7 -0.000000043 0.000000273 0.000003737 8 7 -0.000000012 -0.000000992 0.000005124 9 7 -0.000000288 0.000002266 -0.000000693 10 6 -0.000000049 0.000000076 0.000000181 11 6 0.000000100 -0.000000307 -0.000001493 12 6 0.000000150 -0.000001110 0.000001286 13 6 -0.000000164 0.000000372 0.000000230 14 6 -0.000000100 0.000001013 -0.000002621 15 6 0.000000131 -0.000001027 -0.000001494 16 6 0.000000120 -0.000000675 -0.000000252 17 6 -0.000000253 0.000001841 0.000000717 18 6 0.000000267 -0.000001167 -0.000001552 19 6 0.000000194 -0.000000429 0.000000077 20 6 -0.000000452 0.000002195 0.000000571 21 6 0.000000373 -0.000001875 0.000003694 22 6 0.000000549 -0.000002668 -0.000001902 23 6 -0.000000201 0.000001013 0.000000337 24 6 0.000000091 -0.000000439 -0.000001456 25 6 -0.000000348 0.000000491 0.000004959 26 6 0.000000396 -0.000001225 -0.000001678 27 6 -0.000000142 0.000001041 -0.000000953 28 6 0.000000182 -0.000000455 -0.000001699 29 6 -0.000000119 0.000001698 -0.000000584 30 6 -0.000000039 0.000000969 -0.000001058 31 6 -0.000000646 0.000001468 -0.000000617 32 1 0.000000330 -0.000001260 -0.000001885 33 1 0.000000203 -0.000001357 0.000001368 34 1 0.000000425 -0.000002282 0.000000938 35 1 -0.000000282 0.000001909 -0.000002299 36 1 -0.000000177 0.000001478 -0.000002597 37 1 -0.000000002 0.000000646 -0.000003808 38 1 -0.000000295 0.000001455 0.000001703 39 1 -0.000000549 0.000002758 0.000000765 40 1 0.000000248 -0.000001353 -0.000000259 41 1 -0.000000672 0.000003328 0.000000850 42 1 0.000000397 -0.000002765 0.000003450 43 1 0.000000750 -0.000003574 -0.000002156 44 1 -0.000000395 0.000001190 0.000005822 45 1 0.000000506 -0.000002401 -0.000002109 46 1 -0.000000315 0.000001642 -0.000000646 47 1 0.000000242 -0.000001186 -0.000001764 48 1 -0.000000564 0.000002869 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000001590 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 0.000000070 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= 1.09D-11 DEPred=-3.21D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 Eigenvalues --- 0.00069 0.00266 0.00329 0.00439 0.00565 Eigenvalues --- 0.00735 0.01024 0.01317 0.01551 0.01577 Eigenvalues --- 0.01850 0.01947 0.02058 0.02120 0.02149 Eigenvalues --- 0.02174 0.02186 0.02206 0.02220 0.02223 Eigenvalues --- 0.02236 0.02244 0.02266 0.02272 0.02293 Eigenvalues --- 0.02306 0.02312 0.02320 0.02381 0.02523 Eigenvalues --- 0.02536 0.02962 0.03039 0.03743 0.03923 Eigenvalues --- 0.04953 0.05170 0.05521 0.05603 0.05695 Eigenvalues --- 0.05887 0.05995 0.06670 0.06886 0.07465 Eigenvalues --- 0.07747 0.08321 0.08425 0.09411 0.12622 Eigenvalues --- 0.14811 0.15145 0.15655 0.15987 0.16001 Eigenvalues --- 0.16001 0.16005 0.16014 0.16016 0.16021 Eigenvalues --- 0.16089 0.16104 0.16161 0.16662 0.17210 Eigenvalues --- 0.18415 0.19487 0.20879 0.21988 0.22435 Eigenvalues --- 0.22795 0.23221 0.23822 0.24117 0.24340 Eigenvalues --- 0.24532 0.24819 0.24944 0.25002 0.25105 Eigenvalues --- 0.25395 0.25798 0.26372 0.26961 0.27606 Eigenvalues --- 0.28617 0.29602 0.29934 0.31726 0.32190 Eigenvalues --- 0.32406 0.32865 0.34069 0.34571 0.34693 Eigenvalues --- 0.34790 0.34829 0.34988 0.35229 0.35447 Eigenvalues --- 0.35515 0.35553 0.35640 0.35652 0.35700 Eigenvalues --- 0.35716 0.35741 0.35834 0.36182 0.36274 Eigenvalues --- 0.36428 0.41154 0.42502 0.42900 0.43236 Eigenvalues --- 0.43345 0.45241 0.45625 0.46255 0.46509 Eigenvalues --- 0.47045 0.47361 0.47866 0.48086 0.48231 Eigenvalues --- 0.48990 0.49864 0.50110 0.51289 0.52969 Eigenvalues --- 0.53322 0.55357 0.55696 0.56556 0.61847 Eigenvalues --- 0.64557 0.66693 1.30499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.03516177D-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: 0.23264 0.76736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 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-3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000007 0.000004 NO Predicted change in Energy=-8.209692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742102 2.564957 2 9 0 -3.544093 -1.096308 1.742069 3 9 0 -7.012068 -1.095447 -1.396295 4 8 0 -0.865232 0.259259 -1.277712 5 7 0 -2.115862 2.041381 0.698007 6 7 0 1.541441 -1.027596 0.241456 7 7 0 -1.825192 2.732964 -0.428556 8 7 0 -3.466564 3.760629 0.715340 9 7 0 8.631455 0.989096 -1.646306 10 6 0 -1.554563 -0.222015 -0.147395 11 6 0 -0.891111 -1.573631 0.259088 12 6 0 -1.418859 0.803648 1.001171 13 6 0 -3.034124 -0.459187 -0.479890 14 6 0 -0.807400 -2.533728 -0.931442 15 6 0 0.474802 -1.398874 0.874059 16 6 0 -3.958746 -0.882444 0.470411 17 6 0 -3.520400 -0.262418 -1.771216 18 6 0 2.647326 -0.984044 1.066488 19 6 0 -5.295155 -1.103953 0.198072 20 6 0 -4.854920 -0.471507 -2.097402 21 6 0 -3.096824 2.668744 1.361317 22 6 0 2.403782 -1.338325 2.362189 23 6 0 -5.719130 -0.888635 -1.101619 24 6 0 3.943460 -0.568812 0.499213 25 6 0 -2.662882 3.751176 -0.373873 26 6 0 5.124085 -0.627899 1.248161 27 6 0 4.002218 -0.102788 -0.818196 28 6 0 6.330482 -0.227853 0.702090 29 6 0 5.204160 0.298896 -1.375143 30 6 0 6.375551 0.238905 -0.615454 31 6 0 7.623700 0.653843 -1.186131 32 1 0 -1.536251 -2.013696 1.023187 33 1 0 -0.361585 1.030398 1.145494 34 1 0 -1.833000 0.414640 1.929554 35 1 0 -0.149584 -2.126549 -1.698748 36 1 0 -1.795155 -2.698594 -1.365875 37 1 0 -0.410397 -3.497921 -0.606861 38 1 0 -1.056852 1.213255 -1.356948 39 1 0 -2.821394 0.056160 -2.533926 40 1 0 -5.975930 -1.431714 0.973062 41 1 0 -5.224424 -0.316792 -3.103693 42 1 0 -3.499203 2.303508 2.295318 43 1 0 3.089957 -1.379112 3.194270 44 1 0 -2.689057 4.508821 -1.144040 45 1 0 5.108148 -0.995848 2.267423 46 1 0 3.089259 -0.058997 -1.398347 47 1 0 7.239650 -0.278018 1.289800 48 1 0 5.240070 0.660302 -2.396343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623213 4.258279 6.295465 0.000000 5 N 5.099216 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302755 8.709153 3.123450 4.796136 7 N 5.967303 4.725416 6.518967 2.786002 1.353484 8 N 7.173825 4.964879 6.372682 4.795704 2.186438 9 N 9.345742 12.809136 15.783777 9.531819 11.050245 10 C 3.869025 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076587 6.358858 2.392051 3.842002 12 C 3.690743 2.945400 6.374825 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086970 6.386129 2.814964 5.029791 15 C 1.746878 4.122682 7.829419 3.029062 4.310208 16 C 5.222995 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229180 9.969032 4.402175 5.654815 19 C 6.521442 2.334567 2.343047 4.864206 4.500107 20 C 7.398974 4.104898 2.352476 4.138057 4.650952 21 C 5.973864 3.810596 6.091198 4.213086 1.340094 22 C 1.716314 5.985009 10.141174 5.146610 5.883799 23 C 7.483053 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130763 5.192945 6.600607 25 C 7.102606 5.362076 6.591701 4.030132 2.090827 26 C 4.703768 8.694864 12.429720 6.560411 7.735926 27 C 4.972218 8.030495 11.074026 4.902479 6.657870 28 C 6.076778 9.967096 13.534385 7.478983 8.745865 29 C 6.288668 9.391248 12.295563 6.070303 7.804929 30 C 6.760815 10.282998 13.476592 7.271034 8.779418 31 C 8.190625 11.677200 14.741435 8.498591 10.016701 32 H 2.769235 2.321599 6.056537 3.303139 4.109178 33 H 3.306483 3.873905 7.430264 2.592343 2.073600 34 H 3.422993 2.290404 6.337537 3.353696 2.059856 35 H 4.374088 4.941995 6.946102 2.526164 5.194451 36 H 4.778493 3.909657 5.457764 3.101842 5.179752 37 H 3.805947 4.594047 7.069452 3.843607 5.940973 38 H 5.231921 4.596124 6.387194 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333644 3.858013 40 H 6.916778 2.572489 2.607779 5.834775 5.199824 41 H 8.356737 5.187732 2.591753 4.761155 5.447665 42 H 5.871838 3.444830 6.125448 4.887055 2.129260 43 H 2.452044 6.797020 11.099760 6.190832 6.710563 44 H 8.040157 6.362247 7.082364 4.626337 3.132084 45 H 4.433535 8.668758 12.662242 7.058650 7.992130 46 H 4.901232 7.412125 10.154361 3.969111 5.991625 47 H 6.775763 10.824197 14.525658 8.518796 9.656885 48 H 7.110882 9.867809 12.417634 6.219878 8.098896 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944910 2.249154 0.000000 9 N 7.609139 10.670776 12.634114 0.000000 10 C 3.222639 2.980636 4.501279 10.366700 0.000000 11 C 2.493145 4.460059 5.940998 10.043772 1.559572 12 C 3.562863 2.435465 3.608121 10.394822 1.545835 13 C 4.666821 3.413793 4.407089 11.812865 1.534895 14 C 3.026743 5.387656 7.028654 10.100164 2.552841 15 C 1.294509 4.904984 6.494616 8.864853 2.558650 16 C 5.506863 4.293177 4.675506 12.903345 2.568647 17 C 5.500780 3.694425 4.729774 12.216770 2.550087 18 C 1.380420 6.004559 7.746927 6.860199 4.439603 19 C 6.837160 5.211069 5.222592 14.203276 3.858652 20 C 6.833221 4.715180 5.267829 13.572735 3.841501 21 C 6.035770 2.196546 1.321441 12.223728 3.607114 22 C 2.310345 6.499836 7.948107 7.763300 4.817951 23 C 7.385056 5.360200 5.476408 14.483158 4.324182 24 C 2.458987 6.711172 8.584826 5.385873 5.546767 25 C 6.394656 1.319648 1.353654 11.696590 4.131091 26 C 3.742800 7.899318 9.661383 4.826412 6.834958 27 C 2.834353 6.492458 8.547539 4.827816 5.598393 28 C 4.877160 8.749847 10.577820 3.505767 7.930674 29 C 4.217640 7.498834 9.567401 3.506602 6.889053 30 C 5.070201 8.573649 10.537589 2.591244 7.957275 31 C 6.469863 9.704547 11.673117 1.157465 9.278287 32 H 3.325009 4.972105 6.096205 10.932758 2.140262 33 H 2.945188 2.741990 4.156932 9.416508 2.159467 34 H 4.039378 3.306868 3.916439 11.073464 2.190109 35 H 2.798509 5.294895 7.175587 9.317544 2.829826 36 H 4.063080 5.511923 6.989036 11.063087 2.770564 37 H 3.260647 6.391977 7.985920 10.147357 3.500255 38 H 3.785160 1.939529 4.073107 9.695219 1.941838 39 H 5.283143 3.548278 4.969613 11.525016 2.716205 40 H 7.563691 6.044641 5.772673 15.036525 4.718822 41 H 7.581041 5.292650 5.856658 13.993380 4.713444 42 H 6.381434 3.225870 2.149558 12.822517 4.015811 43 H 3.352698 7.361571 8.691951 7.729669 5.837565 44 H 7.104127 2.100440 2.149791 11.865696 4.966003 45 H 4.102067 8.321271 9.927674 5.627696 7.128946 46 H 2.454156 5.734752 7.876296 5.645876 4.812124 47 H 5.842129 9.705159 11.457036 3.487609 8.911051 48 H 4.846322 7.621420 9.751927 3.488861 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823991 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442293 5.911483 4.281166 2.220129 19 C 4.429439 4.394267 2.446961 4.843552 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906916 2.534533 3.630142 6.128941 5.435021 22 C 3.915956 4.588354 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521384 24 C 4.943723 5.557884 7.046796 5.336510 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168894 6.702271 8.340922 6.600406 4.727598 27 C 5.221933 5.789628 7.053479 5.390243 4.121435 28 C 7.359264 7.823409 9.441739 7.676904 5.974098 29 C 6.582507 7.054504 8.321387 6.660292 5.505285 30 C 7.540191 7.980303 9.436508 7.705980 6.302365 31 C 8.919210 9.304548 10.739033 9.017146 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119111 35 H 2.165341 4.181708 3.547715 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779307 3.761194 39 H 3.766051 3.875920 2.128356 3.651253 4.959476 40 H 5.136661 5.075877 3.422148 5.617407 6.451575 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097115 2.872669 3.943420 6.407545 5.614297 43 H 4.949953 5.468413 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024070 7.292690 6.998828 45 H 6.352822 6.887916 8.610013 6.898661 4.855078 46 H 4.569962 5.179283 6.204799 4.639639 3.714093 47 H 8.297605 8.730583 10.426650 8.647378 6.869667 48 H 7.045080 7.476964 8.566699 6.994259 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827456 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761324 4.310903 6.813593 4.518744 4.991474 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807556 1.474511 9.258999 9.174059 25 C 4.884927 4.335532 7.259151 5.552321 5.060300 26 C 9.119622 9.163915 2.508820 10.482837 10.526052 27 C 8.102180 7.584425 2.482817 9.406183 8.956629 28 C 10.312632 10.156688 3.777598 11.669491 11.532984 29 C 9.421278 8.751565 3.760971 10.708810 10.114359 30 C 10.451517 9.975819 4.268980 11.775842 11.350080 31 C 11.800736 11.197001 5.702742 13.111166 12.562356 32 H 2.730160 3.848702 4.308640 3.954466 4.809364 33 H 4.129681 4.489619 3.621846 5.458312 5.741267 34 H 2.886229 4.123278 4.772266 4.158205 5.112106 35 H 4.556618 3.852615 4.095675 5.578578 5.003826 36 H 3.369194 3.012595 5.347122 4.151964 3.854505 37 H 4.537843 4.636413 4.297597 5.499078 5.579846 38 H 4.018978 2.901430 4.941873 5.074520 4.220427 39 H 3.346727 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700237 4.808442 7.077983 4.385735 5.369791 43 H 7.572998 8.342654 2.208949 8.908592 9.588880 44 H 5.769255 4.883565 7.970884 6.332160 5.513939 45 H 9.243953 9.555122 2.738252 10.607667 10.889873 46 H 7.337895 6.623293 2.669538 8.598773 7.985538 47 H 11.244589 11.186989 4.651642 12.609336 12.561416 48 H 9.757897 8.831083 4.627893 10.992477 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059396 8.842052 0.000000 24 C 7.796832 2.536422 9.799521 0.000000 25 C 2.090657 7.685059 5.603402 7.941558 0.000000 26 C 8.857990 3.024204 11.097962 1.399388 9.079876 27 C 7.926415 3.767811 9.757176 1.398642 7.711940 28 C 9.884278 4.405457 12.201769 2.419770 9.892976 29 C 9.055977 4.948764 10.991056 2.419813 8.649343 30 C 9.976854 5.208547 12.156851 2.794630 9.699881 31 C 11.201739 6.618675 13.431958 4.228409 10.773440 32 H 4.947218 4.215793 4.824629 5.691175 6.037783 33 H 3.195667 3.839069 6.118455 4.637733 3.873897 34 H 2.645965 4.605473 5.097896 6.031629 4.138473 35 H 6.406642 4.861294 5.736623 4.900060 6.528370 36 H 6.159565 5.777530 4.329361 6.398924 6.583051 37 H 7.008450 4.625874 5.935976 5.362755 7.594563 38 H 3.697147 5.684939 5.120544 5.623542 3.160192 39 H 4.698337 7.295135 3.367642 7.440012 4.283001 40 H 5.025311 8.494584 2.159903 9.968120 6.297052 41 H 5.777233 9.439751 2.140102 9.853656 5.528271 42 H 1.080585 6.936328 5.163045 8.177375 3.149564 43 H 7.617159 1.079287 9.813015 2.940814 8.493919 44 H 3.135119 8.509980 6.189966 8.513103 1.080679 45 H 9.031712 2.727612 11.339836 2.159959 9.481539 46 H 7.302324 4.030904 8.852349 2.142500 6.975249 47 H 10.748544 5.065559 13.191729 3.402125 10.819535 48 H 9.362566 5.889199 11.143590 3.402376 8.723563 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452586 2.452731 1.433779 32 H 6.806697 6.141408 8.073279 7.518857 8.387846 33 H 5.731759 4.917618 6.823750 6.153554 7.008309 34 H 7.067688 6.470520 8.280212 7.775349 8.595828 35 H 6.224291 4.701961 7.166612 5.886432 7.024691 36 H 7.680940 6.375554 8.741111 7.614161 8.715071 37 H 6.504507 5.571603 7.605665 6.821241 7.746807 38 H 6.955604 5.255132 7.803149 6.327453 7.532582 39 H 8.826254 7.037803 9.711298 8.112411 9.396687 40 H 11.132480 10.224386 12.368123 11.554371 12.564769 41 H 11.230630 9.507902 12.165843 10.588782 11.876849 42 H 9.167921 8.470865 10.274672 9.656049 10.499807 43 H 2.913647 4.308261 4.247042 5.307081 5.284610 44 H 9.651617 8.133036 10.353568 8.948729 10.033878 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327248 3.265166 0.000000 34 H 9.959613 2.608903 1.777350 0.000000 35 H 8.271475 3.056879 4.254524 4.738788 0.000000 36 H 9.999299 2.498746 4.718843 4.533598 1.773681 37 H 9.061976 2.475384 4.855801 4.874970 1.772259 38 H 8.700236 4.038326 2.603661 3.470056 3.477680 39 H 10.548639 4.311490 4.531879 4.585639 3.549692 40 H 13.927009 4.477942 6.132910 4.635489 6.447299 41 H 13.026644 5.789062 6.596795 6.113127 5.568042 42 H 11.771188 4.910168 3.575969 2.545160 6.840900 43 H 6.623870 5.149573 4.681492 5.390043 5.915650 44 H 11.009795 6.969151 4.770589 5.190582 7.126343 45 H 4.580013 6.836093 5.939897 7.091062 6.682270 46 H 4.595033 5.574946 4.423374 5.960528 3.854234 47 H 2.673218 8.949866 7.714373 9.121515 8.182252 48 H 2.673265 8.047482 6.637780 8.294701 6.107499 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163255 4.707227 2.416144 0.000000 40 H 4.955248 6.143332 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770829 2.497654 4.292754 42 H 6.428774 7.184702 4.526895 5.369505 4.672731 43 H 6.811775 5.584839 6.680568 8.355616 9.334176 44 H 7.266025 8.341989 3.683773 4.666421 7.111653 45 H 7.984722 6.706431 7.484880 9.329379 11.167906 46 H 5.552120 4.969934 4.337117 6.019853 9.470247 47 H 9.723142 8.514007 8.835220 10.768340 13.269622 48 H 7.863742 7.240223 6.406039 8.085241 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244331 0.000000 43 H 10.484359 7.601766 0.000000 44 H 5.792656 4.165204 9.321250 0.000000 45 H 11.664992 9.218081 2.253671 10.135870 0.000000 46 H 8.490700 7.914065 4.778581 7.370114 4.288527 47 H 13.215801 11.090460 4.696740 11.287897 2.452412 48 H 10.533788 10.054189 6.327491 8.902271 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996331450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2622 2187. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000002923 -0.000002080 2 9 0.000000424 -0.000002142 -0.000000415 3 9 -0.000000207 0.000001309 0.000000384 4 8 -0.000000281 0.000001372 0.000000589 5 7 0.000000079 -0.000000846 0.000002718 6 7 0.000000155 -0.000000274 -0.000001380 7 7 -0.000000277 0.000000489 0.000003444 8 7 0.000000085 -0.000000941 0.000005178 9 7 -0.000000453 0.000002153 -0.000000613 10 6 0.000000044 0.000000077 0.000000178 11 6 0.000000136 -0.000000367 -0.000001535 12 6 0.000000232 -0.000001288 0.000001364 13 6 0.000000003 0.000000473 0.000000147 14 6 -0.000000095 0.000000982 -0.000002650 15 6 0.000000260 -0.000000991 -0.000001531 16 6 0.000000091 -0.000000783 0.000000189 17 6 -0.000000433 0.000001896 0.000000471 18 6 0.000000217 -0.000001147 -0.000001671 19 6 0.000000050 -0.000000459 -0.000000033 20 6 -0.000000467 0.000002179 0.000000656 21 6 0.000000084 -0.000001633 0.000004022 22 6 0.000000586 -0.000002589 -0.000001946 23 6 -0.000000217 0.000001041 0.000000199 24 6 0.000000187 -0.000000456 -0.000001346 25 6 -0.000000131 0.000000133 0.000004993 26 6 0.000000235 -0.000001260 -0.000001737 27 6 -0.000000211 0.000001059 -0.000000865 28 6 0.000000104 -0.000000668 -0.000001362 29 6 -0.000000417 0.000001758 -0.000000746 30 6 -0.000000173 0.000000922 -0.000001037 31 6 -0.000000050 0.000001705 -0.000000881 32 1 0.000000281 -0.000001249 -0.000001866 33 1 0.000000206 -0.000001328 0.000001366 34 1 0.000000370 -0.000002338 0.000000998 35 1 -0.000000288 0.000001920 -0.000002290 36 1 -0.000000199 0.000001466 -0.000002602 37 1 -0.000000003 0.000000664 -0.000003808 38 1 -0.000000359 0.000001547 0.000001723 39 1 -0.000000547 0.000002770 0.000000780 40 1 0.000000265 -0.000001372 -0.000000245 41 1 -0.000000646 0.000003327 0.000000887 42 1 0.000000403 -0.000002788 0.000003525 43 1 0.000000748 -0.000003557 -0.000002140 44 1 -0.000000421 0.000001173 0.000005836 45 1 0.000000532 -0.000002409 -0.000002167 46 1 -0.000000288 0.000001694 -0.000000629 47 1 0.000000325 -0.000001220 -0.000001775 48 1 -0.000000531 0.000002919 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001590 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 0.000000042 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= -7.28D-12 DEPred=-8.21D-12 R= 8.86D-01 Trust test= 8.86D-01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00133 0.00289 0.00309 0.00353 0.00534 Eigenvalues --- 0.00734 0.00986 0.01252 0.01541 0.01591 Eigenvalues --- 0.01850 0.01951 0.02058 0.02120 0.02147 Eigenvalues --- 0.02174 0.02186 0.02201 0.02218 0.02224 Eigenvalues --- 0.02234 0.02240 0.02265 0.02272 0.02298 Eigenvalues --- 0.02305 0.02307 0.02321 0.02372 0.02513 Eigenvalues --- 0.02538 0.02979 0.03063 0.03468 0.03921 Eigenvalues --- 0.04919 0.05161 0.05521 0.05588 0.05690 Eigenvalues --- 0.05850 0.05936 0.06674 0.06814 0.07424 Eigenvalues --- 0.07758 0.08177 0.08528 0.09414 0.12539 Eigenvalues --- 0.14356 0.14907 0.15632 0.15969 0.16001 Eigenvalues --- 0.16001 0.16005 0.16012 0.16014 0.16018 Eigenvalues --- 0.16069 0.16112 0.16147 0.16658 0.17166 Eigenvalues --- 0.18094 0.19341 0.20753 0.21970 0.22429 Eigenvalues --- 0.22762 0.23105 0.23851 0.23968 0.24349 Eigenvalues --- 0.24552 0.24758 0.24905 0.25005 0.25172 Eigenvalues --- 0.25325 0.25893 0.26277 0.26946 0.27613 Eigenvalues --- 0.28289 0.29628 0.30293 0.31761 0.32185 Eigenvalues --- 0.32519 0.32558 0.34186 0.34576 0.34693 Eigenvalues --- 0.34820 0.34840 0.34997 0.35153 0.35396 Eigenvalues --- 0.35516 0.35548 0.35631 0.35646 0.35707 Eigenvalues --- 0.35713 0.35754 0.35829 0.36154 0.36259 Eigenvalues --- 0.36592 0.40860 0.42330 0.42573 0.42907 Eigenvalues --- 0.43347 0.44908 0.45759 0.46367 0.46748 Eigenvalues --- 0.47119 0.47471 0.47887 0.48064 0.48197 Eigenvalues --- 0.48871 0.49977 0.50084 0.51493 0.52651 Eigenvalues --- 0.53039 0.55427 0.55722 0.56635 0.61824 Eigenvalues --- 0.64489 0.66835 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.19289342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91005 0.08995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 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1.92802 A55 2.14382 0.00000 -0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 0.00000 0.00000 2.24992 A60 2.06842 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D2 3.12129 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 -0.00000 -0.00001 -0.00001 -2.81384 D6 -0.73247 -0.00000 -0.00000 -0.00001 -0.00001 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0.00000 1.06141 D62 -1.02768 -0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94440 -0.00000 -0.00000 -0.00001 -0.00001 1.94439 D64 -1.22740 -0.00000 -0.00000 -0.00001 -0.00001 -1.22740 D65 -2.15641 -0.00000 -0.00000 -0.00001 -0.00001 -2.15642 D66 0.95497 -0.00000 -0.00000 -0.00001 -0.00001 0.95497 D67 -0.09380 -0.00000 -0.00000 -0.00001 -0.00001 -0.09381 D68 3.01759 0.00000 -0.00000 -0.00001 -0.00001 3.01758 D69 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 -0.00000 -0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03205 0.00000 0.00000 -0.00001 -0.00001 -3.03206 D90 0.11023 0.00000 0.00000 -0.00001 -0.00001 0.11022 D91 0.11475 0.00000 0.00000 -0.00001 -0.00001 0.11474 D92 -3.02615 -0.00000 0.00000 -0.00001 -0.00001 -3.02616 D93 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 0.00000 0.00000 -0.00399 D108 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 0.00000 0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.774549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742091 2.564953 2 9 0 -3.544089 -1.096317 1.742066 3 9 0 -7.012070 -1.095452 -1.396291 4 8 0 -0.865236 0.259263 -1.277716 5 7 0 -2.115866 2.041380 0.698008 6 7 0 1.541442 -1.027596 0.241451 7 7 0 -1.825213 2.732959 -0.428562 8 7 0 -3.466557 3.760637 0.715362 9 7 0 8.631464 0.989080 -1.646301 10 6 0 -1.554564 -0.222014 -0.147399 11 6 0 -0.891109 -1.573630 0.259080 12 6 0 -1.418860 0.803647 1.001169 13 6 0 -3.034125 -0.459188 -0.479892 14 6 0 -0.807396 -2.533722 -0.931453 15 6 0 0.474802 -1.398872 0.874053 16 6 0 -3.958745 -0.882449 0.470409 17 6 0 -3.520405 -0.262415 -1.771217 18 6 0 2.647325 -0.984040 1.066487 19 6 0 -5.295154 -1.103960 0.198073 20 6 0 -4.854924 -0.471506 -2.097401 21 6 0 -3.096811 2.668751 1.361335 22 6 0 2.403777 -1.338314 2.362188 23 6 0 -5.719132 -0.888639 -1.101617 24 6 0 3.943461 -0.568812 0.499214 25 6 0 -2.662895 3.751176 -0.373866 26 6 0 5.124082 -0.627885 1.248168 27 6 0 4.002225 -0.102804 -0.818202 28 6 0 6.330481 -0.227843 0.702099 29 6 0 5.204169 0.298876 -1.375148 30 6 0 6.375556 0.238897 -0.615451 31 6 0 7.623708 0.653831 -1.186127 32 1 0 -1.536249 -2.013699 1.023176 33 1 0 -0.361586 1.030399 1.145489 34 1 0 -1.832999 0.414637 1.929552 35 1 0 -0.149580 -2.126540 -1.698758 36 1 0 -1.795150 -2.698589 -1.365888 37 1 0 -0.410391 -3.497916 -0.606876 38 1 0 -1.056865 1.213258 -1.356954 39 1 0 -2.821401 0.056166 -2.533927 40 1 0 -5.975926 -1.431724 0.973063 41 1 0 -5.224431 -0.316789 -3.103690 42 1 0 -3.499177 2.303520 2.295344 43 1 0 3.089950 -1.379096 3.194272 44 1 0 -2.689081 4.508819 -1.144034 45 1 0 5.108140 -0.995820 2.267435 46 1 0 3.089270 -0.059023 -1.398358 47 1 0 7.239645 -0.277997 1.289814 48 1 0 5.240084 0.660267 -2.396351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736610 4.677198 0.000000 4 O 4.623210 4.258279 6.295466 0.000000 5 N 5.099205 3.602086 6.180504 2.939984 0.000000 6 N 2.557090 5.302754 8.709155 3.123456 4.796141 7 N 5.967298 4.725411 6.518951 2.785999 1.353484 8 N 7.173808 4.964890 6.372703 4.795712 2.186438 9 N 9.345742 12.809137 15.783787 9.531830 11.050259 10 C 3.869020 2.879704 5.666303 1.408694 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842003 12 C 3.690732 2.945402 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086971 6.386131 2.814962 5.029791 15 C 1.746878 4.122677 7.829418 3.029063 4.310207 16 C 5.222986 1.354544 3.585071 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229175 9.969033 4.402178 5.654815 19 C 6.521433 2.334567 2.343047 4.864207 4.500108 20 C 7.398969 4.104898 2.352476 4.138058 4.650952 21 C 5.973846 3.810610 6.091222 4.213093 1.340094 22 C 1.716314 5.984999 10.141170 5.146610 5.883791 23 C 7.483046 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608308 11.130766 5.192952 6.600611 25 C 7.102597 5.362076 6.591698 4.030135 2.090827 26 C 4.703768 8.694857 12.429721 6.560415 7.735922 27 C 4.972218 8.030497 11.074034 4.902491 6.657887 28 C 6.076777 9.967091 13.534388 7.478989 8.745866 29 C 6.288668 9.391251 12.295572 6.070316 7.804948 30 C 6.760816 10.282998 13.476600 7.271043 8.779429 31 C 8.190626 11.677201 14.741443 8.498602 10.016714 32 H 2.769235 2.321597 6.056535 3.303138 4.109180 33 H 3.306474 3.873906 7.430264 2.592342 2.073601 34 H 3.422979 2.290406 6.337538 3.353696 2.059856 35 H 4.374093 4.941996 6.946107 2.526162 5.194451 36 H 4.778497 3.909660 5.457767 3.101839 5.179752 37 H 3.805956 4.594047 7.069454 3.843606 5.940974 38 H 5.231921 4.596123 6.387186 0.976272 2.455635 39 H 6.478654 4.487161 4.492454 2.333645 3.858013 40 H 6.916768 2.572489 2.607779 5.834775 5.199825 41 H 8.356733 5.187732 2.591753 4.761155 5.447665 42 H 5.871814 3.444855 6.125488 4.887064 2.129260 43 H 2.452043 6.797009 11.099754 6.190832 6.710552 44 H 8.040150 6.362245 7.082354 4.626339 3.132084 45 H 4.433534 8.668747 12.662240 7.058651 7.992118 46 H 4.901232 7.412131 10.154371 3.969127 5.991651 47 H 6.775762 10.824191 14.525660 8.518800 9.656880 48 H 7.110883 9.867815 12.417647 6.219894 8.098922 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944914 2.249154 0.000000 9 N 7.609139 10.670806 12.634124 0.000000 10 C 3.222643 2.980631 4.501286 10.366708 0.000000 11 C 2.493145 4.460057 5.941004 10.043772 1.559572 12 C 3.562866 2.435466 3.608121 10.394830 1.545835 13 C 4.666824 3.413781 4.407102 11.812873 1.534895 14 C 3.026741 5.387651 7.028662 10.100160 2.552841 15 C 1.294509 4.904987 6.494615 8.864854 2.558650 16 C 5.506864 4.293167 4.675521 12.903350 2.568647 17 C 5.500784 3.694410 4.729791 12.216782 2.550087 18 C 1.380420 6.004569 7.746922 6.860199 4.439604 19 C 6.837161 5.211056 5.222610 14.203282 3.858651 20 C 6.833226 4.715164 5.267849 13.572748 3.841501 21 C 6.035770 2.196546 1.321441 12.223732 3.607122 22 C 2.310345 6.499838 7.948091 7.763301 4.817948 23 C 7.385058 5.360185 5.476429 14.483167 4.324182 24 C 2.458987 6.711189 8.584825 5.385873 5.546770 25 C 6.394665 1.319648 1.353654 11.696616 4.131092 26 C 3.742800 7.899328 9.661371 4.826413 6.834958 27 C 2.834352 6.492488 8.547555 4.827817 5.598401 28 C 4.877160 8.749862 10.577812 3.505768 7.930676 29 C 4.217640 7.498867 9.567419 3.506602 6.889062 30 C 5.070201 8.573674 10.537595 2.591244 7.957281 31 C 6.469863 9.704575 11.673126 1.157465 9.278294 32 H 3.325008 4.972102 6.096211 10.932758 2.140262 33 H 2.945191 2.741997 4.156928 9.416515 2.159467 34 H 4.039378 3.306868 3.916438 11.073468 2.190109 35 H 2.798507 5.294891 7.175595 9.317541 2.829826 36 H 4.063078 5.511914 6.989048 11.063084 2.770563 37 H 3.260643 6.391973 7.985928 10.147348 3.500255 38 H 3.785172 1.939526 4.073113 9.695242 1.941837 39 H 5.283150 3.548264 4.969629 11.525031 2.716206 40 H 7.563690 6.044630 5.772690 15.036529 4.718822 41 H 7.581046 5.292632 5.856678 13.993395 4.713444 42 H 6.381430 3.225870 2.149558 12.822510 4.015823 43 H 3.352698 7.361573 8.691929 7.729670 5.837562 44 H 7.104139 2.100440 2.149791 11.865731 4.966003 45 H 4.102067 8.321272 9.927651 5.627697 7.128944 46 H 2.454155 5.734789 7.876324 5.645876 4.812137 47 H 5.842130 9.705170 11.457021 3.487609 8.911052 48 H 4.846322 7.621461 9.751956 3.488861 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823993 4.481736 17 C 3.571356 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442292 5.911484 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843555 5.816899 20 C 4.741256 4.799343 2.435528 4.689846 6.172158 21 C 4.906922 2.534532 3.630159 6.128950 5.435018 22 C 3.915956 4.588346 6.198473 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182703 6.521383 24 C 4.943723 5.557885 7.046799 5.336509 3.586237 25 C 5.647425 3.482280 4.228028 6.576757 6.158363 26 C 6.168894 6.702267 8.340923 6.600409 4.727598 27 C 5.221933 5.789639 7.053487 5.390236 4.121435 28 C 7.359264 7.823407 9.441741 7.676904 5.974098 29 C 6.582507 7.054515 8.321396 6.660285 5.505285 30 C 7.540191 7.980308 9.436514 7.705977 6.302365 31 C 8.919210 9.304555 10.739040 9.017143 7.717823 32 H 1.092570 2.819877 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149144 2.583521 34 H 2.762397 1.088455 2.830494 4.234387 3.119108 35 H 2.165341 4.181706 3.547717 1.089622 2.745671 36 H 2.173325 4.243844 2.708314 1.091592 3.443731 37 H 2.164220 4.701730 4.016712 1.092077 2.717113 38 H 3.225800 2.420654 2.734203 3.779305 3.761199 39 H 3.766052 3.875920 2.128356 3.651254 4.959478 40 H 5.136660 5.075877 3.422148 5.617409 6.451572 41 H 5.627214 5.708556 3.420823 5.398481 7.033818 42 H 5.097125 2.872669 3.943446 6.407560 5.614292 43 H 4.949953 5.468404 7.200695 5.791725 3.496113 44 H 6.495969 4.465832 5.024066 7.292689 6.998831 45 H 6.352822 6.887905 8.610010 6.898667 4.855078 46 H 4.569962 5.179301 6.204811 4.639627 3.714093 47 H 8.297605 8.730577 10.426651 8.647381 6.869667 48 H 7.045079 7.476980 8.566711 6.994248 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827459 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761343 4.310922 6.813584 4.518765 4.991496 22 C 6.653444 7.303322 1.365162 8.000741 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807562 1.474510 9.259000 9.174064 25 C 4.884927 4.335531 7.259155 5.552319 5.060298 26 C 9.119619 9.163918 2.508820 10.482835 10.526056 27 C 8.102185 7.584436 2.482817 9.406188 8.956639 28 C 10.312631 10.156694 3.777598 11.669491 11.532990 29 C 9.421284 8.751577 3.760971 10.708817 10.114371 30 C 10.451521 9.975828 4.268981 11.775847 11.350090 31 C 11.800741 11.197012 5.702743 13.111172 12.562367 32 H 2.730158 3.848701 4.308639 3.954464 4.809362 33 H 4.129682 4.489619 3.621844 5.458313 5.741267 34 H 2.886230 4.123279 4.772262 4.158206 5.112106 35 H 4.556620 3.852619 4.095676 5.578581 5.003831 36 H 3.369198 3.012596 5.347122 4.151968 3.854507 37 H 4.537844 4.636414 4.297597 5.499080 5.579847 38 H 4.018974 2.901422 4.941884 5.074514 4.220420 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635370 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700269 4.808471 7.077968 4.385773 5.369826 43 H 7.572990 8.342652 2.208949 8.908585 9.588876 44 H 5.769250 4.883558 7.970893 6.332153 5.513931 45 H 9.243947 9.555123 2.738252 10.607662 10.889874 46 H 7.337904 6.623306 2.669538 8.598782 7.985551 47 H 11.244587 11.186994 4.651642 12.609334 12.561421 48 H 9.757907 8.831098 4.627893 10.992487 10.162651 21 22 23 24 25 21 C 0.000000 22 C 6.878572 0.000000 23 C 5.059419 8.842048 0.000000 24 C 7.796827 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603400 7.941568 0.000000 26 C 8.857974 3.024204 11.097963 1.399388 9.079878 27 C 7.926425 3.767811 9.757184 1.398642 7.711967 28 C 9.884265 4.405457 12.201771 2.419770 9.892983 29 C 9.055988 4.948764 10.991066 2.419813 8.649373 30 C 9.976854 5.208547 12.156857 2.794630 9.699901 31 C 11.201741 6.618675 13.431967 4.228409 10.773464 32 H 4.947226 4.215792 4.824626 5.691174 6.037785 33 H 3.195660 3.839061 6.118455 4.637734 3.873899 34 H 2.645964 4.605462 5.097897 6.031627 4.138473 35 H 6.406649 4.861297 5.736627 4.900059 6.528372 36 H 6.159578 5.777533 4.329364 6.398923 6.583051 37 H 7.008459 4.625880 5.935978 5.362752 7.594564 38 H 3.697153 5.684944 5.120537 5.623557 3.160194 39 H 4.698353 7.295136 3.367642 7.440020 4.283001 40 H 5.025332 8.494576 2.159903 9.968119 6.297051 41 H 5.777254 9.439750 2.140102 9.853663 5.528268 42 H 1.080585 6.936302 5.163083 8.177361 3.149565 43 H 7.617135 1.079287 9.813009 2.940814 8.493912 44 H 3.135119 8.509980 6.189957 8.513120 1.080679 45 H 9.031685 2.727611 11.339834 2.159959 9.481531 46 H 7.302346 4.030905 8.852359 2.142500 6.975286 47 H 10.748525 5.065558 13.191730 3.402125 10.819537 48 H 9.362587 5.889199 11.143602 3.402376 8.723603 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518856 8.387846 33 H 5.731754 4.917629 6.823748 6.153565 7.008314 34 H 7.067680 6.470528 8.280207 7.775357 8.595830 35 H 6.224294 4.701953 7.166613 5.886424 7.024688 36 H 7.680942 6.375548 8.741112 7.614155 8.715069 37 H 6.504510 5.571590 7.605665 6.821228 7.746801 38 H 6.955615 5.255156 7.803163 6.327478 7.532602 39 H 8.826260 7.037816 9.711306 8.112426 9.396700 40 H 11.132476 10.224390 12.368121 11.554376 12.564771 41 H 11.230635 9.507913 12.165851 10.588796 11.876860 42 H 9.167895 8.470867 10.274648 9.656052 10.499797 43 H 2.913646 4.308262 4.247041 5.307081 5.284610 44 H 9.651625 8.133069 10.353582 8.948767 10.033906 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327254 3.265169 0.000000 34 H 9.959617 2.608906 1.777350 0.000000 35 H 8.271472 3.056879 4.254521 4.738787 0.000000 36 H 9.999296 2.498746 4.718842 4.533600 1.773681 37 H 9.061969 2.475384 4.855801 4.874971 1.772259 38 H 8.700258 4.038326 2.603666 3.470058 3.477678 39 H 10.548653 4.311489 4.531879 4.585639 3.549696 40 H 13.927013 4.477939 6.132911 4.635490 6.447303 41 H 13.026658 5.789060 6.596795 6.113127 5.568047 42 H 11.771180 4.910181 3.575958 2.545159 6.840912 43 H 6.623870 5.149573 4.681483 5.390030 5.915654 44 H 11.009828 6.969151 4.770593 5.190582 7.126344 45 H 4.580013 6.836093 5.939885 7.091048 6.682277 46 H 4.595033 5.574945 4.423393 5.960542 3.854219 47 H 2.673218 8.949865 7.714367 9.121506 8.182256 48 H 2.673265 8.047482 6.637797 8.294714 6.107488 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980915 4.814115 0.000000 39 H 3.163255 4.707228 2.416136 0.000000 40 H 4.955252 6.143333 6.051617 4.946092 0.000000 41 H 4.522487 6.287179 4.770821 2.497654 4.292754 42 H 6.428796 7.184715 4.526902 5.369529 4.672769 43 H 6.811778 5.584847 6.680572 8.355616 9.334166 44 H 7.266021 8.341989 3.683774 4.666416 7.111646 45 H 7.984728 6.706440 7.484886 9.329383 11.167898 46 H 5.552109 4.969915 4.337148 6.019868 9.470255 47 H 9.723145 8.514010 8.835232 10.768348 13.269618 48 H 7.863733 7.240206 6.406069 8.085259 11.896566 41 42 43 44 45 41 H 0.000000 42 H 6.244365 0.000000 43 H 10.484357 7.601731 0.000000 44 H 5.792647 4.165204 9.321247 0.000000 45 H 11.664994 9.218043 2.253668 10.135868 0.000000 46 H 8.490713 7.914081 4.778582 7.370156 4.288527 47 H 13.215808 11.090429 4.696739 11.287906 2.452412 48 H 10.533804 10.054201 6.327492 8.902320 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992891202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2308 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000002949 -0.000002027 2 9 0.000000403 -0.000002118 -0.000000421 3 9 -0.000000228 0.000001309 0.000000368 4 8 -0.000000349 0.000001433 0.000000568 5 7 0.000000001 -0.000001011 0.000002889 6 7 0.000000114 -0.000000205 -0.000001479 7 7 0.000000048 0.000000390 0.000003817 8 7 -0.000000186 -0.000000986 0.000005106 9 7 -0.000000396 0.000002205 -0.000000649 10 6 -0.000000022 0.000000202 0.000000091 11 6 0.000000098 -0.000000410 -0.000001389 12 6 0.000000108 -0.000001071 0.000001324 13 6 -0.000000182 0.000000332 0.000000320 14 6 -0.000000094 0.000000981 -0.000002655 15 6 0.000000182 -0.000001006 -0.000001602 16 6 0.000000095 -0.000000693 -0.000000173 17 6 -0.000000366 0.000001852 0.000000588 18 6 0.000000219 -0.000001149 -0.000001554 19 6 0.000000274 -0.000000440 0.000000110 20 6 -0.000000376 0.000002213 0.000000589 21 6 0.000000318 -0.000001783 0.000003792 22 6 0.000000580 -0.000002670 -0.000001940 23 6 -0.000000331 0.000001004 0.000000280 24 6 0.000000136 -0.000000427 -0.000001399 25 6 -0.000000260 0.000000357 0.000004971 26 6 0.000000330 -0.000001313 -0.000001669 27 6 -0.000000164 0.000001108 -0.000000951 28 6 0.000000218 -0.000000660 -0.000001379 29 6 -0.000000428 0.000001788 -0.000000746 30 6 -0.000000214 0.000000920 -0.000001015 31 6 -0.000000189 0.000001625 -0.000000807 32 1 0.000000320 -0.000001220 -0.000001904 33 1 0.000000199 -0.000001362 0.000001365 34 1 0.000000423 -0.000002286 0.000000929 35 1 -0.000000283 0.000001916 -0.000002307 36 1 -0.000000165 0.000001480 -0.000002581 37 1 -0.000000012 0.000000669 -0.000003794 38 1 -0.000000260 0.000001459 0.000001723 39 1 -0.000000550 0.000002754 0.000000789 40 1 0.000000234 -0.000001361 -0.000000253 41 1 -0.000000685 0.000003324 0.000000839 42 1 0.000000381 -0.000002801 0.000003444 43 1 0.000000739 -0.000003576 -0.000002162 44 1 -0.000000389 0.000001182 0.000005830 45 1 0.000000545 -0.000002433 -0.000002190 46 1 -0.000000276 0.000001722 -0.000000609 47 1 0.000000305 -0.000001248 -0.000001800 48 1 -0.000000541 0.000002954 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000083 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= -8.64D-12 DEPred=-6.77D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00146 0.00198 0.00324 0.00389 0.00573 Eigenvalues --- 0.00745 0.01040 0.01297 0.01543 0.01602 Eigenvalues --- 0.01848 0.01943 0.02061 0.02120 0.02146 Eigenvalues --- 0.02174 0.02186 0.02204 0.02217 0.02224 Eigenvalues --- 0.02234 0.02241 0.02265 0.02273 0.02298 Eigenvalues --- 0.02306 0.02308 0.02319 0.02374 0.02524 Eigenvalues --- 0.02536 0.02952 0.03167 0.03462 0.03925 Eigenvalues --- 0.04944 0.05163 0.05514 0.05595 0.05691 Eigenvalues --- 0.05895 0.05950 0.06675 0.06898 0.07440 Eigenvalues --- 0.07754 0.08258 0.08421 0.09406 0.12471 Eigenvalues --- 0.14679 0.14908 0.15672 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16013 0.16014 0.16017 Eigenvalues --- 0.16095 0.16112 0.16159 0.16656 0.17362 Eigenvalues --- 0.18101 0.19458 0.21282 0.21965 0.22440 Eigenvalues --- 0.22776 0.23195 0.23792 0.24087 0.24260 Eigenvalues --- 0.24384 0.24713 0.24911 0.25006 0.25078 Eigenvalues --- 0.25447 0.25816 0.26355 0.27011 0.27621 Eigenvalues --- 0.28541 0.29600 0.30260 0.31722 0.32240 Eigenvalues --- 0.32518 0.32829 0.34171 0.34575 0.34689 Eigenvalues --- 0.34811 0.34863 0.35039 0.35200 0.35485 Eigenvalues --- 0.35516 0.35555 0.35636 0.35666 0.35706 Eigenvalues --- 0.35730 0.35787 0.35829 0.36203 0.36271 Eigenvalues --- 0.36604 0.40857 0.42352 0.42895 0.42946 Eigenvalues --- 0.43344 0.45046 0.45848 0.46302 0.46716 Eigenvalues --- 0.47107 0.47360 0.47937 0.48037 0.48202 Eigenvalues --- 0.48973 0.49920 0.50353 0.51522 0.52834 Eigenvalues --- 0.53061 0.55290 0.55752 0.56573 0.61876 Eigenvalues --- 0.64459 0.66787 1.30258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.28921807D-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= 1.46158001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74480 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04579 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79614 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 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-0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000054 0.000004 NO Predicted change in Energy=-5.511444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742060 2.564979 2 9 0 -3.544102 -1.096304 1.742071 3 9 0 -7.012054 -1.095468 -1.396319 4 8 0 -0.865226 0.259264 -1.277696 5 7 0 -2.115874 2.041389 0.698006 6 7 0 1.541444 -1.027591 0.241465 7 7 0 -1.825189 2.732975 -0.428550 8 7 0 -3.466606 3.760614 0.715304 9 7 0 8.631460 0.989069 -1.646326 10 6 0 -1.554562 -0.222009 -0.147382 11 6 0 -0.891108 -1.573621 0.259108 12 6 0 -1.418867 0.803660 1.001181 13 6 0 -3.034119 -0.459187 -0.479885 14 6 0 -0.807397 -2.533724 -0.931416 15 6 0 0.474805 -1.398857 0.874075 16 6 0 -3.958746 -0.882445 0.470409 17 6 0 -3.520387 -0.262423 -1.771216 18 6 0 2.647331 -0.984033 1.066496 19 6 0 -5.295153 -1.103961 0.198061 20 6 0 -4.854903 -0.471520 -2.097411 21 6 0 -3.096864 2.668734 1.361290 22 6 0 2.403787 -1.338294 2.362201 23 6 0 -5.719119 -0.888649 -1.101633 24 6 0 3.943464 -0.568812 0.499213 25 6 0 -2.662896 3.751175 -0.373888 26 6 0 5.124104 -0.627976 1.248130 27 6 0 4.002206 -0.102720 -0.818173 28 6 0 6.330501 -0.227937 0.702053 29 6 0 5.204148 0.298959 -1.375126 30 6 0 6.375554 0.238891 -0.615466 31 6 0 7.623704 0.653823 -1.186150 32 1 0 -1.536247 -2.013684 1.023209 33 1 0 -0.361595 1.030416 1.145506 34 1 0 -1.833010 0.414656 1.929565 35 1 0 -0.149594 -2.126542 -1.698733 36 1 0 -1.795154 -2.698608 -1.365838 37 1 0 -0.410376 -3.497910 -0.606835 38 1 0 -1.056847 1.213260 -1.356935 39 1 0 -2.821379 0.056156 -2.533923 40 1 0 -5.975930 -1.431722 0.973048 41 1 0 -5.224399 -0.316810 -3.103705 42 1 0 -3.499261 2.303490 2.295280 43 1 0 3.089962 -1.379065 3.194284 44 1 0 -2.689064 4.508821 -1.144054 45 1 0 5.108179 -0.995985 2.267370 46 1 0 3.089236 -0.058871 -1.398301 47 1 0 7.239681 -0.278163 1.289739 48 1 0 5.240046 0.660418 -2.396306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417740 0.000000 3 F 8.736625 4.677199 0.000000 4 O 4.623202 4.258278 6.295463 0.000000 5 N 5.099208 3.602086 6.180506 2.939980 0.000000 6 N 2.557091 5.302764 8.709148 3.123445 4.796148 7 N 5.967289 4.725425 6.518982 2.786005 1.353484 8 N 7.173823 4.964868 6.372652 4.795693 2.186438 9 N 9.345742 12.809150 15.783768 9.531818 11.050269 10 C 3.869020 2.879704 5.666303 1.408693 2.480467 11 C 2.834102 3.076587 6.358856 2.392050 3.842002 12 C 3.690735 2.945403 6.374828 2.407523 1.452483 13 C 5.022100 2.367085 4.131425 2.420076 2.912641 14 C 3.907789 4.086962 6.386116 2.814967 5.029790 15 C 1.746879 4.122689 7.829419 3.029054 4.310210 16 C 5.223002 1.354545 3.585072 3.732189 3.463637 17 C 6.261881 3.610970 3.609190 2.750563 3.657494 18 C 2.535245 6.229193 9.969032 4.402168 5.654828 19 C 6.521451 2.334568 2.343047 4.864205 4.500110 20 C 7.398975 4.104897 2.352476 4.138054 4.650951 21 C 5.973865 3.810581 6.091169 4.213075 1.340094 22 C 1.716313 5.985023 10.141178 5.146600 5.883802 23 C 7.483058 3.586151 1.342123 4.990890 4.980683 24 C 3.981809 7.608323 11.130758 5.192939 6.600625 25 C 7.102596 5.362076 6.591699 4.030127 2.090827 26 C 4.703769 8.694889 12.429722 6.560417 7.735982 27 C 4.972215 8.030493 11.074011 4.902458 6.657845 28 C 6.076778 9.967120 13.534384 7.478988 8.745919 29 C 6.288666 9.391248 12.295546 6.070286 7.804912 30 C 6.760815 10.283010 13.476583 7.271030 8.779440 31 C 8.190626 11.677213 14.741424 8.498588 10.016724 32 H 2.769238 2.321601 6.056542 3.303139 4.109178 33 H 3.306472 3.873909 7.430267 2.592340 2.073600 34 H 3.422990 2.290412 6.337545 3.353696 2.059857 35 H 4.374102 4.941984 6.946072 2.526158 5.194445 36 H 4.778494 3.909641 5.457749 3.101861 5.179757 37 H 3.805953 4.594051 7.069452 3.843605 5.940973 38 H 5.231907 4.596124 6.387195 0.976271 2.455630 39 H 6.478653 4.487162 4.492453 2.333643 3.858011 40 H 6.916789 2.572488 2.607781 5.834773 5.199826 41 H 8.356736 5.187732 2.591753 4.761151 5.447663 42 H 5.871844 3.444800 6.125401 4.887040 2.129259 43 H 2.452043 6.797034 11.099765 6.190819 6.710561 44 H 8.040146 6.362251 7.082368 4.626335 3.132085 45 H 4.433536 8.668792 12.662249 7.058662 7.992214 46 H 4.901229 7.412110 10.154339 3.969072 5.991558 47 H 6.775764 10.824228 14.525661 8.518807 9.656960 48 H 7.110880 9.867801 12.417611 6.219852 8.098852 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944926 2.249154 0.000000 9 N 7.609140 10.670787 12.634159 0.000000 10 C 3.222641 2.980642 4.501269 10.366706 0.000000 11 C 2.493144 4.460062 5.940991 10.043772 1.559571 12 C 3.562876 2.435465 3.608121 10.394842 1.545835 13 C 4.666819 3.413802 4.407067 11.812864 1.534894 14 C 3.026738 5.387661 7.028639 10.100158 2.552840 15 C 1.294508 4.904982 6.494619 8.864854 2.558648 16 C 5.506866 4.293187 4.675486 12.903349 2.568646 17 C 5.500772 3.694436 4.729746 12.216760 2.550086 18 C 1.380420 6.004561 7.746950 6.860199 4.439605 19 C 6.837161 5.211082 5.222568 14.203278 3.858651 20 C 6.833213 4.715193 5.267798 13.572722 3.841499 21 C 6.035787 2.196546 1.321441 12.223773 3.607101 22 C 2.310345 6.499828 7.948122 7.763300 4.817948 23 C 7.385052 5.360214 5.476379 14.483150 4.324181 24 C 2.458986 6.711178 8.584857 5.385874 5.546769 25 C 6.394664 1.319648 1.353654 11.696615 4.131089 26 C 3.742796 7.899362 9.661466 4.826412 6.834972 27 C 2.834356 6.492420 8.547518 4.827819 5.598381 28 C 4.877157 8.749889 10.577903 3.505766 7.930687 29 C 4.217642 7.498801 9.567389 3.506604 6.889044 30 C 5.070201 8.573657 10.537628 2.591245 7.957278 31 C 6.469863 9.704556 11.673160 1.157465 9.278291 32 H 3.325009 4.972109 6.096196 10.932759 2.140262 33 H 2.945206 2.741983 4.156940 9.416532 2.159467 34 H 4.039393 3.306868 3.916440 11.073485 2.190111 35 H 2.798512 5.294893 7.175566 9.317548 2.829819 36 H 4.063078 5.511942 6.989023 11.063088 2.770571 37 H 3.260627 6.391980 7.985910 10.147331 3.500255 38 H 3.785157 1.939532 4.073098 9.695221 1.941838 39 H 5.283134 3.548288 4.969588 11.525002 2.716207 40 H 7.563693 6.044654 5.772651 15.036529 4.718821 41 H 7.581029 5.292662 5.856625 13.993360 4.713442 42 H 6.381454 3.225869 2.149558 12.822572 4.015793 43 H 3.352698 7.361557 8.691963 7.729668 5.837561 44 H 7.104134 2.100441 2.149790 11.865715 4.966004 45 H 4.102059 8.321342 9.927793 5.627697 7.128968 46 H 2.454163 5.734667 7.876221 5.645878 4.812097 47 H 5.842125 9.705222 11.457149 3.487607 8.911071 48 H 4.846326 7.621359 9.751878 3.488864 7.211313 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525979 2.529304 0.000000 14 C 1.531716 3.904735 3.076666 0.000000 15 C 1.508127 2.907444 3.876692 2.488326 0.000000 16 C 3.151631 3.094455 1.391812 3.823982 4.481741 17 C 3.571353 3.638558 1.393810 3.636535 4.924491 18 C 3.676961 4.442306 5.911483 4.281162 2.220129 19 C 4.429438 4.394270 2.446962 4.843541 5.816904 20 C 4.741253 4.799343 2.435528 4.689832 6.172153 21 C 4.906908 2.534533 3.630117 6.128926 5.435026 22 C 3.915956 4.588357 6.198476 4.752754 2.437039 23 C 5.062657 5.077195 2.789307 5.182688 6.521383 24 C 4.943721 5.557900 7.046795 5.336503 3.586236 25 C 5.647421 3.482279 4.228024 6.576752 6.158361 26 C 6.168888 6.702316 8.340931 6.600379 4.727595 27 C 5.221935 5.789612 7.053466 5.390259 4.121436 28 C 7.359260 7.823451 9.441746 7.676879 5.974096 29 C 6.582508 7.054494 8.321375 6.660303 5.505285 30 C 7.540190 7.980321 9.436506 7.705973 6.302364 31 C 8.919209 9.304567 10.739031 9.017140 7.717822 32 H 1.092571 2.819874 2.630471 2.149936 2.108218 33 H 2.801266 1.090904 3.464563 4.149149 2.583526 34 H 2.762400 1.088455 2.830498 4.234388 3.119119 35 H 2.165342 4.181707 3.547696 1.089622 2.745677 36 H 2.173326 4.243848 2.708312 1.091592 3.443730 37 H 2.164219 4.701730 4.016713 1.092077 2.717105 38 H 3.225798 2.420650 2.734209 3.779309 3.761187 39 H 3.766051 3.875921 2.128358 3.651250 4.959470 40 H 5.136659 5.075879 3.422148 5.617395 6.451579 41 H 5.627211 5.708557 3.420823 5.398468 7.033811 42 H 5.097102 2.872668 3.943385 6.407522 5.614303 43 H 4.949953 5.468412 7.200699 5.791723 3.496113 44 H 6.495969 4.465832 5.024070 7.292689 6.998827 45 H 6.352812 6.887981 8.610028 6.898617 4.855073 46 H 4.569969 5.179235 6.204774 4.639680 3.714096 47 H 8.297598 8.730639 10.426663 8.647344 6.869663 48 H 7.045084 7.476935 8.566679 6.994284 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633694 6.827450 0.000000 19 C 1.381747 2.781373 7.990721 0.000000 20 C 2.750573 1.389625 8.158216 2.421363 0.000000 21 C 3.761300 4.310875 6.813618 4.518717 4.991443 22 C 6.653458 7.303319 1.365162 8.000755 8.563178 23 C 2.360142 2.382210 8.643343 1.383948 1.382910 24 C 7.908484 7.807547 1.474510 9.259002 9.174049 25 C 4.884925 4.335526 7.259160 5.552320 5.060294 26 C 9.119636 9.163913 2.508819 10.482849 10.526048 27 C 8.102171 7.584405 2.482816 9.406174 8.956609 28 C 10.312645 10.156685 3.777597 11.669501 11.532978 29 C 9.421270 8.751545 3.760970 10.708801 10.114338 30 C 10.451521 9.975807 4.268980 11.775844 11.350067 31 C 11.800739 11.196989 5.702742 13.111167 12.562341 32 H 2.730164 3.848706 4.308640 3.954471 4.809368 33 H 4.129684 4.489618 3.621862 5.458316 5.741266 34 H 2.886237 4.123283 4.772282 4.158213 5.112111 35 H 4.556599 3.852589 4.095682 5.578555 5.003796 36 H 3.369181 3.012599 5.347120 4.151948 3.854501 37 H 4.537845 4.636413 4.297579 5.499081 5.579845 38 H 4.018977 2.901430 4.941868 5.074521 4.220428 39 H 3.346727 1.082510 6.629615 3.863828 2.145741 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833551 2.163826 8.933079 3.395037 1.083093 42 H 3.700198 4.808404 7.078016 4.385690 5.369747 43 H 7.573006 8.342649 2.208949 8.908602 9.588876 44 H 5.769257 4.883564 7.970890 6.332164 5.513940 45 H 9.243976 9.555126 2.738250 10.607686 10.889875 46 H 7.337875 6.623264 2.669538 8.598754 7.985510 47 H 11.244609 11.186990 4.651641 12.609352 12.561414 48 H 9.757882 8.831056 4.627892 10.992461 10.162608 21 22 23 24 25 21 C 0.000000 22 C 6.878609 0.000000 23 C 5.059366 8.842055 0.000000 24 C 7.796866 2.536421 9.799517 0.000000 25 C 2.090658 7.685060 5.603399 7.941573 0.000000 26 C 8.858071 3.024208 11.097965 1.399388 9.079938 27 C 7.926400 3.767807 9.757162 1.398642 7.711905 28 C 9.884357 4.405459 12.201770 2.419770 9.893036 29 C 9.055971 4.948760 10.991041 2.419813 8.649315 30 C 9.976894 5.208546 12.156843 2.794630 9.699901 31 C 11.201781 6.618675 13.431950 4.228410 10.773462 32 H 4.947208 4.215794 4.824633 5.691174 6.037782 33 H 3.195677 3.839071 6.118457 4.637754 3.873896 34 H 2.645966 4.605481 5.097903 6.031647 4.138474 35 H 6.406623 4.861304 5.736595 4.900063 6.528358 36 H 6.159548 5.777529 4.329348 6.398921 6.583056 37 H 7.008440 4.625865 5.935977 5.362730 7.594559 38 H 3.697137 5.684927 5.120545 5.623539 3.160187 39 H 4.698312 7.295127 3.367642 7.440000 4.282993 40 H 5.025286 8.494595 2.159903 9.968125 6.297052 41 H 5.777201 9.439745 2.140103 9.853641 5.528263 42 H 1.080585 6.936356 5.162998 8.177416 3.149565 43 H 7.617176 1.079287 9.813018 2.940814 8.493915 44 H 3.135119 8.509977 6.189969 8.513114 1.080679 45 H 9.031826 2.727619 11.339845 2.159958 9.481634 46 H 7.302261 4.030899 8.852326 2.142500 6.975162 47 H 10.748651 5.065563 13.191734 3.402125 10.819623 48 H 9.362528 5.889194 11.143567 3.402376 8.723499 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383339 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398504 1.397456 0.000000 31 C 3.717086 3.717931 2.452587 2.452731 1.433780 32 H 6.806692 6.141411 8.073275 7.518859 8.387846 33 H 5.731814 4.917600 6.823801 6.153544 7.008332 34 H 7.067734 6.470509 8.280255 7.775343 8.595848 35 H 6.224274 4.701988 7.166597 5.886453 7.024693 36 H 7.680916 6.375575 8.741091 7.614179 8.715070 37 H 6.504451 5.571612 7.605612 6.821243 7.746781 38 H 6.955622 5.255102 7.803166 6.327428 7.532581 39 H 8.826248 7.037780 9.711290 8.112388 9.396672 40 H 11.132495 10.224379 12.368137 11.554364 12.564772 41 H 11.230619 9.507878 12.165830 10.588756 11.876829 42 H 9.168012 8.470859 10.274762 9.656053 10.499857 43 H 2.913655 4.308255 4.247047 5.307076 5.284609 44 H 9.651675 8.132995 10.353625 8.948694 10.033893 45 H 1.083760 3.397304 2.129364 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265166 0.000000 34 H 9.959635 2.608905 1.777349 0.000000 35 H 8.271477 3.056879 4.254530 4.738789 0.000000 36 H 9.999298 2.498740 4.718851 4.533600 1.773681 37 H 9.061949 2.475389 4.855801 4.874975 1.772258 38 H 8.700236 4.038326 2.603655 3.470055 3.477674 39 H 10.548623 4.311495 4.531878 4.585643 3.549669 40 H 13.927013 4.477944 6.132913 4.635497 6.447277 41 H 13.026623 5.789065 6.596793 6.113131 5.568009 42 H 11.771241 4.910151 3.575982 2.545159 6.840877 43 H 6.623870 5.149575 4.681488 5.390046 5.915663 44 H 11.009812 6.969153 4.770587 5.190583 7.126333 45 H 4.580015 6.836084 5.939975 7.091130 6.682238 46 H 4.595034 5.574953 4.423318 5.960489 3.854290 47 H 2.673219 8.949859 7.714439 9.121573 8.182228 48 H 2.673265 8.047487 6.637749 8.294678 6.107534 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980940 4.814114 0.000000 39 H 3.163271 4.707227 2.416146 0.000000 40 H 4.955227 6.143334 6.051622 4.946092 0.000000 41 H 4.522484 6.287176 4.770829 2.497651 4.292755 42 H 6.428744 7.184686 4.526882 5.369473 4.672686 43 H 6.811774 5.584835 6.680552 8.355607 9.334188 44 H 7.266036 8.341987 3.683771 4.666418 7.111657 45 H 7.984681 6.706350 7.484912 9.329379 11.167928 46 H 5.552165 4.969979 4.337054 6.019821 9.470231 47 H 9.723111 8.513938 8.835248 10.768337 13.269641 48 H 7.863775 7.240246 6.405997 8.085211 11.896543 41 42 43 44 45 41 H 0.000000 42 H 6.244287 0.000000 43 H 10.484353 7.601794 0.000000 44 H 5.792656 4.165204 9.321240 0.000000 45 H 11.664986 9.218207 2.253690 10.135961 0.000000 46 H 8.490670 7.914012 4.778573 7.370021 4.288527 47 H 13.215791 11.090578 4.696748 11.287982 2.452413 48 H 10.533755 10.054161 6.327484 8.902198 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3000209648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2493 1017. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 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 0.000000343 -0.000003102 -0.000002699 2 9 0.000000405 -0.000002011 -0.000000577 3 9 0.000000038 0.000001334 0.000000517 4 8 -0.000000070 0.000001319 0.000000355 5 7 -0.000000430 -0.000001276 0.000002878 6 7 0.000000662 -0.000000259 -0.000001323 7 7 0.000000523 0.000000449 0.000002851 8 7 0.000000325 -0.000001235 0.000005098 9 7 -0.000000409 0.000002188 -0.000000853 10 6 0.000000183 0.000000345 0.000000167 11 6 0.000000051 -0.000000450 -0.000001164 12 6 0.000000221 -0.000000970 0.000001310 13 6 -0.000000328 0.000000509 -0.000000560 14 6 0.000000047 0.000000504 -0.000003154 15 6 0.000000124 -0.000001018 -0.000000771 16 6 -0.000000521 -0.000001063 0.000000728 17 6 -0.000000492 0.000001936 0.000000557 18 6 -0.000000603 -0.000001318 -0.000002059 19 6 0.000000891 -0.000000394 0.000000584 20 6 -0.000000662 0.000002109 0.000000892 21 6 0.000000262 -0.000001453 0.000004261 22 6 0.000000960 -0.000002457 -0.000001450 23 6 -0.000000509 0.000001197 -0.000000689 24 6 0.000000488 -0.000000371 -0.000001214 25 6 -0.000000828 0.000000251 0.000005636 26 6 0.000000715 -0.000001217 -0.000001633 27 6 -0.000000234 0.000001335 -0.000001706 28 6 -0.000000136 -0.000000875 -0.000000746 29 6 -0.000000445 0.000001596 -0.000000423 30 6 -0.000000160 0.000001125 -0.000001838 31 6 -0.000000373 0.000001564 -0.000000245 32 1 0.000000451 -0.000001084 -0.000001904 33 1 0.000000152 -0.000001320 0.000001401 34 1 0.000000234 -0.000002454 0.000000911 35 1 -0.000000325 0.000002012 -0.000002177 36 1 -0.000000106 0.000001543 -0.000002529 37 1 -0.000000168 0.000000748 -0.000003728 38 1 -0.000000299 0.000001725 0.000001705 39 1 -0.000000412 0.000002719 0.000000948 40 1 0.000000148 -0.000001416 -0.000000273 41 1 -0.000000766 0.000003317 0.000000826 42 1 0.000000319 -0.000002607 0.000003461 43 1 0.000000874 -0.000003547 -0.000002219 44 1 -0.000000308 0.000001071 0.000005736 45 1 0.000000512 -0.000002362 -0.000002189 46 1 -0.000000158 0.000001630 -0.000000507 47 1 0.000000389 -0.000001193 -0.000001760 48 1 -0.000000576 0.000002926 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005736 RMS 0.000001621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000171 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= 8.50D-11 DEPred=-5.51D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00124 0.00279 0.00300 0.00363 0.00572 Eigenvalues --- 0.00732 0.01036 0.01303 0.01539 0.01586 Eigenvalues --- 0.01850 0.01956 0.02059 0.02120 0.02146 Eigenvalues --- 0.02174 0.02186 0.02203 0.02217 0.02223 Eigenvalues --- 0.02235 0.02241 0.02265 0.02273 0.02297 Eigenvalues --- 0.02306 0.02309 0.02319 0.02370 0.02525 Eigenvalues --- 0.02542 0.02973 0.03118 0.03595 0.03938 Eigenvalues --- 0.04965 0.05147 0.05514 0.05599 0.05689 Eigenvalues --- 0.05908 0.05958 0.06690 0.06868 0.07431 Eigenvalues --- 0.07749 0.08334 0.08650 0.09412 0.12447 Eigenvalues --- 0.14790 0.14926 0.15681 0.15985 0.16001 Eigenvalues --- 0.16002 0.16006 0.16013 0.16016 0.16018 Eigenvalues --- 0.16091 0.16114 0.16158 0.16653 0.17369 Eigenvalues --- 0.18217 0.19393 0.20935 0.21979 0.22427 Eigenvalues --- 0.22768 0.23252 0.23816 0.24154 0.24371 Eigenvalues --- 0.24600 0.24748 0.24912 0.25014 0.25107 Eigenvalues --- 0.25416 0.25888 0.26387 0.26977 0.27558 Eigenvalues --- 0.28506 0.29623 0.30185 0.31766 0.32297 Eigenvalues --- 0.32426 0.32806 0.34125 0.34574 0.34690 Eigenvalues --- 0.34824 0.34849 0.35002 0.35206 0.35471 Eigenvalues --- 0.35516 0.35545 0.35633 0.35654 0.35706 Eigenvalues --- 0.35737 0.35828 0.35907 0.36181 0.36281 Eigenvalues --- 0.36539 0.40840 0.42333 0.42888 0.43123 Eigenvalues --- 0.43367 0.44983 0.45641 0.46370 0.46773 Eigenvalues --- 0.47142 0.47371 0.47887 0.48094 0.48272 Eigenvalues --- 0.48783 0.49993 0.50541 0.51533 0.52930 Eigenvalues --- 0.53376 0.55598 0.55665 0.56589 0.61757 Eigenvalues --- 0.64329 0.66781 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.78787839D-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: 0.56198 0.43802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63014 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 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3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.135039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742100 2.564962 2 9 0 -3.544094 -1.096302 1.742073 3 9 0 -7.012067 -1.095453 -1.396294 4 8 0 -0.865231 0.259252 -1.277713 5 7 0 -2.115861 2.041384 0.697997 6 7 0 1.541440 -1.027595 0.241460 7 7 0 -1.825188 2.732962 -0.428568 8 7 0 -3.466561 3.760633 0.715321 9 7 0 8.631451 0.989106 -1.646306 10 6 0 -1.554563 -0.222016 -0.147395 11 6 0 -0.891111 -1.573631 0.259096 12 6 0 -1.418859 0.803651 1.001168 13 6 0 -3.034123 -0.459190 -0.479889 14 6 0 -0.807402 -2.533734 -0.931430 15 6 0 0.474802 -1.398873 0.874065 16 6 0 -3.958746 -0.882443 0.470413 17 6 0 -3.520399 -0.262425 -1.771216 18 6 0 2.647326 -0.984044 1.066491 19 6 0 -5.295155 -1.103953 0.198075 20 6 0 -4.854918 -0.471516 -2.097402 21 6 0 -3.096823 2.668751 1.361303 22 6 0 2.403784 -1.338323 2.362192 23 6 0 -5.719130 -0.888640 -1.101618 24 6 0 3.943459 -0.568811 0.499215 25 6 0 -2.662877 3.751175 -0.373890 26 6 0 5.124092 -0.627942 1.248146 27 6 0 4.002208 -0.102743 -0.818180 28 6 0 6.330488 -0.227893 0.702075 29 6 0 5.204149 0.298945 -1.375127 30 6 0 6.375548 0.238911 -0.615453 31 6 0 7.623697 0.653851 -1.186130 32 1 0 -1.536252 -2.013692 1.023196 33 1 0 -0.361586 1.030401 1.145492 34 1 0 -1.833003 0.414647 1.929552 35 1 0 -0.149585 -2.126560 -1.698738 36 1 0 -1.795157 -2.698602 -1.365862 37 1 0 -0.410399 -3.497926 -0.606844 38 1 0 -1.056850 1.213248 -1.356953 39 1 0 -2.821393 0.056149 -2.533927 40 1 0 -5.975930 -1.431710 0.973065 41 1 0 -5.224422 -0.316805 -3.103694 42 1 0 -3.499205 2.303519 2.295305 43 1 0 3.089960 -1.379107 3.194273 44 1 0 -2.689050 4.508817 -1.144060 45 1 0 5.108161 -0.995929 2.267394 46 1 0 3.089244 -0.058919 -1.398318 47 1 0 7.239662 -0.278092 1.289773 48 1 0 5.240053 0.660385 -2.396314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623215 4.258279 6.295465 0.000000 5 N 5.099223 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302755 8.709152 3.123448 4.796134 7 N 5.967308 4.725418 6.518969 2.786002 1.353484 8 N 7.173832 4.964882 6.372684 4.795704 2.186438 9 N 9.345741 12.809134 15.783774 9.531815 11.050237 10 C 3.869028 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392052 3.842002 12 C 3.690749 2.945400 6.374825 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912643 14 C 3.907781 4.086969 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029062 4.310208 16 C 5.222998 1.354544 3.585071 3.732191 3.463637 17 C 6.261885 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969032 4.402174 5.654817 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398976 4.104898 2.352476 4.138057 4.650952 21 C 5.973872 3.810598 6.091199 4.213086 1.340094 22 C 1.716314 5.985012 10.141176 5.146612 5.883804 23 C 7.483056 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130762 5.192943 6.600605 25 C 7.102611 5.362078 6.591705 4.030131 2.090827 26 C 4.703768 8.694870 12.429722 6.560416 7.735947 27 C 4.972217 8.030487 11.074021 4.902466 6.657840 28 C 6.076777 9.967101 13.534386 7.478987 8.745882 29 C 6.288667 9.391241 12.295557 6.070291 7.804901 30 C 6.760815 10.282997 13.476590 7.271030 8.779413 31 C 8.190625 11.677198 14.741432 8.498587 10.016694 32 H 2.769235 2.321598 6.056538 3.303139 4.109178 33 H 3.306488 3.873904 7.430264 2.592344 2.073600 34 H 3.423001 2.290403 6.337535 3.353696 2.059856 35 H 4.374086 4.941994 6.946101 2.526165 5.194452 36 H 4.778491 3.909655 5.457762 3.101843 5.179751 37 H 3.805943 4.594045 7.069450 3.843608 5.940973 38 H 5.231924 4.596125 6.387195 0.976271 2.455633 39 H 6.478658 4.487161 4.492455 2.333644 3.858013 40 H 6.916782 2.572489 2.607779 5.834775 5.199825 41 H 8.356739 5.187733 2.591753 4.761155 5.447665 42 H 5.871848 3.444831 6.125448 4.887055 2.129260 43 H 2.452044 6.797024 11.099762 6.190833 6.710568 44 H 8.040162 6.362250 7.082369 4.626336 3.132084 45 H 4.433534 8.668769 12.662245 7.058660 7.992169 46 H 4.901231 7.412111 10.154353 3.969086 5.991571 47 H 6.775763 10.824206 14.525661 8.518803 9.656914 48 H 7.110881 9.867797 12.417626 6.219860 8.098851 6 7 8 9 10 6 N 0.000000 7 N 5.091651 0.000000 8 N 6.944908 2.249154 0.000000 9 N 7.609139 10.670765 12.634102 0.000000 10 C 3.222638 2.980636 4.501279 10.366697 0.000000 11 C 2.493145 4.460059 5.940998 10.043772 1.559572 12 C 3.562862 2.435465 3.608121 10.394818 1.545835 13 C 4.666820 3.413794 4.407090 11.812862 1.534895 14 C 3.026744 5.387656 7.028654 10.100167 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506862 4.293179 4.675509 12.903342 2.568647 17 C 5.500778 3.694426 4.729775 12.216766 2.550087 18 C 1.380419 6.004558 7.746928 6.860199 4.439603 19 C 6.837159 5.211071 5.222595 14.203273 3.858652 20 C 6.833220 4.715182 5.267830 13.572732 3.841501 21 C 6.035768 2.196547 1.321441 12.223719 3.607114 22 C 2.310345 6.499839 7.948112 7.763299 4.817953 23 C 7.385055 5.360202 5.476411 14.483155 4.324182 24 C 2.458987 6.711168 8.584823 5.385873 5.546766 25 C 6.394653 1.319648 1.353654 11.696576 4.131091 26 C 3.742798 7.899338 9.661408 4.826413 6.834964 27 C 2.834355 6.492424 8.547503 4.827817 5.598382 28 C 4.877158 8.749862 10.577839 3.505768 7.930678 29 C 4.217641 7.498800 9.567365 3.506602 6.889043 30 C 5.070201 8.573640 10.537580 2.591244 7.957273 31 C 6.469863 9.704537 11.673107 1.157465 9.278285 32 H 3.325009 4.972105 6.096205 10.932758 2.140262 33 H 2.945187 2.741990 4.156932 9.416504 2.159467 34 H 4.039378 3.306868 3.916439 11.073461 2.190108 35 H 2.798509 5.294896 7.175587 9.317548 2.829826 36 H 4.063080 5.511923 6.989036 11.063091 2.770563 37 H 3.260649 6.391977 7.985921 10.147363 3.500255 38 H 3.785157 1.939528 4.073106 9.695211 1.941838 39 H 5.283141 3.548279 4.969613 11.525012 2.716205 40 H 7.563690 6.044644 5.772677 15.036523 4.718822 41 H 7.581040 5.292652 5.856659 13.993376 4.713444 42 H 6.381434 3.225870 2.149557 12.822511 4.015812 43 H 3.352698 7.361574 8.691956 7.729667 5.837568 44 H 7.104123 2.100440 2.149791 11.865679 4.966004 45 H 4.102062 8.321309 9.927722 5.627698 7.128957 46 H 2.454160 5.734689 7.876231 5.645876 4.812104 47 H 5.842127 9.705187 11.457072 3.487610 8.911060 48 H 4.846325 7.621367 9.751868 3.488860 7.211315 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823990 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442295 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816902 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906916 2.534533 3.630142 6.128941 5.435022 22 C 3.915957 4.588359 6.198478 4.752753 2.437039 23 C 5.062659 5.077192 2.789307 5.182699 6.521384 24 C 4.943722 5.557884 7.046795 5.336510 3.586237 25 C 5.647423 3.482279 4.228030 6.576756 6.158361 26 C 6.168891 6.702288 8.340927 6.600395 4.727596 27 C 5.221935 5.789607 7.053471 5.390259 4.121437 28 C 7.359262 7.823422 9.441742 7.676895 5.974097 29 C 6.582509 7.054484 8.321379 6.660306 5.505286 30 C 7.540191 7.980300 9.436506 7.705983 6.302365 31 C 8.919210 9.304544 10.739030 9.017150 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830492 4.234386 3.119113 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734210 3.779308 3.761193 39 H 3.766051 3.875920 2.128356 3.651253 4.959475 40 H 5.136660 5.075877 3.422148 5.617406 6.451575 41 H 5.627215 5.708557 3.420823 5.398479 7.033818 42 H 5.097116 2.872670 3.943420 6.407545 5.614299 43 H 4.949953 5.468418 7.200703 5.791720 3.496113 44 H 6.495969 4.465831 5.024072 7.292691 6.998828 45 H 6.352816 6.887947 8.610020 6.898638 4.855074 46 H 4.569967 5.179243 6.204784 4.639670 3.714096 47 H 8.297602 8.730605 10.426657 8.647364 6.869665 48 H 7.045083 7.476932 8.566687 6.994282 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827456 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761325 4.310903 6.813595 4.518745 4.991474 22 C 6.653453 7.303325 1.365162 8.000749 8.563182 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908479 7.807555 1.474510 9.258999 9.174058 25 C 4.884930 4.335534 7.259150 5.552324 5.060302 26 C 9.119626 9.163917 2.508819 10.482840 10.526054 27 C 8.102172 7.584418 2.482817 9.406176 8.956623 28 C 10.312635 10.156690 3.777598 11.669493 11.532985 29 C 9.421271 8.751558 3.760971 10.708803 10.114353 30 C 10.451515 9.975816 4.268980 11.775841 11.350077 31 C 11.800734 11.196998 5.702742 13.111165 12.562353 32 H 2.730160 3.848703 4.308640 3.954466 4.809365 33 H 4.129681 4.489620 3.621848 5.458312 5.741267 34 H 2.886228 4.123277 4.772270 4.158203 5.112105 35 H 4.556617 3.852615 4.095674 5.578577 5.003825 36 H 3.369193 3.012595 5.347121 4.151962 3.854504 37 H 4.537841 4.636413 4.297597 5.499076 5.579845 38 H 4.018979 2.901431 4.941871 5.074521 4.220429 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700237 4.808442 7.077987 4.385735 5.369790 43 H 7.573002 8.342656 2.208949 8.908596 9.588881 44 H 5.769258 4.883567 7.970883 6.332164 5.513943 45 H 9.243962 9.555127 2.738251 10.607674 10.889877 46 H 7.337882 6.623280 2.669538 8.598762 7.985528 47 H 11.244596 11.186993 4.651642 12.609342 12.561419 48 H 9.757886 8.831073 4.627893 10.992468 10.162627 21 22 23 24 25 21 C 0.000000 22 C 6.878597 0.000000 23 C 5.059397 8.842054 0.000000 24 C 7.796831 2.536422 9.799519 0.000000 25 C 2.090657 7.685063 5.603406 7.941554 0.000000 26 C 8.858015 3.024205 11.097964 1.399388 9.079898 27 C 7.926384 3.767809 9.757170 1.398642 7.711902 28 C 9.884297 4.405457 12.201770 2.419770 9.892993 29 C 9.055946 4.948762 10.991050 2.419813 8.649305 30 C 9.976848 5.208546 12.156848 2.794630 9.699870 31 C 11.201731 6.618674 13.431956 4.228409 10.773428 32 H 4.947218 4.215793 4.824629 5.691175 6.037784 33 H 3.195667 3.839073 6.118455 4.637733 3.873896 34 H 2.645965 4.605480 5.097894 6.031631 4.138473 35 H 6.406642 4.861292 5.736622 4.900059 6.528371 36 H 6.159564 5.777529 4.329359 6.398924 6.583052 37 H 7.008450 4.625871 5.935975 5.362757 7.594563 38 H 3.697147 5.684940 5.120545 5.623538 3.160191 39 H 4.698336 7.295135 3.367642 7.440010 4.283002 40 H 5.025312 8.494587 2.159903 9.968120 6.297056 41 H 5.777233 9.439752 2.140102 9.853654 5.528273 42 H 1.080585 6.936337 5.163044 8.177376 3.149564 43 H 7.617166 1.079287 9.813017 2.940813 8.493923 44 H 3.135119 8.509983 6.189970 8.513098 1.080679 45 H 9.031757 2.727614 11.339841 2.159958 9.481583 46 H 7.302267 4.030902 8.852339 2.142500 6.975182 47 H 10.748578 5.065560 13.191733 3.402125 10.819568 48 H 9.362516 5.889196 11.143581 3.402376 8.723502 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731780 4.917592 6.823766 6.153532 7.008306 34 H 7.067706 6.470503 8.280226 7.775332 8.595827 35 H 6.224278 4.701978 7.166602 5.886447 7.024693 36 H 7.680929 6.375569 8.741102 7.614174 8.715074 37 H 6.504490 5.571628 7.605653 6.821264 7.746813 38 H 6.955613 5.255109 7.803156 6.327431 7.532575 39 H 8.826255 7.037795 9.711298 8.112403 9.396684 40 H 11.132484 10.224380 12.368126 11.554365 12.564768 41 H 11.230630 9.507896 12.165843 10.588776 11.876846 42 H 9.167947 8.470837 10.274692 9.656022 10.499803 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651638 8.132995 10.353584 8.948688 10.033866 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327244 3.265165 0.000000 34 H 9.959612 2.608902 1.777350 0.000000 35 H 8.271479 3.056879 4.254525 4.738788 0.000000 36 H 9.999302 2.498746 4.718843 4.533596 1.773681 37 H 9.061983 2.475384 4.855802 4.874970 1.772259 38 H 8.700229 4.038326 2.603661 3.470056 3.477681 39 H 10.548635 4.311491 4.531880 4.585638 3.549692 40 H 13.927008 4.477942 6.132910 4.635488 6.447298 41 H 13.026641 5.789062 6.596796 6.113125 5.568041 42 H 11.771183 4.910169 3.575969 2.545161 6.840901 43 H 6.623868 5.149574 4.681496 5.390050 5.915648 44 H 11.009781 6.969152 4.770588 5.190582 7.126344 45 H 4.580014 6.836088 5.939934 7.091094 6.682247 46 H 4.595034 5.574951 4.423326 5.960494 3.854270 47 H 2.673218 8.949862 7.714399 9.121538 8.182237 48 H 2.673265 8.047487 6.637745 8.294674 6.107525 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163256 4.707227 2.416145 0.000000 40 H 4.955246 6.143330 6.051623 4.946092 0.000000 41 H 4.522485 6.287177 4.770831 2.497655 4.292754 42 H 6.428774 7.184703 4.526895 5.369504 4.672731 43 H 6.811774 5.584837 6.680569 8.355617 9.334180 44 H 7.266026 8.341989 3.683772 4.666423 7.111657 45 H 7.984701 6.706396 7.484899 9.329382 11.167913 46 H 5.552148 4.969980 4.337074 6.019839 9.470237 47 H 9.723128 8.513984 8.835234 10.768343 13.269628 48 H 7.863765 7.240260 6.406006 8.085230 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244330 0.000000 43 H 10.484361 7.601775 0.000000 44 H 5.792660 4.165204 9.321252 0.000000 45 H 11.664993 9.218128 2.253678 10.135914 0.000000 46 H 8.490692 7.914014 4.778577 7.370043 4.288527 47 H 13.215803 11.090495 4.696742 11.287930 2.452413 48 H 10.533780 10.054143 6.327487 8.902204 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996170505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2363 1745. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000689 -0.000002838 -0.000001959 2 9 0.000000426 -0.000002179 -0.000000283 3 9 -0.000000263 0.000001296 0.000000342 4 8 -0.000000291 0.000001410 0.000000648 5 7 0.000000149 -0.000000959 0.000002854 6 7 0.000000195 -0.000000274 -0.000001526 7 7 -0.000000115 0.000000499 0.000003787 8 7 -0.000000092 -0.000001029 0.000005041 9 7 -0.000000211 0.000002217 -0.000000680 10 6 -0.000000091 0.000000062 0.000000146 11 6 0.000000026 -0.000000311 -0.000001590 12 6 0.000000234 -0.000001248 0.000001366 13 6 -0.000000091 0.000000393 0.000000375 14 6 -0.000000114 0.000001045 -0.000002587 15 6 0.000000104 -0.000001053 -0.000001602 16 6 0.000000139 -0.000000637 -0.000000374 17 6 -0.000000315 0.000001876 0.000000664 18 6 0.000000386 -0.000001188 -0.000001431 19 6 0.000000099 -0.000000465 -0.000000045 20 6 -0.000000440 0.000002201 0.000000568 21 6 0.000000178 -0.000001671 0.000003795 22 6 0.000000507 -0.000002592 -0.000002040 23 6 -0.000000198 0.000000977 0.000000473 24 6 0.000000056 -0.000000454 -0.000001425 25 6 -0.000000247 0.000000344 0.000004953 26 6 0.000000281 -0.000001272 -0.000001752 27 6 -0.000000134 0.000001094 -0.000000833 28 6 0.000000258 -0.000000539 -0.000001797 29 6 -0.000000147 0.000001787 -0.000000596 30 6 0.000000001 0.000000936 -0.000000980 31 6 -0.000000757 0.000001481 -0.000000642 32 1 0.000000315 -0.000001250 -0.000001884 33 1 0.000000218 -0.000001342 0.000001368 34 1 0.000000419 -0.000002285 0.000000967 35 1 -0.000000280 0.000001914 -0.000002322 36 1 -0.000000178 0.000001458 -0.000002595 37 1 0.000000028 0.000000643 -0.000003820 38 1 -0.000000344 0.000001453 0.000001713 39 1 -0.000000565 0.000002794 0.000000743 40 1 0.000000273 -0.000001372 -0.000000266 41 1 -0.000000657 0.000003336 0.000000848 42 1 0.000000378 -0.000002836 0.000003471 43 1 0.000000701 -0.000003543 -0.000002164 44 1 -0.000000414 0.000001173 0.000005864 45 1 0.000000535 -0.000002469 -0.000002127 46 1 -0.000000332 0.000001757 -0.000000626 47 1 0.000000249 -0.000001290 -0.000001808 48 1 -0.000000567 0.000002948 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001594 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 0.000000097 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -4.77D-11 DEPred=-5.14D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00035 0.00225 0.00347 0.00366 0.00552 Eigenvalues --- 0.00781 0.01026 0.01283 0.01538 0.01627 Eigenvalues --- 0.01847 0.01940 0.02063 0.02122 0.02146 Eigenvalues --- 0.02174 0.02186 0.02202 0.02214 0.02224 Eigenvalues --- 0.02234 0.02240 0.02266 0.02273 0.02303 Eigenvalues --- 0.02306 0.02314 0.02324 0.02373 0.02523 Eigenvalues --- 0.02539 0.02960 0.03181 0.03413 0.03924 Eigenvalues --- 0.04941 0.05095 0.05528 0.05594 0.05695 Eigenvalues --- 0.05889 0.06077 0.06702 0.07145 0.07437 Eigenvalues --- 0.07727 0.08374 0.08852 0.09423 0.12370 Eigenvalues --- 0.14607 0.15101 0.15851 0.15982 0.16001 Eigenvalues --- 0.16002 0.16005 0.16013 0.16017 0.16020 Eigenvalues --- 0.16105 0.16156 0.16247 0.16661 0.17651 Eigenvalues --- 0.18409 0.19324 0.21252 0.21975 0.22424 Eigenvalues --- 0.22773 0.23227 0.23899 0.24132 0.24215 Eigenvalues --- 0.24612 0.24740 0.24954 0.24996 0.25044 Eigenvalues --- 0.25596 0.25943 0.26351 0.27000 0.27907 Eigenvalues --- 0.28780 0.29672 0.30285 0.31700 0.32258 Eigenvalues --- 0.32556 0.33471 0.34449 0.34593 0.34688 Eigenvalues --- 0.34815 0.34826 0.35033 0.35239 0.35512 Eigenvalues --- 0.35527 0.35549 0.35632 0.35673 0.35714 Eigenvalues --- 0.35752 0.35818 0.36055 0.36195 0.36255 Eigenvalues --- 0.37160 0.41355 0.42546 0.42873 0.42929 Eigenvalues --- 0.43352 0.45266 0.46269 0.46394 0.46785 Eigenvalues --- 0.47199 0.47722 0.48033 0.48199 0.48537 Eigenvalues --- 0.49392 0.50017 0.51439 0.52787 0.52974 Eigenvalues --- 0.54164 0.55413 0.56430 0.61572 0.62015 Eigenvalues --- 0.64640 0.76442 1.31296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.08699818D-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: 0.49687 0.50313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55804 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 0.00000 1.85476 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 -0.00000 0.00000 0.00000 2.11016 A38 2.18981 -0.00000 0.00000 -0.00000 0.00000 2.18981 A39 2.07790 -0.00000 -0.00000 0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16122 A42 2.13090 -0.00000 -0.00000 0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 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A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 -0.00000 0.00000 -0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D4 3.13169 0.00000 -0.00000 0.00000 -0.00000 3.13169 D5 -2.81382 -0.00000 -0.00000 -0.00000 -0.00000 -2.81383 D6 -0.73247 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14136 -0.00000 0.00000 -0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 -0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 -0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 -0.00000 0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 -0.00000 0.00000 -0.00000 2.15926 D54 1.12535 0.00000 -0.00001 0.00000 -0.00001 1.12534 D55 -0.97769 0.00000 -0.00001 0.00000 -0.00001 -0.97770 D56 -3.06678 0.00000 -0.00001 0.00000 -0.00001 -3.06679 D57 -1.07383 -0.00000 -0.00001 0.00000 -0.00001 -1.07384 D58 3.10631 -0.00000 -0.00001 0.00000 -0.00001 3.10631 D59 1.01722 -0.00000 -0.00001 0.00000 -0.00001 1.01722 D60 -3.11874 -0.00000 -0.00001 0.00000 -0.00001 -3.11875 D61 1.06141 -0.00000 -0.00001 0.00000 -0.00001 1.06140 D62 -1.02768 -0.00000 -0.00001 0.00000 -0.00001 -1.02769 D63 1.94441 0.00000 -0.00001 -0.00000 -0.00001 1.94440 D64 -1.22739 -0.00000 -0.00001 -0.00000 -0.00001 -1.22740 D65 -2.15641 0.00000 -0.00001 -0.00000 -0.00001 -2.15642 D66 0.95498 -0.00000 -0.00001 -0.00000 -0.00001 0.95497 D67 -0.09379 -0.00000 -0.00001 -0.00000 -0.00001 -0.09380 D68 3.01759 -0.00000 -0.00001 -0.00000 -0.00001 3.01758 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 -0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00722 -0.00000 -0.00000 0.00000 -0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 -0.00000 0.00000 -0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 D78 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 0.00000 -0.00000 0.00000 0.00000 3.13839 D88 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03201 0.00000 0.00002 0.00000 0.00002 -3.03199 D90 0.11027 0.00000 0.00002 0.00000 0.00002 0.11029 D91 0.11479 0.00000 0.00002 0.00000 0.00002 0.11482 D92 -3.02611 0.00000 0.00002 0.00000 0.00002 -3.02609 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 0.00000 -0.00000 0.00000 0.01306 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 -0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.891128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742068 2.564974 2 9 0 -3.544100 -1.096306 1.742069 3 9 0 -7.012057 -1.095469 -1.396316 4 8 0 -0.865228 0.259264 -1.277701 5 7 0 -2.115876 2.041387 0.698005 6 7 0 1.541444 -1.027590 0.241463 7 7 0 -1.825202 2.732969 -0.428557 8 7 0 -3.466591 3.760626 0.715322 9 7 0 8.631462 0.989069 -1.646322 10 6 0 -1.554563 -0.222009 -0.147387 11 6 0 -0.891108 -1.573622 0.259103 12 6 0 -1.418869 0.803658 1.001178 13 6 0 -3.034121 -0.459188 -0.479889 14 6 0 -0.807397 -2.533725 -0.931422 15 6 0 0.474805 -1.398858 0.874072 16 6 0 -3.958747 -0.882446 0.470407 17 6 0 -3.520391 -0.262424 -1.771218 18 6 0 2.647331 -0.984033 1.066494 19 6 0 -5.295153 -1.103963 0.198062 20 6 0 -4.854907 -0.471520 -2.097412 21 6 0 -3.096849 2.668744 1.361305 22 6 0 2.403787 -1.338298 2.362198 23 6 0 -5.719122 -0.888650 -1.101632 24 6 0 3.943465 -0.568811 0.499213 25 6 0 -2.662899 3.751176 -0.373883 26 6 0 5.124101 -0.627961 1.248136 27 6 0 4.002211 -0.102732 -0.818178 28 6 0 6.330499 -0.227922 0.702062 29 6 0 5.204153 0.298946 -1.375129 30 6 0 6.375556 0.238892 -0.615462 31 6 0 7.623706 0.653823 -1.186144 32 1 0 -1.536247 -2.013684 1.023205 33 1 0 -0.361597 1.030414 1.145504 34 1 0 -1.833013 0.414651 1.929560 35 1 0 -0.149586 -2.126547 -1.698733 36 1 0 -1.795152 -2.698600 -1.365849 37 1 0 -0.410386 -3.497914 -0.606837 38 1 0 -1.056853 1.213259 -1.356942 39 1 0 -2.821383 0.056155 -2.533925 40 1 0 -5.975930 -1.431724 0.973049 41 1 0 -5.224406 -0.316810 -3.103705 42 1 0 -3.499234 2.303507 2.295303 43 1 0 3.089963 -1.379072 3.194281 44 1 0 -2.689073 4.508820 -1.144051 45 1 0 5.108172 -0.995959 2.267381 46 1 0 3.089244 -0.058893 -1.398311 47 1 0 7.239676 -0.278138 1.289753 48 1 0 5.240055 0.660395 -2.396313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417739 0.000000 3 F 8.736624 4.677198 0.000000 4 O 4.623205 4.258279 6.295465 0.000000 5 N 5.099212 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302763 8.709150 3.123447 4.796149 7 N 5.967296 4.725418 6.518969 2.786003 1.353484 8 N 7.173823 4.964876 6.372676 4.795702 2.186438 9 N 9.345741 12.809149 15.783773 9.531821 11.050272 10 C 3.869023 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690739 2.945401 6.374826 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420077 2.912642 14 C 3.907787 4.086963 6.386119 2.814967 5.029791 15 C 1.746878 4.122688 7.829419 3.029057 4.310211 16 C 5.223001 1.354544 3.585072 3.732190 3.463636 17 C 6.261883 3.610971 3.609189 2.750565 3.657495 18 C 2.535244 6.229191 9.969033 4.402170 5.654829 19 C 6.521450 2.334567 2.343047 4.864206 4.500108 20 C 7.398976 4.104898 2.352476 4.138057 4.650951 21 C 5.973864 3.810593 6.091193 4.213084 1.340094 22 C 1.716314 5.985021 10.141179 5.146603 5.883805 23 C 7.483058 3.586151 1.342122 4.990891 4.980682 24 C 3.981810 7.608322 11.130761 5.192943 6.600626 25 C 7.102600 5.362075 6.591700 4.030131 2.090827 26 C 4.703768 8.694885 12.429723 6.560418 7.735977 27 C 4.972217 8.030496 11.074017 4.902465 6.657856 28 C 6.076777 9.967116 13.534386 7.478990 8.745915 29 C 6.288667 9.391251 12.295553 6.070293 7.804923 30 C 6.760814 10.283010 13.476588 7.271034 8.779443 31 C 8.190625 11.677212 14.741430 8.498592 10.016727 32 H 2.769236 2.321600 6.056541 3.303139 4.109176 33 H 3.306476 3.873906 7.430265 2.592342 2.073600 34 H 3.422994 2.290406 6.337539 3.353696 2.059856 35 H 4.374094 4.941988 6.946084 2.526164 5.194451 36 H 4.778495 3.909645 5.457751 3.101853 5.179752 37 H 3.805951 4.594045 7.069447 3.843608 5.940973 38 H 5.231914 4.596124 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858012 40 H 6.916788 2.572488 2.607780 5.834775 5.199824 41 H 8.356738 5.187732 2.591753 4.761154 5.447665 42 H 5.871841 3.444823 6.125440 4.887052 2.129260 43 H 2.452044 6.797033 11.099766 6.190824 6.710566 44 H 8.040151 6.362247 7.082364 4.626337 3.132084 45 H 4.433534 8.668785 12.662248 7.058661 7.992202 46 H 4.901231 7.412116 10.154347 3.969082 5.991577 47 H 6.775763 10.824223 14.525663 8.518808 9.656952 48 H 7.110881 9.867805 12.417621 6.219861 8.098868 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944924 2.249154 0.000000 9 N 7.609139 10.670800 12.634151 0.000000 10 C 3.222642 2.980637 4.501277 10.366707 0.000000 11 C 2.493144 4.460060 5.940997 10.043772 1.559572 12 C 3.562876 2.435465 3.608121 10.394844 1.545835 13 C 4.666821 3.413794 4.407084 11.812867 1.534895 14 C 3.026739 5.387659 7.028650 10.100159 2.552841 15 C 1.294508 4.904985 6.494619 8.864854 2.558650 16 C 5.506866 4.293178 4.675502 12.903351 2.568647 17 C 5.500776 3.694426 4.729768 12.216765 2.550087 18 C 1.380420 6.004568 7.746944 6.860199 4.439606 19 C 6.837161 5.211071 5.222587 14.203279 3.858652 20 C 6.833217 4.715182 5.267823 13.572728 3.841500 21 C 6.035784 2.196546 1.321441 12.223764 3.607111 22 C 2.310345 6.499837 7.948116 7.763299 4.817951 23 C 7.385054 5.360202 5.476403 14.483155 4.324182 24 C 2.458987 6.711187 8.584850 5.385873 5.546771 25 C 6.394666 1.319648 1.353654 11.696620 4.131091 26 C 3.742797 7.899365 9.661448 4.826413 6.834971 27 C 2.834356 6.492438 8.547523 4.827817 5.598386 28 C 4.877158 8.749894 10.577885 3.505768 7.930687 29 C 4.217642 7.498821 9.567394 3.506602 6.889049 30 C 5.070201 8.573669 10.537621 2.591244 7.957281 31 C 6.469863 9.704569 11.673153 1.157465 9.278293 32 H 3.325008 4.972105 6.096202 10.932758 2.140262 33 H 2.945205 2.741989 4.156934 9.416534 2.159467 34 H 4.039392 3.306868 3.916439 11.073488 2.190109 35 H 2.798508 5.294897 7.175582 9.317543 2.829823 36 H 4.063078 5.511929 6.989033 11.063085 2.770566 37 H 3.260637 6.391979 7.985918 10.147342 3.500255 38 H 3.785162 1.939530 4.073106 9.695228 1.941838 39 H 5.283137 3.548279 4.969608 11.525008 2.716206 40 H 7.563693 6.044643 5.772669 15.036530 4.718821 41 H 7.581034 5.292651 5.856651 13.993369 4.713444 42 H 6.381450 3.225869 2.149558 12.822556 4.015808 43 H 3.352698 7.361568 8.691957 7.729666 5.837564 44 H 7.104137 2.100441 2.149791 11.865725 4.966004 45 H 4.102060 8.321338 9.927766 5.627698 7.128965 46 H 2.454163 5.734693 7.876239 5.645876 4.812106 47 H 5.842126 9.705224 11.457126 3.487609 8.911069 48 H 4.846326 7.621384 9.751892 3.488861 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907445 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823983 4.481741 17 C 3.571355 3.638558 1.393810 3.636537 4.924493 18 C 3.676961 4.442306 5.911485 4.281162 2.220129 19 C 4.429438 4.394268 2.446961 4.843543 5.816904 20 C 4.741255 4.799343 2.435528 4.689836 6.172156 21 C 4.906915 2.534533 3.630137 6.128937 5.435026 22 C 3.915957 4.588360 6.198478 4.752755 2.437039 23 C 5.062658 5.077193 2.789307 5.182691 6.521384 24 C 4.943722 5.557901 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158363 26 C 6.168889 6.702311 8.340931 6.600384 4.727595 27 C 5.221936 5.789621 7.053472 5.390257 4.121437 28 C 7.359261 7.823448 9.441747 7.676884 5.974096 29 C 6.582510 7.054502 8.321381 6.660303 5.505286 30 C 7.540191 7.980323 9.436510 7.705975 6.302365 31 C 8.919210 9.304569 10.739035 9.017142 7.717822 32 H 1.092570 2.819872 2.630471 2.149937 2.108217 33 H 2.801266 1.090904 3.464563 4.149149 2.583526 34 H 2.762398 1.088455 2.830494 4.234386 3.119118 35 H 2.165341 4.181710 3.547704 1.089622 2.745673 36 H 2.173325 4.243844 2.708308 1.091592 3.443731 37 H 2.164220 4.701730 4.016709 1.092077 2.717110 38 H 3.225799 2.420652 2.734208 3.779310 3.761191 39 H 3.766052 3.875920 2.128357 3.651251 4.959472 40 H 5.136660 5.075877 3.422148 5.617397 6.451578 41 H 5.627213 5.708557 3.420823 5.398472 7.033814 42 H 5.097113 2.872669 3.943413 6.407539 5.614303 43 H 4.949953 5.468416 7.200702 5.791723 3.496113 44 H 6.495969 4.465832 5.024069 7.292692 6.998829 45 H 6.352813 6.887972 8.610026 6.898624 4.855073 46 H 4.569970 5.179249 6.204783 4.639675 3.714098 47 H 8.297600 8.730633 10.426663 8.647350 6.869664 48 H 7.045085 7.476947 8.566687 6.994282 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633694 6.827453 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750574 1.389625 8.158219 2.421363 0.000000 21 C 3.761319 4.310898 6.813611 4.518738 4.991468 22 C 6.653458 7.303322 1.365162 8.000755 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908485 7.807552 1.474510 9.259003 9.174054 25 C 4.884926 4.335530 7.259162 5.552320 5.060298 26 C 9.119635 9.163916 2.508819 10.482847 10.526052 27 C 8.102176 7.584413 2.482817 9.406178 8.956617 28 C 10.312644 10.156689 3.777597 11.669501 11.532983 29 C 9.421275 8.751554 3.760970 10.708806 10.114347 30 C 10.451523 9.975814 4.268980 11.775846 11.350074 31 C 11.800742 11.196996 5.702742 13.111170 12.562349 32 H 2.730163 3.848706 4.308640 3.954470 4.809368 33 H 4.129682 4.489619 3.621862 5.458313 5.741267 34 H 2.886231 4.123280 4.772283 4.158207 5.112108 35 H 4.556606 3.852601 4.095675 5.578564 5.003809 36 H 3.369183 3.012595 5.347120 4.151950 3.854500 37 H 4.537840 4.636411 4.297588 5.499074 5.579842 38 H 4.018977 2.901428 4.941873 5.074519 4.220426 39 H 3.346728 1.082510 6.629618 3.863828 2.145742 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833551 2.163827 8.933084 3.395037 1.083093 42 H 3.700229 4.808435 7.078005 4.385726 5.369783 43 H 7.573006 8.342653 2.208949 8.908601 9.588880 44 H 5.769255 4.883564 7.970894 6.332160 5.513939 45 H 9.243972 9.555127 2.738250 10.607682 10.889876 46 H 7.337882 6.623274 2.669538 8.598761 7.985521 47 H 11.244607 11.186994 4.651641 12.609350 12.561418 48 H 9.757889 8.831067 4.627893 10.992468 10.162620 21 22 23 24 25 21 C 0.000000 22 C 6.878602 0.000000 23 C 5.059391 8.842056 0.000000 24 C 7.796857 2.536421 9.799520 0.000000 25 C 2.090658 7.685063 5.603401 7.941576 0.000000 26 C 8.858052 3.024206 11.097966 1.399388 9.079932 27 C 7.926404 3.767808 9.757168 1.398642 7.711919 28 C 9.884339 4.405457 12.201772 2.419770 9.893032 29 C 9.055973 4.948761 10.991048 2.419813 8.649330 30 C 9.976886 5.208545 12.156848 2.794630 9.699906 31 C 11.201773 6.618674 13.431956 4.228409 10.773468 32 H 4.947214 4.215793 4.824633 5.691174 6.037782 33 H 3.195669 3.839074 6.118456 4.637755 3.873897 34 H 2.645965 4.605484 5.097898 6.031649 4.138473 35 H 6.406638 4.861297 5.736606 4.900058 6.528369 36 H 6.159559 5.777530 4.329349 6.398920 6.583053 37 H 7.008448 4.625871 5.935972 5.362742 7.594563 38 H 3.697146 5.684934 5.120543 5.623545 3.160191 39 H 4.698332 7.295130 3.367642 7.440005 4.282999 40 H 5.025306 8.494594 2.159903 9.968126 6.297052 41 H 5.777227 9.439749 2.140102 9.853648 5.528269 42 H 1.080585 6.936344 5.163036 8.177403 3.149565 43 H 7.617169 1.079287 9.813020 2.940813 8.493919 44 H 3.135119 8.509982 6.189966 8.513120 1.080679 45 H 9.031799 2.727616 11.339844 2.159958 9.481620 46 H 7.302276 4.030901 8.852334 2.142500 6.975187 47 H 10.748627 5.065560 13.191736 3.402125 10.819614 48 H 9.362538 5.889195 11.143577 3.402376 8.723522 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731808 4.917610 6.823797 6.153553 7.008334 34 H 7.067731 6.470517 8.280253 7.775350 8.595850 35 H 6.224272 4.701980 7.166595 5.886447 7.024689 36 H 7.680920 6.375570 8.741093 7.614174 8.715068 37 H 6.504467 5.571618 7.605628 6.821251 7.746793 38 H 6.955625 5.255114 7.803170 6.327440 7.532589 39 H 8.826252 7.037788 9.711295 8.112397 9.396679 40 H 11.132493 10.224383 12.368135 11.554368 12.564774 41 H 11.230625 9.507888 12.165837 10.588767 11.876838 42 H 9.167986 8.470858 10.274736 9.656050 10.499842 43 H 2.913651 4.308256 4.247043 5.307075 5.284607 44 H 9.651672 8.133012 10.353625 8.948713 10.033902 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327273 3.265163 0.000000 34 H 9.959637 2.608901 1.777350 0.000000 35 H 8.271473 3.056879 4.254531 4.738789 0.000000 36 H 9.999297 2.498744 4.718847 4.533595 1.773681 37 H 9.061962 2.475386 4.855804 4.874971 1.772258 38 H 8.700244 4.038326 2.603661 3.470057 3.477680 39 H 10.548631 4.311494 4.531879 4.585640 3.549681 40 H 13.927015 4.477944 6.132911 4.635491 6.447285 41 H 13.026633 5.789066 6.596795 6.113128 5.568024 42 H 11.771225 4.910163 3.575971 2.545160 6.840895 43 H 6.623867 5.149574 4.681493 5.390051 5.915655 44 H 11.009823 6.969151 4.770589 5.190582 7.126342 45 H 4.580014 6.836084 5.939964 7.091121 6.682238 46 H 4.595033 5.574954 4.423335 5.960502 3.854278 47 H 2.673219 8.949859 7.714432 9.121568 8.182228 48 H 2.673265 8.047488 6.637763 8.294689 6.107527 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980931 4.814118 0.000000 39 H 3.163262 4.707226 2.416143 0.000000 40 H 4.955232 6.143327 6.051621 4.946092 0.000000 41 H 4.522482 6.287174 4.770827 2.497654 4.292755 42 H 6.428764 7.184698 4.526893 5.369499 4.672722 43 H 6.811776 5.584839 6.680561 8.355611 9.334187 44 H 7.266030 8.341990 3.683773 4.666420 7.111653 45 H 7.984688 6.706369 7.484911 9.329380 11.167923 46 H 5.552156 4.969980 4.337073 6.019831 9.470237 47 H 9.723116 8.513956 8.835250 10.768341 13.269638 48 H 7.863768 7.240251 6.406013 8.085223 11.896549 41 42 43 44 45 41 H 0.000000 42 H 6.244323 0.000000 43 H 10.484357 7.601781 0.000000 44 H 5.792656 4.165204 9.321247 0.000000 45 H 11.664990 9.218172 2.253683 10.135951 0.000000 46 H 8.490681 7.914023 4.778574 7.370047 4.288527 47 H 13.215798 11.090546 4.696744 11.287977 2.452413 48 H 10.533769 10.054166 6.327484 8.902225 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993061928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3339 2976. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000002975 -0.000002285 2 9 0.000000418 -0.000002101 -0.000000534 3 9 -0.000000145 0.000001323 0.000000442 4 8 -0.000000284 0.000001394 0.000000516 5 7 -0.000000039 -0.000001058 0.000002921 6 7 0.000000316 -0.000000204 -0.000001394 7 7 0.000000016 0.000000405 0.000003278 8 7 0.000000142 -0.000000986 0.000005075 9 7 -0.000000328 0.000002232 -0.000000689 10 6 0.000000107 0.000000140 0.000000173 11 6 0.000000100 -0.000000314 -0.000001371 12 6 0.000000191 -0.000001150 0.000001310 13 6 -0.000000103 0.000000490 -0.000000026 14 6 -0.000000035 0.000000874 -0.000002751 15 6 0.000000218 -0.000001028 -0.000001355 16 6 -0.000000101 -0.000000868 0.000000391 17 6 -0.000000419 0.000001890 0.000000514 18 6 -0.000000126 -0.000001167 -0.000001864 19 6 0.000000343 -0.000000427 0.000000169 20 6 -0.000000518 0.000002159 0.000000723 21 6 0.000000206 -0.000001623 0.000003978 22 6 0.000000697 -0.000002637 -0.000001734 23 6 -0.000000333 0.000001081 -0.000000088 24 6 0.000000223 -0.000000404 -0.000001395 25 6 -0.000000463 0.000000282 0.000005244 26 6 0.000000427 -0.000001268 -0.000001677 27 6 -0.000000208 0.000001099 -0.000001016 28 6 0.000000123 -0.000000597 -0.000001349 29 6 -0.000000280 0.000001698 -0.000000623 30 6 -0.000000114 0.000000997 -0.000001196 31 6 -0.000000418 0.000001535 -0.000000662 32 1 0.000000280 -0.000001207 -0.000001887 33 1 0.000000207 -0.000001353 0.000001377 34 1 0.000000361 -0.000002356 0.000000945 35 1 -0.000000285 0.000001950 -0.000002278 36 1 -0.000000170 0.000001484 -0.000002591 37 1 -0.000000039 0.000000688 -0.000003785 38 1 -0.000000313 0.000001525 0.000001751 39 1 -0.000000503 0.000002747 0.000000823 40 1 0.000000213 -0.000001373 -0.000000271 41 1 -0.000000678 0.000003325 0.000000879 42 1 0.000000387 -0.000002759 0.000003511 43 1 0.000000773 -0.000003561 -0.000002150 44 1 -0.000000364 0.000001128 0.000005810 45 1 0.000000510 -0.000002388 -0.000002169 46 1 -0.000000290 0.000001647 -0.000000602 47 1 0.000000297 -0.000001189 -0.000001799 48 1 -0.000000545 0.000002898 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005810 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000068 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= -5.00D-12 DEPred=-3.89D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00065 0.00270 0.00308 0.00352 0.00588 Eigenvalues --- 0.00711 0.01028 0.01340 0.01524 0.01587 Eigenvalues --- 0.01850 0.01953 0.02055 0.02121 0.02149 Eigenvalues --- 0.02173 0.02184 0.02200 0.02218 0.02223 Eigenvalues --- 0.02235 0.02240 0.02266 0.02273 0.02297 Eigenvalues --- 0.02306 0.02312 0.02320 0.02381 0.02524 Eigenvalues --- 0.02540 0.02976 0.03095 0.03668 0.03929 Eigenvalues --- 0.04973 0.05019 0.05478 0.05587 0.05687 Eigenvalues --- 0.05778 0.05975 0.06603 0.07127 0.07505 Eigenvalues --- 0.07627 0.08496 0.08812 0.09404 0.11948 Eigenvalues --- 0.14383 0.14939 0.15719 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16017 0.16023 Eigenvalues --- 0.16102 0.16114 0.16202 0.16677 0.17571 Eigenvalues --- 0.17984 0.19309 0.20985 0.21985 0.22447 Eigenvalues --- 0.22798 0.23162 0.23876 0.24032 0.24352 Eigenvalues --- 0.24590 0.24807 0.24912 0.25009 0.25092 Eigenvalues --- 0.25343 0.25922 0.26409 0.26831 0.27516 Eigenvalues --- 0.28595 0.29633 0.30106 0.31585 0.32288 Eigenvalues --- 0.32550 0.32787 0.34375 0.34581 0.34689 Eigenvalues --- 0.34797 0.34833 0.35014 0.35185 0.35444 Eigenvalues --- 0.35513 0.35561 0.35640 0.35650 0.35692 Eigenvalues --- 0.35712 0.35787 0.35864 0.36217 0.36297 Eigenvalues --- 0.36638 0.41218 0.42252 0.42787 0.43049 Eigenvalues --- 0.43375 0.44686 0.45720 0.46351 0.46725 Eigenvalues --- 0.47056 0.47370 0.47899 0.48073 0.48211 Eigenvalues --- 0.48906 0.49608 0.50344 0.51388 0.52640 Eigenvalues --- 0.52972 0.55262 0.55834 0.56450 0.62045 Eigenvalues --- 0.64117 0.65829 1.30585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.50309161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67037 0.32963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 0.00000 0.00000 1.87161 A21 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 0.00000 0.00000 2.11016 A38 2.18981 0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -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=-8.014310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742078 2.564969 2 9 0 -3.544097 -1.096303 1.742070 3 9 0 -7.012061 -1.095463 -1.396306 4 8 0 -0.865229 0.259261 -1.277706 5 7 0 -2.115871 2.041386 0.698002 6 7 0 1.541443 -1.027592 0.241462 7 7 0 -1.825200 2.732966 -0.428562 8 7 0 -3.466583 3.760627 0.715323 9 7 0 8.631459 0.989079 -1.646315 10 6 0 -1.554563 -0.222011 -0.147390 11 6 0 -0.891109 -1.573624 0.259100 12 6 0 -1.418865 0.803656 1.001174 13 6 0 -3.034122 -0.459188 -0.479889 14 6 0 -0.807397 -2.533727 -0.931426 15 6 0 0.474804 -1.398863 0.874069 16 6 0 -3.958746 -0.882444 0.470410 17 6 0 -3.520394 -0.262424 -1.771218 18 6 0 2.647329 -0.984036 1.066493 19 6 0 -5.295153 -1.103959 0.198067 20 6 0 -4.854912 -0.471519 -2.097408 21 6 0 -3.096840 2.668746 1.361306 22 6 0 2.403785 -1.338305 2.362196 23 6 0 -5.719125 -0.888646 -1.101627 24 6 0 3.943463 -0.568811 0.499214 25 6 0 -2.662895 3.751174 -0.373886 26 6 0 5.124098 -0.627954 1.248140 27 6 0 4.002211 -0.102736 -0.818179 28 6 0 6.330495 -0.227913 0.702067 29 6 0 5.204153 0.298944 -1.375128 30 6 0 6.375554 0.238897 -0.615458 31 6 0 7.623704 0.653831 -1.186138 32 1 0 -1.536249 -2.013686 1.023200 33 1 0 -0.361593 1.030410 1.145498 34 1 0 -1.833008 0.414649 1.929557 35 1 0 -0.149583 -2.126551 -1.698735 36 1 0 -1.795152 -2.698599 -1.365856 37 1 0 -0.410391 -3.497917 -0.606841 38 1 0 -1.056853 1.213256 -1.356947 39 1 0 -2.821387 0.056153 -2.533926 40 1 0 -5.975930 -1.431719 0.973055 41 1 0 -5.224413 -0.316808 -3.103700 42 1 0 -3.499222 2.303510 2.295306 43 1 0 3.089961 -1.379082 3.194278 44 1 0 -2.689071 4.508817 -1.144055 45 1 0 5.108168 -0.995947 2.267387 46 1 0 3.089245 -0.058903 -1.398314 47 1 0 7.239671 -0.278122 1.289761 48 1 0 5.240056 0.660390 -2.396313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099215 3.602082 6.180503 2.939983 0.000000 6 N 2.557090 5.302760 8.709151 3.123448 4.796144 7 N 5.967300 4.725416 6.518966 2.786002 1.353484 8 N 7.173824 4.964875 6.372676 4.795703 2.186438 9 N 9.345741 12.809143 15.783774 9.531820 11.050262 10 C 3.869024 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690741 2.945400 6.374826 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912642 14 C 3.907785 4.086966 6.386123 2.814967 5.029791 15 C 1.746878 4.122685 7.829419 3.029059 4.310210 16 C 5.222999 1.354544 3.585071 3.732191 3.463635 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229186 9.969032 4.402172 5.654825 19 C 6.521447 2.334567 2.343047 4.864207 4.500107 20 C 7.398976 4.104898 2.352476 4.138058 4.650951 21 C 5.973864 3.810593 6.091194 4.213085 1.340094 22 C 1.716314 5.985016 10.141177 5.146607 5.883804 23 C 7.483056 3.586151 1.342122 4.990892 4.980681 24 C 3.981809 7.608317 11.130762 5.192944 6.600619 25 C 7.102603 5.362073 6.591698 4.030131 2.090827 26 C 4.703768 8.694879 12.429723 6.560418 7.735967 27 C 4.972217 8.030492 11.074020 4.902466 6.657852 28 C 6.076777 9.967110 13.534387 7.478990 8.745904 29 C 6.288667 9.391247 12.295556 6.070293 7.804917 30 C 6.760814 10.283004 13.476590 7.271033 8.779434 31 C 8.190624 11.677207 14.741432 8.498591 10.016717 32 H 2.769236 2.321599 6.056539 3.303139 4.109176 33 H 3.306480 3.873905 7.430265 2.592343 2.073600 34 H 3.422994 2.290405 6.337538 3.353696 2.059856 35 H 4.374091 4.941991 6.946093 2.526165 5.194452 36 H 4.778494 3.909650 5.457756 3.101848 5.179751 37 H 3.805949 4.594045 7.069448 3.843609 5.940973 38 H 5.231918 4.596124 6.387193 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333645 3.858013 40 H 6.916784 2.572489 2.607779 5.834775 5.199823 41 H 8.356738 5.187732 2.591753 4.761155 5.447665 42 H 5.871840 3.444825 6.125443 4.887053 2.129260 43 H 2.452044 6.797029 11.099764 6.190827 6.710566 44 H 8.040154 6.362245 7.082360 4.626336 3.132084 45 H 4.433534 8.668778 12.662247 7.058661 7.992190 46 H 4.901231 7.412114 10.154350 3.969085 5.991576 47 H 6.775763 10.824216 14.525662 8.518807 9.656939 48 H 7.110881 9.867803 12.417624 6.219862 8.098864 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670792 12.634137 0.000000 10 C 3.222641 2.980636 4.501277 10.366704 0.000000 11 C 2.493144 4.460059 5.940997 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394835 1.545835 13 C 4.666821 3.413792 4.407084 11.812866 1.534895 14 C 3.026741 5.387657 7.028651 10.100161 2.552841 15 C 1.294509 4.904985 6.494618 8.864854 2.558650 16 C 5.506865 4.293176 4.675502 12.903348 2.568647 17 C 5.500778 3.694424 4.729769 12.216767 2.550087 18 C 1.380420 6.004566 7.746939 6.860199 4.439605 19 C 6.837160 5.211068 5.222587 14.203278 3.858652 20 C 6.833219 4.715180 5.267824 13.572731 3.841501 21 C 6.035779 2.196547 1.321441 12.223750 3.607112 22 C 2.310345 6.499838 7.948114 7.763299 4.817951 23 C 7.385055 5.360200 5.476403 14.483156 4.324182 24 C 2.458987 6.711183 8.584842 5.385873 5.546770 25 C 6.394663 1.319648 1.353654 11.696610 4.131090 26 C 3.742797 7.899358 9.661435 4.826412 6.834969 27 C 2.834356 6.492436 8.547519 4.827817 5.598385 28 C 4.877158 8.749886 10.577871 3.505767 7.930684 29 C 4.217642 7.498817 9.567387 3.506602 6.889047 30 C 5.070201 8.573662 10.537610 2.591244 7.957278 31 C 6.469863 9.704562 11.673140 1.157465 9.278291 32 H 3.325009 4.972104 6.096201 10.932758 2.140261 33 H 2.945199 2.741990 4.156933 9.416523 2.159467 34 H 4.039386 3.306868 3.916439 11.073478 2.190109 35 H 2.798507 5.294897 7.175585 9.317542 2.829825 36 H 4.063078 5.511925 6.989033 11.063085 2.770565 37 H 3.260641 6.391978 7.985918 10.147349 3.500255 38 H 3.785162 1.939529 4.073106 9.695225 1.941838 39 H 5.283140 3.548278 4.969610 11.525012 2.716206 40 H 7.563692 6.044641 5.772668 15.036528 4.718822 41 H 7.581037 5.292649 5.856653 13.993374 4.713444 42 H 6.381443 3.225870 2.149558 12.822540 4.015809 43 H 3.352698 7.361571 8.691956 7.729666 5.837565 44 H 7.104134 2.100440 2.149791 11.865716 4.966002 45 H 4.102061 8.321330 9.927751 5.627697 7.128962 46 H 2.454162 5.734694 7.876239 5.645876 4.812106 47 H 5.842127 9.705214 11.457109 3.487609 8.911066 48 H 4.846326 7.621382 9.751887 3.488861 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907443 3.876693 2.488326 0.000000 16 C 3.151631 3.094453 1.391813 3.823987 4.481740 17 C 3.571355 3.638558 1.393810 3.636540 4.924494 18 C 3.676961 4.442302 5.911484 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843547 5.816903 20 C 4.741255 4.799343 2.435528 4.689839 6.172156 21 C 4.906915 2.534533 3.630138 6.128939 5.435023 22 C 3.915957 4.588359 6.198478 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182695 6.521384 24 C 4.943722 5.557894 7.046797 5.336506 3.586237 25 C 5.647423 3.482279 4.228026 6.576755 6.158363 26 C 6.168890 6.702303 8.340930 6.600387 4.727596 27 C 5.221936 5.789616 7.053472 5.390257 4.121437 28 C 7.359261 7.823438 9.441746 7.676887 5.974097 29 C 6.582509 7.054496 8.321381 6.660303 5.505286 30 C 7.540191 7.980315 9.436509 7.705977 6.302365 31 C 8.919210 9.304560 10.739034 9.017143 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583525 34 H 2.762396 1.088455 2.830494 4.234385 3.119115 35 H 2.165341 4.181709 3.547710 1.089622 2.745671 36 H 2.173325 4.243844 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420652 2.734208 3.779310 3.761193 39 H 3.766052 3.875920 2.128356 3.651252 4.959474 40 H 5.136660 5.075877 3.422148 5.617401 6.451577 41 H 5.627214 5.708557 3.420823 5.398475 7.033816 42 H 5.097114 2.872669 3.943416 6.407541 5.614300 43 H 4.949953 5.468416 7.200702 5.791722 3.496113 44 H 6.495968 4.465831 5.024067 7.292690 6.998829 45 H 6.352814 6.887962 8.610024 6.898629 4.855073 46 H 4.569969 5.179247 6.204784 4.639672 3.714097 47 H 8.297600 8.730623 10.426661 8.647354 6.869664 48 H 7.045084 7.476943 8.566688 6.994281 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158220 2.421363 0.000000 21 C 3.761320 4.310900 6.813605 4.518740 4.991470 22 C 6.653455 7.303324 1.365162 8.000752 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908483 7.807554 1.474510 9.259001 9.174056 25 C 4.884924 4.335529 7.259159 5.552318 5.060297 26 C 9.119632 9.163917 2.508819 10.482844 10.526053 27 C 8.102175 7.584416 2.482817 9.406178 8.956620 28 C 10.312641 10.156690 3.777598 11.669498 11.532985 29 C 9.421274 8.751557 3.760970 10.708806 10.114351 30 C 10.451520 9.975816 4.268980 11.775844 11.350077 31 C 11.800739 11.196998 5.702742 13.111168 12.562352 32 H 2.730161 3.848704 4.308640 3.954468 4.809366 33 H 4.129681 4.489619 3.621857 5.458313 5.741267 34 H 2.886230 4.123279 4.772276 4.158206 5.112107 35 H 4.556612 3.852608 4.095673 5.578570 5.003818 36 H 3.369188 3.012595 5.347119 4.151956 3.854502 37 H 4.537840 4.636412 4.297591 5.499075 5.579843 38 H 4.018977 2.901429 4.941874 5.074519 4.220427 39 H 3.346728 1.082510 6.629621 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700232 4.808438 7.077997 4.385730 5.369787 43 H 7.573004 8.342654 2.208949 8.908598 9.588880 44 H 5.769252 4.883561 7.970892 6.332157 5.513936 45 H 9.243967 9.555128 2.738250 10.607678 10.889877 46 H 7.337883 6.623278 2.669538 8.598762 7.985525 47 H 11.244603 11.186995 4.651642 12.609347 12.561419 48 H 9.757889 8.831071 4.627893 10.992469 10.162625 21 22 23 24 25 21 C 0.000000 22 C 6.878598 0.000000 23 C 5.059393 8.842055 0.000000 24 C 7.796848 2.536421 9.799520 0.000000 25 C 2.090657 7.685063 5.603399 7.941571 0.000000 26 C 8.858039 3.024205 11.097966 1.399388 9.079923 27 C 7.926398 3.767808 9.757170 1.398642 7.711917 28 C 9.884325 4.405457 12.201772 2.419770 9.893022 29 C 9.055965 4.948761 10.991050 2.419813 8.649325 30 C 9.976874 5.208545 12.156849 2.794629 9.699898 31 C 11.201760 6.618673 13.431957 4.228409 10.773459 32 H 4.947215 4.215794 4.824630 5.691174 6.037781 33 H 3.195668 3.839073 6.118456 4.637747 3.873897 34 H 2.645965 4.605480 5.097897 6.031641 4.138473 35 H 6.406640 4.861294 5.736614 4.900057 6.528370 36 H 6.159561 5.777530 4.329354 6.398921 6.583051 37 H 7.008448 4.625872 5.935973 5.362748 7.594562 38 H 3.697147 5.684937 5.120543 5.623545 3.160191 39 H 4.698334 7.295132 3.367642 7.440008 4.282998 40 H 5.025307 8.494590 2.159903 9.968124 6.297049 41 H 5.777229 9.439751 2.140102 9.853651 5.528268 42 H 1.080585 6.936339 5.163040 8.177392 3.149564 43 H 7.617165 1.079287 9.813018 2.940813 8.493921 44 H 3.135119 8.509983 6.189962 8.513116 1.080679 45 H 9.031783 2.727615 11.339843 2.159958 9.481609 46 H 7.302274 4.030901 8.852337 2.142500 6.975189 47 H 10.748610 5.065560 13.191735 3.402125 10.819601 48 H 9.362533 5.889196 11.143580 3.402376 8.723520 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073275 7.518860 8.387846 33 H 5.731798 4.917604 6.823786 6.153546 7.008324 34 H 7.067720 6.470511 8.280242 7.775343 8.595841 35 H 6.224273 4.701978 7.166596 5.886445 7.024688 36 H 7.680922 6.375568 8.741095 7.614173 8.715069 37 H 6.504476 5.571622 7.605637 6.821255 7.746800 38 H 6.955623 5.255115 7.803168 6.327440 7.532586 39 H 8.826254 7.037792 9.711298 8.112402 9.396683 40 H 11.132489 10.224383 12.368132 11.554368 12.564772 41 H 11.230628 9.507893 12.165841 10.588773 11.876843 42 H 9.167971 8.470850 10.274720 9.656040 10.499828 43 H 2.913650 4.308256 4.247042 5.307076 5.284607 44 H 9.651664 8.133011 10.353615 8.948710 10.033895 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327263 3.265164 0.000000 34 H 9.959627 2.608901 1.777350 0.000000 35 H 8.271473 3.056879 4.254528 4.738788 0.000000 36 H 9.999297 2.498745 4.718846 4.533596 1.773682 37 H 9.061969 2.475385 4.855803 4.874970 1.772259 38 H 8.700242 4.038326 2.603661 3.470057 3.477681 39 H 10.548634 4.311492 4.531879 4.585640 3.549687 40 H 13.927013 4.477943 6.132911 4.635490 6.447292 41 H 13.026638 5.789064 6.596795 6.113128 5.568033 42 H 11.771210 4.910164 3.575970 2.545160 6.840898 43 H 6.623867 5.149575 4.681493 5.390049 5.915651 44 H 11.009815 6.969149 4.770589 5.190582 7.126343 45 H 4.580014 6.836085 5.939953 7.091110 6.682240 46 H 4.595033 5.574953 4.423331 5.960499 3.854274 47 H 2.673218 8.949861 7.714420 9.121556 8.182229 48 H 2.673265 8.047488 6.637756 8.294683 6.107525 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163259 4.707227 2.416143 0.000000 40 H 4.955239 6.143328 6.051621 4.946092 0.000000 41 H 4.522484 6.287176 4.770828 2.497654 4.292754 42 H 6.428768 7.184699 4.526894 5.369502 4.672725 43 H 6.811775 5.584839 6.680564 8.355613 9.334183 44 H 7.266025 8.341989 3.683772 4.666418 7.111650 45 H 7.984692 6.706379 7.484909 9.329382 11.167919 46 H 5.552151 4.969980 4.337076 6.019836 9.470238 47 H 9.723119 8.513966 8.835247 10.768343 13.269634 48 H 7.863765 7.240254 6.406013 8.085228 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244327 0.000000 43 H 10.484359 7.601775 0.000000 44 H 5.792653 4.165204 9.321250 0.000000 45 H 11.664992 9.218154 2.253681 10.135941 0.000000 46 H 8.490687 7.914020 4.778575 7.370050 4.288527 47 H 13.215801 11.090527 4.696743 11.287965 2.452414 48 H 10.533775 10.054159 6.327485 8.902224 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995029420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2248 2048. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000519 -0.000002914 -0.000002137 2 9 0.000000374 -0.000002123 -0.000000535 3 9 -0.000000210 0.000001296 0.000000377 4 8 -0.000000306 0.000001367 0.000000547 5 7 0.000000068 -0.000000963 0.000002918 6 7 0.000000020 -0.000000339 -0.000001302 7 7 -0.000000136 0.000000515 0.000003517 8 7 0.000000073 -0.000001018 0.000005075 9 7 -0.000000357 0.000002171 -0.000000669 10 6 0.000000133 0.000000099 0.000000208 11 6 0.000000211 -0.000000363 -0.000001431 12 6 0.000000223 -0.000001227 0.000001327 13 6 -0.000000049 0.000000483 0.000000094 14 6 -0.000000076 0.000000981 -0.000002654 15 6 0.000000397 -0.000000925 -0.000001610 16 6 0.000000148 -0.000000822 0.000000437 17 6 -0.000000489 0.000001914 0.000000391 18 6 0.000000086 -0.000001147 -0.000001836 19 6 0.000000042 -0.000000466 -0.000000049 20 6 -0.000000430 0.000002178 0.000000668 21 6 0.000000091 -0.000001649 0.000003845 22 6 0.000000603 -0.000002619 -0.000001815 23 6 -0.000000229 0.000001050 0.000000155 24 6 0.000000180 -0.000000433 -0.000001383 25 6 -0.000000266 0.000000293 0.000005076 26 6 0.000000390 -0.000001270 -0.000001706 27 6 -0.000000180 0.000001121 -0.000000938 28 6 0.000000130 -0.000000605 -0.000001596 29 6 -0.000000217 0.000001757 -0.000000605 30 6 -0.000000096 0.000000947 -0.000001075 31 6 -0.000000423 0.000001590 -0.000000709 32 1 0.000000266 -0.000001253 -0.000001867 33 1 0.000000203 -0.000001345 0.000001370 34 1 0.000000361 -0.000002347 0.000000981 35 1 -0.000000297 0.000001927 -0.000002294 36 1 -0.000000212 0.000001462 -0.000002607 37 1 -0.000000002 0.000000675 -0.000003815 38 1 -0.000000331 0.000001517 0.000001742 39 1 -0.000000526 0.000002775 0.000000805 40 1 0.000000262 -0.000001380 -0.000000241 41 1 -0.000000644 0.000003326 0.000000902 42 1 0.000000389 -0.000002801 0.000003503 43 1 0.000000780 -0.000003551 -0.000002105 44 1 -0.000000399 0.000001178 0.000005841 45 1 0.000000518 -0.000002438 -0.000002146 46 1 -0.000000319 0.000001705 -0.000000613 47 1 0.000000287 -0.000001247 -0.000001789 48 1 -0.000000558 0.000002921 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001593 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 0.000000057 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= 4.55D-13 DEPred=-8.01D-12 R=-5.67D-02 Trust test=-5.67D-02 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00180 0.00298 0.00385 0.00602 Eigenvalues --- 0.00717 0.01030 0.01249 0.01527 0.01607 Eigenvalues --- 0.01842 0.01917 0.02062 0.02122 0.02144 Eigenvalues --- 0.02174 0.02186 0.02201 0.02215 0.02224 Eigenvalues --- 0.02234 0.02239 0.02266 0.02273 0.02301 Eigenvalues --- 0.02305 0.02312 0.02323 0.02372 0.02519 Eigenvalues --- 0.02541 0.02939 0.03066 0.03469 0.03916 Eigenvalues --- 0.04943 0.05098 0.05504 0.05591 0.05696 Eigenvalues --- 0.05850 0.05973 0.06613 0.07109 0.07554 Eigenvalues --- 0.07678 0.08478 0.08728 0.09436 0.12497 Eigenvalues --- 0.14502 0.15093 0.15832 0.15989 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16017 0.16025 Eigenvalues --- 0.16105 0.16167 0.16229 0.16634 0.17677 Eigenvalues --- 0.18094 0.19335 0.21234 0.21975 0.22439 Eigenvalues --- 0.22779 0.23182 0.23874 0.24040 0.24269 Eigenvalues --- 0.24620 0.24815 0.24982 0.25000 0.25106 Eigenvalues --- 0.25436 0.25921 0.26307 0.26887 0.27421 Eigenvalues --- 0.28564 0.29625 0.30185 0.31542 0.32228 Eigenvalues --- 0.32558 0.33053 0.34522 0.34629 0.34658 Eigenvalues --- 0.34714 0.34865 0.34947 0.35081 0.35502 Eigenvalues --- 0.35514 0.35556 0.35629 0.35651 0.35676 Eigenvalues --- 0.35713 0.35802 0.35978 0.36234 0.36272 Eigenvalues --- 0.37226 0.41261 0.42210 0.42587 0.42909 Eigenvalues --- 0.43345 0.44063 0.46018 0.46351 0.46761 Eigenvalues --- 0.47162 0.47728 0.47938 0.48161 0.48686 Eigenvalues --- 0.49031 0.49450 0.51270 0.52593 0.52668 Eigenvalues --- 0.53162 0.55338 0.56298 0.59619 0.61799 Eigenvalues --- 0.63900 0.67331 1.30495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.17649785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57077 0.42923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 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-3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 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 0.000007 0.000004 NO Predicted change in Energy=-4.693923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748014 -1.742067 2.564974 2 9 0 -3.544102 -1.096309 1.742067 3 9 0 -7.012055 -1.095472 -1.396321 4 8 0 -0.865227 0.259266 -1.277699 5 7 0 -2.115878 2.041387 0.698007 6 7 0 1.541443 -1.027589 0.241463 7 7 0 -1.825203 2.732969 -0.428555 8 7 0 -3.466588 3.760629 0.715327 9 7 0 8.631461 0.989065 -1.646327 10 6 0 -1.554563 -0.222009 -0.147386 11 6 0 -0.891108 -1.573621 0.259104 12 6 0 -1.418871 0.803657 1.001180 13 6 0 -3.034121 -0.459188 -0.479890 14 6 0 -0.807396 -2.533724 -0.931421 15 6 0 0.474805 -1.398858 0.874073 16 6 0 -3.958747 -0.882449 0.470406 17 6 0 -3.520390 -0.262423 -1.771219 18 6 0 2.647330 -0.984032 1.066494 19 6 0 -5.295153 -1.103966 0.198058 20 6 0 -4.854906 -0.471520 -2.097414 21 6 0 -3.096848 2.668746 1.361309 22 6 0 2.403787 -1.338296 2.362199 23 6 0 -5.719121 -0.888652 -1.101637 24 6 0 3.943464 -0.568810 0.499212 25 6 0 -2.662898 3.751178 -0.373879 26 6 0 5.124100 -0.627955 1.248138 27 6 0 4.002211 -0.102737 -0.818181 28 6 0 6.330498 -0.227917 0.702062 29 6 0 5.204154 0.298940 -1.375132 30 6 0 6.375556 0.238891 -0.615464 31 6 0 7.623706 0.653820 -1.186147 32 1 0 -1.536247 -2.013684 1.023205 33 1 0 -0.361600 1.030412 1.145509 34 1 0 -1.833018 0.414649 1.929561 35 1 0 -0.149584 -2.126546 -1.698731 36 1 0 -1.795152 -2.698599 -1.365849 37 1 0 -0.410386 -3.497913 -0.606836 38 1 0 -1.056853 1.213261 -1.356939 39 1 0 -2.821381 0.056158 -2.533925 40 1 0 -5.975931 -1.431729 0.973044 41 1 0 -5.224404 -0.316808 -3.103707 42 1 0 -3.499233 2.303510 2.295308 43 1 0 3.089963 -1.379071 3.194281 44 1 0 -2.689071 4.508821 -1.144047 45 1 0 5.108171 -0.995947 2.267384 46 1 0 3.089244 -0.058902 -1.398315 47 1 0 7.239674 -0.278128 1.289754 48 1 0 5.240056 0.660384 -2.396318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417741 0.000000 3 F 8.736625 4.677198 0.000000 4 O 4.623204 4.258279 6.295465 0.000000 5 N 5.099212 3.602086 6.180506 2.939983 0.000000 6 N 2.557090 5.302764 8.709150 3.123446 4.796149 7 N 5.967295 4.725419 6.518970 2.786002 1.353484 8 N 7.173822 4.964881 6.372685 4.795704 2.186438 9 N 9.345741 12.809150 15.783770 9.531819 11.050275 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690739 2.945401 6.374826 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086962 6.386117 2.814968 5.029791 15 C 1.746878 4.122689 7.829419 3.029056 4.310211 16 C 5.223003 1.354544 3.585072 3.732191 3.463637 17 C 6.261884 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229192 9.969032 4.402169 5.654829 19 C 6.521452 2.334567 2.343047 4.864207 4.500110 20 C 7.398977 4.104898 2.352475 4.138057 4.650952 21 C 5.973863 3.810598 6.091200 4.213086 1.340094 22 C 1.716314 5.985023 10.141179 5.146602 5.883805 23 C 7.483060 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608324 11.130761 5.192941 6.600627 25 C 7.102599 5.362078 6.591705 4.030131 2.090827 26 C 4.703768 8.694886 12.429722 6.560415 7.735975 27 C 4.972217 8.030498 11.074016 4.902464 6.657860 28 C 6.076777 9.967118 13.534385 7.478988 8.745914 29 C 6.288667 9.391252 12.295552 6.070292 7.804927 30 C 6.760815 10.283011 13.476587 7.271032 8.779444 31 C 8.190624 11.677214 14.741428 8.498590 10.016729 32 H 2.769237 2.321599 6.056542 3.303139 4.109175 33 H 3.306473 3.873906 7.430265 2.592343 2.073600 34 H 3.422995 2.290406 6.337538 3.353696 2.059856 35 H 4.374093 4.941987 6.946083 2.526165 5.194452 36 H 4.778495 3.909642 5.457749 3.101853 5.179752 37 H 3.805952 4.594042 7.069444 3.843609 5.940973 38 H 5.231913 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858012 40 H 6.916790 2.572489 2.607779 5.834775 5.199826 41 H 8.356739 5.187733 2.591752 4.761155 5.447665 42 H 5.871841 3.444830 6.125449 4.887054 2.129260 43 H 2.452044 6.797036 11.099767 6.190822 6.710566 44 H 8.040149 6.362250 7.082368 4.626337 3.132084 45 H 4.433534 8.668786 12.662248 7.058658 7.992197 46 H 4.901231 7.412118 10.154346 3.969083 5.991584 47 H 6.775763 10.824224 14.525662 8.518805 9.656949 48 H 7.110881 9.867807 12.417618 6.219862 8.098875 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670801 12.634151 0.000000 10 C 3.222642 2.980636 4.501279 10.366707 0.000000 11 C 2.493144 4.460059 5.940998 10.043771 1.559572 12 C 3.562877 2.435465 3.608121 10.394847 1.545835 13 C 4.666821 3.413793 4.407088 11.812866 1.534895 14 C 3.026739 5.387658 7.028652 10.100156 2.552841 15 C 1.294508 4.904984 6.494619 8.864853 2.558650 16 C 5.506866 4.293179 4.675508 12.903351 2.568647 17 C 5.500775 3.694425 4.729773 12.216763 2.550087 18 C 1.380420 6.004567 7.746943 6.860199 4.439605 19 C 6.837161 5.211071 5.222595 14.203278 3.858652 20 C 6.833216 4.715182 5.267829 13.572726 3.841501 21 C 6.035785 2.196547 1.321441 12.223765 3.607113 22 C 2.310345 6.499836 7.948114 7.763299 4.817951 23 C 7.385054 5.360202 5.476410 14.483153 4.324182 24 C 2.458987 6.711186 8.584848 5.385873 5.546771 25 C 6.394666 1.319648 1.353654 11.696621 4.131091 26 C 3.742797 7.899362 9.661443 4.826412 6.834971 27 C 2.834356 6.492441 8.547526 4.827816 5.598387 28 C 4.877158 8.749892 10.577881 3.505767 7.930686 29 C 4.217642 7.498824 9.567396 3.506602 6.889049 30 C 5.070201 8.573670 10.537620 2.591244 7.957281 31 C 6.469863 9.704571 11.673152 1.157465 9.278293 32 H 3.325008 4.972104 6.096203 10.932757 2.140262 33 H 2.945207 2.741990 4.156933 9.416538 2.159467 34 H 4.039395 3.306868 3.916439 11.073492 2.190109 35 H 2.798506 5.294897 7.175585 9.317539 2.829824 36 H 4.063077 5.511928 6.989035 11.063082 2.770566 37 H 3.260637 6.391978 7.985920 10.147340 3.500255 38 H 3.785161 1.939529 4.073106 9.695227 1.941838 39 H 5.283136 3.548277 4.969611 11.525005 2.716206 40 H 7.563694 6.044645 5.772677 15.036531 4.718822 41 H 7.581034 5.292651 5.856657 13.993365 4.713444 42 H 6.381451 3.225870 2.149558 12.822557 4.015810 43 H 3.352698 7.361567 8.691955 7.729666 5.837564 44 H 7.104135 2.100440 2.149791 11.865725 4.966004 45 H 4.102060 8.321333 9.927758 5.627697 7.128964 46 H 2.454163 5.734699 7.876245 5.645876 4.812107 47 H 5.842126 9.705220 11.457119 3.487609 8.911068 48 H 4.846326 7.621390 9.751897 3.488861 7.211322 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076667 0.000000 15 C 1.508127 2.907445 3.876694 2.488326 0.000000 16 C 3.151631 3.094454 1.391813 3.823982 4.481742 17 C 3.571356 3.638558 1.393810 3.636538 4.924494 18 C 3.676960 4.442307 5.911485 4.281162 2.220129 19 C 4.429438 4.394268 2.446961 4.843542 5.816904 20 C 4.741255 4.799343 2.435528 4.689836 6.172156 21 C 4.906916 2.534533 3.630141 6.128939 5.435026 22 C 3.915957 4.588361 6.198479 4.752754 2.437039 23 C 5.062658 5.077194 2.789307 5.182690 6.521385 24 C 4.943722 5.557903 7.046797 5.336504 3.586237 25 C 5.647423 3.482279 4.228029 6.576757 6.158363 26 C 6.168889 6.702311 8.340931 6.600385 4.727595 27 C 5.221936 5.789625 7.053472 5.390255 4.121437 28 C 7.359261 7.823448 9.441747 7.676884 5.974096 29 C 6.582509 7.054506 8.321381 6.660300 5.505286 30 C 7.540190 7.980325 9.436509 7.705973 6.302365 31 C 8.919210 9.304572 10.739034 9.017140 7.717822 32 H 1.092570 2.819871 2.630471 2.149937 2.108218 33 H 2.801265 1.090904 3.464564 4.149149 2.583526 34 H 2.762397 1.088455 2.830493 4.234385 3.119120 35 H 2.165341 4.181710 3.547705 1.089622 2.745672 36 H 2.173325 4.243844 2.708307 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717110 38 H 3.225799 2.420652 2.734208 3.779311 3.761190 39 H 3.766052 3.875920 2.128356 3.651252 4.959472 40 H 5.136660 5.075878 3.422148 5.617395 6.451579 41 H 5.627214 5.708557 3.420823 5.398472 7.033815 42 H 5.097115 2.872669 3.943419 6.407542 5.614304 43 H 4.949953 5.468417 7.200703 5.791722 3.496114 44 H 6.495969 4.465831 5.024070 7.292692 6.998828 45 H 6.352814 6.887970 8.610025 6.898626 4.855073 46 H 4.569969 5.179256 6.204783 4.639670 3.714097 47 H 8.297600 8.730633 10.426663 8.647351 6.869664 48 H 7.045084 7.476953 8.566688 6.994278 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633694 6.827453 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750575 1.389625 8.158219 2.421363 0.000000 21 C 3.761325 4.310902 6.813610 4.518745 4.991474 22 C 6.653459 7.303323 1.365162 8.000756 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908486 7.807551 1.474510 9.259003 9.174053 25 C 4.884929 4.335532 7.259160 5.552324 5.060301 26 C 9.119635 9.163915 2.508819 10.482848 10.526051 27 C 8.102176 7.584412 2.482817 9.406178 8.956615 28 C 10.312645 10.156688 3.777598 11.669501 11.532982 29 C 9.421276 8.751553 3.760970 10.708806 10.114345 30 C 10.451523 9.975812 4.268980 11.775845 11.350072 31 C 11.800742 11.196994 5.702742 13.111169 12.562347 32 H 2.730163 3.848707 4.308640 3.954470 4.809369 33 H 4.129682 4.489619 3.621863 5.458313 5.741267 34 H 2.886230 4.123278 4.772286 4.158206 5.112106 35 H 4.556606 3.852602 4.095673 5.578563 5.003810 36 H 3.369181 3.012594 5.347119 4.151948 3.854499 37 H 4.537838 4.636411 4.297588 5.499072 5.579842 38 H 4.018977 2.901428 4.941872 5.074520 4.220426 39 H 3.346728 1.082510 6.629617 3.863828 2.145742 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833552 2.163827 8.933083 3.395037 1.083093 42 H 3.700237 4.808440 7.078005 4.385736 5.369790 43 H 7.573008 8.342653 2.208949 8.908603 9.588881 44 H 5.769257 4.883565 7.970892 6.332163 5.513941 45 H 9.243972 9.555126 2.738250 10.607683 10.889875 46 H 7.337883 6.623273 2.669538 8.598761 7.985519 47 H 11.244607 11.186992 4.651642 12.609350 12.561416 48 H 9.757890 8.831066 4.627893 10.992468 10.162618 21 22 23 24 25 21 C 0.000000 22 C 6.878601 0.000000 23 C 5.059397 8.842057 0.000000 24 C 7.796857 2.536421 9.799519 0.000000 25 C 2.090657 7.685061 5.603405 7.941574 0.000000 26 C 8.858049 3.024206 11.097966 1.399388 9.079927 27 C 7.926407 3.767808 9.757167 1.398642 7.711922 28 C 9.884337 4.405457 12.201771 2.419770 9.893029 29 C 9.055977 4.948761 10.991047 2.419813 8.649333 30 C 9.976886 5.208545 12.156847 2.794630 9.699906 31 C 11.201773 6.618674 13.431954 4.228409 10.773468 32 H 4.947216 4.215794 4.824633 5.691174 6.037782 33 H 3.195667 3.839073 6.118456 4.637757 3.873897 34 H 2.645965 4.605487 5.097897 6.031652 4.138473 35 H 6.406640 4.861296 5.736606 4.900056 6.528370 36 H 6.159562 5.777530 4.329348 6.398919 6.583054 37 H 7.008449 4.625871 5.935970 5.362742 7.594564 38 H 3.697146 5.684933 5.120543 5.623544 3.160191 39 H 4.698335 7.295129 3.367642 7.440003 4.282999 40 H 5.025313 8.494596 2.159903 9.968127 6.297056 41 H 5.777232 9.439749 2.140102 9.853646 5.528272 42 H 1.080585 6.936344 5.163045 8.177403 3.149565 43 H 7.617168 1.079287 9.813021 2.940813 8.493917 44 H 3.135119 8.509979 6.189969 8.513118 1.080679 45 H 9.031793 2.727615 11.339844 2.159958 9.481613 46 H 7.302282 4.030901 8.852333 2.142500 6.975193 47 H 10.748622 5.065560 13.191735 3.402125 10.819608 48 H 9.362544 5.889195 11.143575 3.402376 8.723528 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731807 4.917616 6.823797 6.153559 7.008338 34 H 7.067733 6.470523 8.280255 7.775356 8.595855 35 H 6.224272 4.701976 7.166594 5.886443 7.024686 36 H 7.680920 6.375567 8.741093 7.614171 8.715066 37 H 6.504470 5.571616 7.605630 6.821248 7.746792 38 H 6.955622 5.255115 7.803168 6.327441 7.532588 39 H 8.826249 7.037786 9.711292 8.112395 9.396677 40 H 11.132494 10.224384 12.368136 11.554369 12.564775 41 H 11.230623 9.507886 12.165835 10.588765 11.876836 42 H 9.167983 8.470861 10.274734 9.656053 10.499842 43 H 2.913651 4.308256 4.247043 5.307076 5.284607 44 H 9.651666 8.133014 10.353620 8.948715 10.033901 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327277 3.265161 0.000000 34 H 9.959641 2.608899 1.777350 0.000000 35 H 8.271470 3.056879 4.254532 4.738789 0.000000 36 H 9.999294 2.498744 4.718847 4.533594 1.773682 37 H 9.061960 2.475386 4.855803 4.874970 1.772259 38 H 8.700244 4.038326 2.603662 3.470057 3.477682 39 H 10.548628 4.311495 4.531879 4.585639 3.549682 40 H 13.927015 4.477944 6.132912 4.635490 6.447284 41 H 13.026630 5.789067 6.596796 6.113127 5.568025 42 H 11.771226 4.910165 3.575969 2.545160 6.840898 43 H 6.623867 5.149575 4.681492 5.390055 5.915653 44 H 11.009822 6.969151 4.770589 5.190582 7.126343 45 H 4.580014 6.836085 5.939960 7.091121 6.682239 46 H 4.595033 5.574953 4.423344 5.960509 3.854272 47 H 2.673218 8.949860 7.714431 9.121570 8.182227 48 H 2.673265 8.047487 6.637771 8.294696 6.107522 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980931 4.814118 0.000000 39 H 3.163263 4.707227 2.416142 0.000000 40 H 4.955229 6.143324 6.051622 4.946092 0.000000 41 H 4.522482 6.287174 4.770828 2.497654 4.292754 42 H 6.428768 7.184700 4.526894 5.369503 4.672732 43 H 6.811776 5.584839 6.680559 8.355610 9.334190 44 H 7.266030 8.341990 3.683772 4.666420 7.111657 45 H 7.984690 6.706374 7.484907 9.329378 11.167925 46 H 5.552150 4.969975 4.337076 6.019829 9.470238 47 H 9.723116 8.513959 8.835247 10.768338 13.269639 48 H 7.863763 7.240247 6.406016 8.085220 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244329 0.000000 43 H 10.484358 7.601780 0.000000 44 H 5.792658 4.165204 9.321245 0.000000 45 H 11.664989 9.218166 2.253682 10.135942 0.000000 46 H 8.490679 7.914030 4.778575 7.370053 4.288527 47 H 13.215796 11.090542 4.696743 11.287970 2.452413 48 H 10.533766 10.054172 6.327485 8.902231 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991534821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2417 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000624 -0.000002960 -0.000002182 2 9 0.000000424 -0.000002113 -0.000000450 3 9 -0.000000266 0.000001321 0.000000405 4 8 -0.000000326 0.000001401 0.000000546 5 7 -0.000000031 -0.000000960 0.000002984 6 7 0.000000356 -0.000000129 -0.000001443 7 7 -0.000000119 0.000000348 0.000003497 8 7 0.000000041 -0.000000950 0.000005108 9 7 -0.000000450 0.000002202 -0.000000594 10 6 -0.000000026 0.000000085 0.000000206 11 6 0.000000042 -0.000000271 -0.000001495 12 6 0.000000186 -0.000001180 0.000001285 13 6 -0.000000140 0.000000425 0.000000109 14 6 -0.000000086 0.000000949 -0.000002682 15 6 0.000000100 -0.000001103 -0.000001389 16 6 0.000000028 -0.000000759 -0.000000008 17 6 -0.000000285 0.000001857 0.000000691 18 6 0.000000123 -0.000001196 -0.000001671 19 6 0.000000246 -0.000000415 0.000000075 20 6 -0.000000518 0.000002170 0.000000648 21 6 0.000000341 -0.000001739 0.000003874 22 6 0.000000639 -0.000002614 -0.000001885 23 6 -0.000000202 0.000001044 0.000000202 24 6 0.000000165 -0.000000434 -0.000001413 25 6 -0.000000359 0.000000327 0.000005066 26 6 0.000000283 -0.000001265 -0.000001729 27 6 -0.000000221 0.000001033 -0.000000852 28 6 0.000000129 -0.000000631 -0.000001325 29 6 -0.000000405 0.000001733 -0.000000727 30 6 -0.000000206 0.000000934 -0.000001035 31 6 -0.000000045 0.000001668 -0.000000902 32 1 0.000000314 -0.000001239 -0.000001888 33 1 0.000000214 -0.000001343 0.000001384 34 1 0.000000397 -0.000002321 0.000000945 35 1 -0.000000280 0.000001929 -0.000002291 36 1 -0.000000162 0.000001480 -0.000002591 37 1 -0.000000009 0.000000653 -0.000003799 38 1 -0.000000298 0.000001504 0.000001726 39 1 -0.000000531 0.000002749 0.000000788 40 1 0.000000236 -0.000001358 -0.000000268 41 1 -0.000000677 0.000003332 0.000000850 42 1 0.000000404 -0.000002758 0.000003486 43 1 0.000000724 -0.000003558 -0.000002183 44 1 -0.000000403 0.000001163 0.000005811 45 1 0.000000526 -0.000002409 -0.000002162 46 1 -0.000000289 0.000001675 -0.000000629 47 1 0.000000317 -0.000001197 -0.000001791 48 1 -0.000000525 0.000002923 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005811 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000051 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= 1.64D-11 DEPred=-4.69D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00291 0.00301 0.00357 0.00605 Eigenvalues --- 0.00730 0.01005 0.01294 0.01533 0.01588 Eigenvalues --- 0.01851 0.01943 0.02053 0.02122 0.02147 Eigenvalues --- 0.02174 0.02185 0.02204 0.02218 0.02223 Eigenvalues --- 0.02234 0.02239 0.02266 0.02273 0.02299 Eigenvalues --- 0.02306 0.02312 0.02321 0.02382 0.02519 Eigenvalues --- 0.02537 0.02934 0.03044 0.03686 0.03916 Eigenvalues --- 0.04965 0.05037 0.05502 0.05588 0.05684 Eigenvalues --- 0.05799 0.06016 0.06144 0.07034 0.07374 Eigenvalues --- 0.07657 0.08429 0.08767 0.09412 0.12299 Eigenvalues --- 0.14543 0.15046 0.15744 0.15989 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16017 0.16023 Eigenvalues --- 0.16104 0.16142 0.16162 0.16644 0.17518 Eigenvalues --- 0.18396 0.19113 0.20843 0.21976 0.22435 Eigenvalues --- 0.22777 0.23174 0.23900 0.23990 0.24334 Eigenvalues --- 0.24621 0.24857 0.24930 0.25007 0.25110 Eigenvalues --- 0.25267 0.25933 0.26300 0.26990 0.27375 Eigenvalues --- 0.28450 0.29622 0.30120 0.31607 0.32266 Eigenvalues --- 0.32509 0.32761 0.34416 0.34586 0.34683 Eigenvalues --- 0.34770 0.34864 0.35016 0.35037 0.35423 Eigenvalues --- 0.35513 0.35549 0.35628 0.35662 0.35680 Eigenvalues --- 0.35716 0.35791 0.35926 0.36192 0.36234 Eigenvalues --- 0.36987 0.41138 0.42371 0.42790 0.42928 Eigenvalues --- 0.43341 0.44506 0.45695 0.46342 0.46749 Eigenvalues --- 0.47152 0.47621 0.48026 0.48139 0.48384 Eigenvalues --- 0.48748 0.49638 0.50805 0.51499 0.52752 Eigenvalues --- 0.52944 0.54951 0.56270 0.56601 0.61753 Eigenvalues --- 0.64167 0.66918 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.72660569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14493479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 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2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13377 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03199 -0.00000 0.00000 -0.00005 -0.00005 -3.03204 D90 0.11028 -0.00000 0.00000 -0.00005 -0.00005 0.11024 D91 0.11481 -0.00000 0.00000 -0.00005 -0.00005 0.11476 D92 -3.02610 -0.00000 0.00000 -0.00005 -0.00005 -3.02614 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00001 -0.00001 -3.12922 D105 3.13694 -0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000030 0.000004 NO Predicted change in Energy=-1.449525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742105 2.564955 2 9 0 -3.544089 -1.096310 1.742071 3 9 0 -7.012072 -1.095448 -1.396284 4 8 0 -0.865235 0.259255 -1.277718 5 7 0 -2.115860 2.041381 0.698000 6 7 0 1.541440 -1.027594 0.241456 7 7 0 -1.825194 2.732960 -0.428567 8 7 0 -3.466557 3.760633 0.715334 9 7 0 8.631457 0.989099 -1.646298 10 6 0 -1.554563 -0.222016 -0.147399 11 6 0 -0.891111 -1.573631 0.259086 12 6 0 -1.418857 0.803648 1.001166 13 6 0 -3.034125 -0.459189 -0.479890 14 6 0 -0.807399 -2.533730 -0.931443 15 6 0 0.474802 -1.398874 0.874058 16 6 0 -3.958745 -0.882446 0.470414 17 6 0 -3.520405 -0.262419 -1.771214 18 6 0 2.647325 -0.984044 1.066488 19 6 0 -5.295155 -1.103955 0.198078 20 6 0 -4.854925 -0.471508 -2.097397 21 6 0 -3.096817 2.668749 1.361313 22 6 0 2.403781 -1.338326 2.362188 23 6 0 -5.719133 -0.888636 -1.101612 24 6 0 3.943460 -0.568811 0.499215 25 6 0 -2.662881 3.751174 -0.373883 26 6 0 5.124086 -0.627910 1.248159 27 6 0 4.002216 -0.102773 -0.818190 28 6 0 6.330483 -0.227864 0.702090 29 6 0 5.204159 0.298912 -1.375136 30 6 0 6.375551 0.238907 -0.615450 31 6 0 7.623701 0.653846 -1.186126 32 1 0 -1.536251 -2.013696 1.023184 33 1 0 -0.361583 1.030398 1.145488 34 1 0 -1.832999 0.414641 1.929550 35 1 0 -0.149582 -2.126551 -1.698749 36 1 0 -1.795153 -2.698597 -1.365877 37 1 0 -0.410396 -3.497922 -0.606861 38 1 0 -1.056854 1.213252 -1.356954 39 1 0 -2.821401 0.056159 -2.533926 40 1 0 -5.975928 -1.431716 0.973069 41 1 0 -5.224432 -0.316793 -3.103687 42 1 0 -3.499193 2.303517 2.295317 43 1 0 3.089956 -1.379114 3.194270 44 1 0 -2.689058 4.508817 -1.144052 45 1 0 5.108149 -0.995870 2.267417 46 1 0 3.089257 -0.058972 -1.398338 47 1 0 7.239652 -0.278039 1.289797 48 1 0 5.240068 0.660328 -2.396331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099219 3.602087 6.180503 2.939982 0.000000 6 N 2.557090 5.302752 8.709154 3.123452 4.796132 7 N 5.967307 4.725419 6.518964 2.785999 1.353484 8 N 7.173827 4.964887 6.372686 4.795704 2.186438 9 N 9.345742 12.809133 15.783784 9.531824 11.050242 10 C 3.869027 2.879705 5.666304 1.408693 2.480468 11 C 2.834100 3.076585 6.358858 2.392051 3.842001 12 C 3.690745 2.945402 6.374824 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907782 4.086970 6.386133 2.814963 5.029791 15 C 1.746877 4.122678 7.829419 3.029064 4.310207 16 C 5.222992 1.354544 3.585071 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229175 9.969033 4.402178 5.654814 19 C 6.521438 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138057 4.650950 21 C 5.973866 3.810604 6.091203 4.213087 1.340094 22 C 1.716314 5.985004 10.141173 5.146615 5.883800 23 C 7.483051 3.586152 1.342122 4.990892 4.980681 24 C 3.981810 7.608306 11.130765 5.192950 6.600604 25 C 7.102609 5.362080 6.591701 4.030130 2.090827 26 C 4.703768 8.694860 12.429722 6.560417 7.735929 27 C 4.972217 8.030490 11.074030 4.902480 6.657859 28 C 6.076777 9.967093 13.534388 7.478989 8.745868 29 C 6.288667 9.391244 12.295567 6.070305 7.804919 30 C 6.760815 10.282994 13.476597 7.271038 8.779415 31 C 8.190625 11.677197 14.741440 8.498596 10.016698 32 H 2.769235 2.321595 6.056535 3.303138 4.109178 33 H 3.306487 3.873905 7.430264 2.592345 2.073600 34 H 3.422995 2.290405 6.337534 3.353696 2.059856 35 H 4.374087 4.941995 6.946109 2.526163 5.194450 36 H 4.778492 3.909659 5.457769 3.101840 5.179752 37 H 3.805944 4.594045 7.069455 3.843607 5.940972 38 H 5.231924 4.596126 6.387195 0.976271 2.455631 39 H 6.478659 4.487161 4.492455 2.333644 3.858009 40 H 6.916774 2.572489 2.607778 5.834776 5.199826 41 H 8.356737 5.187733 2.591753 4.761155 5.447662 42 H 5.871839 3.444840 6.125455 4.887056 2.129260 43 H 2.452044 6.797015 11.099758 6.190837 6.710564 44 H 8.040161 6.362251 7.082362 4.626334 3.132084 45 H 4.433534 8.668754 12.662242 7.058657 7.992138 46 H 4.901231 7.412119 10.154365 3.969108 5.991607 47 H 6.775763 10.824195 14.525661 8.518803 9.656891 48 H 7.110882 9.867805 12.417640 6.219878 8.098881 6 7 8 9 10 6 N 0.000000 7 N 5.091652 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670776 12.634107 0.000000 10 C 3.222639 2.980634 4.501280 10.366702 0.000000 11 C 2.493145 4.460057 5.940999 10.043773 1.559572 12 C 3.562860 2.435465 3.608121 10.394820 1.545835 13 C 4.666821 3.413790 4.407092 11.812868 1.534896 14 C 3.026744 5.387653 7.028655 10.100165 2.552841 15 C 1.294509 4.904984 6.494615 8.864854 2.558650 16 C 5.506862 4.293177 4.675513 12.903346 2.568647 17 C 5.500783 3.694420 4.729774 12.216777 2.550087 18 C 1.380419 6.004559 7.746924 6.860199 4.439603 19 C 6.837159 5.211068 5.222599 14.203278 3.858652 20 C 6.833224 4.715175 5.267830 13.572744 3.841501 21 C 6.035765 2.196547 1.321441 12.223721 3.607115 22 C 2.310345 6.499839 7.948106 7.763300 4.817952 23 C 7.385057 5.360197 5.476413 14.483163 4.324182 24 C 2.458987 6.711172 8.584820 5.385873 5.546768 25 C 6.394653 1.319648 1.353654 11.696588 4.131090 26 C 3.742799 7.899325 9.661385 4.826412 6.834960 27 C 2.834353 6.492449 8.547525 4.827817 5.598391 28 C 4.877160 8.749853 10.577821 3.505767 7.930676 29 C 4.217640 7.498825 9.567387 3.506602 6.889051 30 C 5.070201 8.573648 10.537582 2.591244 7.957276 31 C 6.469863 9.704547 11.673111 1.157465 9.278288 32 H 3.325009 4.972103 6.096206 10.932759 2.140261 33 H 2.945183 2.741992 4.156931 9.416504 2.159467 34 H 4.039374 3.306868 3.916439 11.073460 2.190108 35 H 2.798510 5.294892 7.175588 9.317546 2.829826 36 H 4.063081 5.511920 6.989040 11.063089 2.770564 37 H 3.260648 6.391974 7.985922 10.147359 3.500255 38 H 3.785160 1.939526 4.073106 9.695222 1.941837 39 H 5.283147 3.548271 4.969611 11.525026 2.716205 40 H 7.563689 6.044642 5.772682 15.036526 4.718822 41 H 7.581045 5.292644 5.856658 13.993391 4.713444 42 H 6.381429 3.225870 2.149558 12.822507 4.015814 43 H 3.352698 7.361576 8.691950 7.729668 5.837567 44 H 7.104124 2.100440 2.149791 11.865695 4.966002 45 H 4.102065 8.321283 9.927682 5.627696 7.128950 46 H 2.454157 5.734733 7.876274 5.645877 4.812120 47 H 5.842129 9.705170 11.457042 3.487608 8.911055 48 H 4.846323 7.621406 9.751907 3.488862 7.211328 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904734 3.076675 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823993 4.481737 17 C 3.571357 3.638557 1.393810 3.636546 4.924497 18 C 3.676961 4.442291 5.911484 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843555 5.816900 20 C 4.741257 4.799342 2.435528 4.689848 6.172159 21 C 4.906917 2.534533 3.630146 6.128944 5.435019 22 C 3.915956 4.588354 6.198476 4.752754 2.437039 23 C 5.062660 5.077192 2.789307 5.182704 6.521384 24 C 4.943723 5.557881 7.046797 5.336510 3.586238 25 C 5.647422 3.482279 4.228028 6.576755 6.158361 26 C 6.168893 6.702273 8.340925 6.600403 4.727598 27 C 5.221934 5.789619 7.053480 5.390248 4.121436 28 C 7.359264 7.823410 9.441741 7.676901 5.974098 29 C 6.582508 7.054496 8.321388 6.660296 5.505285 30 C 7.540191 7.980300 9.436510 7.705981 6.302365 31 C 8.919211 9.304545 10.739035 9.017148 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830492 4.234386 3.119109 35 H 2.165341 4.181706 3.547718 1.089622 2.745670 36 H 2.173326 4.243844 2.708315 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717112 38 H 3.225799 2.420651 2.734209 3.779307 3.761195 39 H 3.766053 3.875918 2.128356 3.651257 4.959478 40 H 5.136660 5.075878 3.422149 5.617410 6.451573 41 H 5.627216 5.708555 3.420823 5.398484 7.033820 42 H 5.097118 2.872670 3.943426 6.407549 5.614295 43 H 4.949953 5.468414 7.200700 5.791720 3.496113 44 H 6.495967 4.465831 5.024068 7.292688 6.998828 45 H 6.352820 6.887922 8.610015 6.898654 4.855077 46 H 4.569964 5.179269 6.204798 4.639649 3.714094 47 H 8.297604 8.730587 10.426654 8.647374 6.869666 48 H 7.045081 7.476952 8.566700 6.994266 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827459 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761331 4.310905 6.813588 4.518750 4.991476 22 C 6.653448 7.303326 1.365162 8.000744 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908479 7.807560 1.474511 9.258999 9.174063 25 C 4.884930 4.335529 7.259150 5.552323 5.060297 26 C 9.119621 9.163919 2.508820 10.482836 10.526057 27 C 8.102178 7.584429 2.482817 9.406182 8.956634 28 C 10.312632 10.156694 3.777598 11.669491 11.532990 29 C 9.421277 8.751570 3.760971 10.708810 10.114365 30 C 10.451517 9.975824 4.268980 11.775843 11.350086 31 C 11.800736 11.197008 5.702742 13.111168 12.562363 32 H 2.730157 3.848701 4.308639 3.954464 4.809363 33 H 4.129682 4.489619 3.621843 5.458312 5.741267 34 H 2.886228 4.123276 4.772263 4.158203 5.112103 35 H 4.556620 3.852621 4.095674 5.578582 5.003833 36 H 3.369198 3.012599 5.347121 4.151969 3.854510 37 H 4.537843 4.636417 4.297597 5.499080 5.579850 38 H 4.018979 2.901430 4.941875 5.074521 4.220428 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700246 4.808446 7.077978 4.385744 5.369796 43 H 7.572995 8.342656 2.208950 8.908589 9.588881 44 H 5.769256 4.883560 7.970884 6.332161 5.513935 45 H 9.243953 9.555127 2.738252 10.607666 10.889877 46 H 7.337893 6.623296 2.669537 8.598772 7.985543 47 H 11.244590 11.186995 4.651642 12.609337 12.561422 48 H 9.757896 8.831089 4.627893 10.992478 10.162643 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059401 8.842051 0.000000 24 C 7.796826 2.536422 9.799522 0.000000 25 C 2.090657 7.685061 5.603402 7.941556 0.000000 26 C 8.857991 3.024204 11.097964 1.399388 9.079882 27 C 7.926401 3.767810 9.757179 1.398642 7.711928 28 C 9.884277 4.405457 12.201771 2.419770 9.892981 29 C 9.055963 4.948763 10.991060 2.419813 8.649332 30 C 9.976847 5.208546 12.156854 2.794630 9.699878 31 C 11.201731 6.618675 13.431963 4.228409 10.773438 32 H 4.947220 4.215793 4.824627 5.691175 6.037783 33 H 3.195665 3.839070 6.118455 4.637729 3.873897 34 H 2.645965 4.605472 5.097894 6.031625 4.138473 35 H 6.406643 4.861293 5.736629 4.900060 6.528369 36 H 6.159569 5.777530 4.329366 6.398924 6.583050 37 H 7.008452 4.625872 5.935979 5.362756 7.594562 38 H 3.697147 5.684942 5.120545 5.623544 3.160190 39 H 4.698336 7.295138 3.367642 7.440018 4.282995 40 H 5.025319 8.494580 2.159903 9.968119 6.297056 41 H 5.777234 9.439754 2.140102 9.853662 5.528266 42 H 1.080585 6.936324 5.163052 8.177367 3.149564 43 H 7.617157 1.079287 9.813013 2.940813 8.493922 44 H 3.135119 8.509983 6.189964 8.513103 1.080679 45 H 9.031718 2.727612 11.339837 2.159959 9.481551 46 H 7.302304 4.030903 8.852351 2.142500 6.975228 47 H 10.748547 5.065559 13.191732 3.402125 10.819545 48 H 9.362547 5.889198 11.143594 3.402376 8.723545 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518858 8.387846 33 H 5.731762 4.917607 6.823751 6.153544 7.008305 34 H 7.067689 6.470512 8.280212 7.775341 8.595824 35 H 6.224288 4.701966 7.166609 5.886436 7.024692 36 H 7.680937 6.375559 8.741108 7.614165 8.715072 37 H 6.504502 5.571610 7.605661 6.821247 7.746809 38 H 6.955610 5.255129 7.803155 6.327451 7.532584 39 H 8.826260 7.037809 9.711305 8.112418 9.396695 40 H 11.132478 10.224385 12.368122 11.554370 12.564769 41 H 11.230636 9.507909 12.165850 10.588791 11.876857 42 H 9.167919 8.470850 10.274668 9.656034 10.499798 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651624 8.133025 10.353575 8.948719 10.033877 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327244 3.265167 0.000000 34 H 9.959610 2.608904 1.777350 0.000000 35 H 8.271476 3.056879 4.254522 4.738787 0.000000 36 H 9.999300 2.498746 4.718843 4.533599 1.773681 37 H 9.061978 2.475384 4.855800 4.874970 1.772259 38 H 8.700239 4.038326 2.603661 3.470055 3.477679 39 H 10.548647 4.311490 4.531879 4.585636 3.549699 40 H 13.927010 4.477939 6.132911 4.635488 6.447303 41 H 13.026654 5.789061 6.596795 6.113124 5.568050 42 H 11.771179 4.910172 3.575966 2.545161 6.840903 43 H 6.623869 5.149573 4.681494 5.390042 5.915649 44 H 11.009795 6.969150 4.770590 5.190582 7.126341 45 H 4.580013 6.836092 5.939904 7.091067 6.682264 46 H 4.595034 5.574948 4.423355 5.960515 3.854245 47 H 2.673218 8.949865 7.714377 9.121518 8.182248 48 H 2.673265 8.047484 6.637766 8.294690 6.107507 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163258 4.707231 2.416144 0.000000 40 H 4.955253 6.143333 6.051623 4.946092 0.000000 41 H 4.522491 6.287183 4.770830 2.497655 4.292754 42 H 6.428781 7.184706 4.526895 5.369507 4.672742 43 H 6.811774 5.584837 6.680572 8.355620 9.334171 44 H 7.266022 8.341987 3.683770 4.666414 7.111655 45 H 7.984716 6.706421 7.484888 9.329385 11.167903 46 H 5.552129 4.969948 4.337108 6.019858 9.470246 47 H 9.723138 8.514000 8.835228 10.768349 13.269621 48 H 7.863749 7.240234 6.406033 8.085248 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244334 0.000000 43 H 10.484361 7.601761 0.000000 44 H 5.792650 4.165204 9.321254 0.000000 45 H 11.664996 9.218084 2.253672 10.135884 0.000000 46 H 8.490707 7.914045 4.778580 7.370093 4.288527 47 H 13.215809 11.090460 4.696740 11.287909 2.452413 48 H 10.533797 10.054169 6.327490 8.902253 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995790424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2804 2525. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000002851 -0.000001960 2 9 0.000000444 -0.000002182 -0.000000185 3 9 -0.000000336 0.000001281 0.000000302 4 8 -0.000000207 0.000001399 0.000000609 5 7 0.000000144 -0.000000890 0.000002984 6 7 0.000000133 -0.000000417 -0.000001595 7 7 -0.000000359 0.000000392 0.000003878 8 7 -0.000000051 -0.000001021 0.000005098 9 7 -0.000000320 0.000002153 -0.000000742 10 6 -0.000000161 0.000000041 0.000000187 11 6 0.000000075 -0.000000418 -0.000001620 12 6 0.000000148 -0.000001237 0.000001333 13 6 -0.000000153 0.000000355 0.000000379 14 6 -0.000000154 0.000001080 -0.000002577 15 6 0.000000067 -0.000000951 -0.000001568 16 6 0.000000198 -0.000000548 -0.000000618 17 6 -0.000000254 0.000001853 0.000000760 18 6 0.000000471 -0.000001079 -0.000001283 19 6 0.000000063 -0.000000471 -0.000000039 20 6 -0.000000425 0.000002202 0.000000536 21 6 0.000000258 -0.000001812 0.000003717 22 6 0.000000485 -0.000002639 -0.000002058 23 6 -0.000000107 0.000000986 0.000000573 24 6 0.000000054 -0.000000434 -0.000001419 25 6 -0.000000135 0.000000508 0.000004822 26 6 0.000000330 -0.000001286 -0.000001753 27 6 -0.000000134 0.000001144 -0.000000890 28 6 0.000000224 -0.000000551 -0.000001813 29 6 -0.000000173 0.000001784 -0.000000573 30 6 -0.000000047 0.000000889 -0.000001016 31 6 -0.000000605 0.000001604 -0.000000530 32 1 0.000000368 -0.000001292 -0.000001869 33 1 0.000000198 -0.000001356 0.000001351 34 1 0.000000417 -0.000002259 0.000000986 35 1 -0.000000283 0.000001899 -0.000002311 36 1 -0.000000182 0.000001476 -0.000002594 37 1 0.000000017 0.000000633 -0.000003823 38 1 -0.000000357 0.000001489 0.000001645 39 1 -0.000000581 0.000002778 0.000000741 40 1 0.000000291 -0.000001367 -0.000000245 41 1 -0.000000661 0.000003328 0.000000831 42 1 0.000000419 -0.000002779 0.000003476 43 1 0.000000718 -0.000003553 -0.000002179 44 1 -0.000000435 0.000001216 0.000005861 45 1 0.000000530 -0.000002510 -0.000002132 46 1 -0.000000323 0.000001759 -0.000000641 47 1 0.000000257 -0.000001303 -0.000001791 48 1 -0.000000574 0.000002958 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000098 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= -2.50D-11 DEPred=-1.45D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00241 0.00366 0.00392 0.00630 Eigenvalues --- 0.00834 0.01023 0.01302 0.01535 0.01648 Eigenvalues --- 0.01845 0.01924 0.02068 0.02122 0.02147 Eigenvalues --- 0.02175 0.02185 0.02201 0.02213 0.02225 Eigenvalues --- 0.02232 0.02238 0.02266 0.02274 0.02303 Eigenvalues --- 0.02305 0.02314 0.02332 0.02385 0.02525 Eigenvalues --- 0.02538 0.02962 0.03215 0.03441 0.03916 Eigenvalues --- 0.04949 0.05063 0.05508 0.05593 0.05694 Eigenvalues --- 0.05863 0.06013 0.06393 0.07008 0.07163 Eigenvalues --- 0.07674 0.08454 0.08854 0.09401 0.12377 Eigenvalues --- 0.14587 0.15061 0.15794 0.15989 0.16001 Eigenvalues --- 0.16002 0.16004 0.16015 0.16018 0.16026 Eigenvalues --- 0.16101 0.16160 0.16166 0.16677 0.17651 Eigenvalues --- 0.18359 0.19183 0.21476 0.21974 0.22433 Eigenvalues --- 0.22776 0.23193 0.23859 0.24110 0.24260 Eigenvalues --- 0.24486 0.24751 0.24924 0.24995 0.25037 Eigenvalues --- 0.25426 0.25944 0.26292 0.27037 0.27649 Eigenvalues --- 0.28686 0.29629 0.30220 0.31571 0.32130 Eigenvalues --- 0.32452 0.33115 0.34150 0.34579 0.34681 Eigenvalues --- 0.34791 0.34811 0.35036 0.35099 0.35489 Eigenvalues --- 0.35516 0.35542 0.35626 0.35666 0.35682 Eigenvalues --- 0.35715 0.35798 0.35950 0.36200 0.36231 Eigenvalues --- 0.36953 0.41323 0.42664 0.42796 0.42893 Eigenvalues --- 0.43326 0.44701 0.46242 0.46393 0.46729 Eigenvalues --- 0.47166 0.47584 0.47963 0.48190 0.48315 Eigenvalues --- 0.49048 0.49679 0.51314 0.52307 0.52761 Eigenvalues --- 0.53352 0.54608 0.56342 0.56483 0.61725 Eigenvalues --- 0.64287 0.67869 1.30647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.13515627D-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: 0.28692 0.71308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 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-3.13976 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 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 0.000024 0.000004 NO Predicted change in Energy=-4.799009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742096 2.564962 2 9 0 -3.544090 -1.096304 1.742074 3 9 0 -7.012071 -1.095455 -1.396283 4 8 0 -0.865234 0.259248 -1.277719 5 7 0 -2.115860 2.041383 0.697990 6 7 0 1.541440 -1.027595 0.241459 7 7 0 -1.825192 2.732957 -0.428579 8 7 0 -3.466554 3.760637 0.715317 9 7 0 8.631453 0.989107 -1.646297 10 6 0 -1.554563 -0.222018 -0.147398 11 6 0 -0.891111 -1.573632 0.259093 12 6 0 -1.418858 0.803651 1.001163 13 6 0 -3.034125 -0.459192 -0.479889 14 6 0 -0.807400 -2.533735 -0.931433 15 6 0 0.474801 -1.398872 0.874063 16 6 0 -3.958745 -0.882445 0.470416 17 6 0 -3.520404 -0.262427 -1.771214 18 6 0 2.647325 -0.984042 1.066491 19 6 0 -5.295155 -1.103955 0.198081 20 6 0 -4.854924 -0.471518 -2.097397 21 6 0 -3.096816 2.668756 1.361301 22 6 0 2.403781 -1.338319 2.362193 23 6 0 -5.719133 -0.888642 -1.101611 24 6 0 3.943459 -0.568810 0.499216 25 6 0 -2.662877 3.751174 -0.373899 26 6 0 5.124093 -0.627954 1.248144 27 6 0 4.002207 -0.102728 -0.818173 28 6 0 6.330490 -0.227906 0.702075 29 6 0 5.204149 0.298959 -1.375119 30 6 0 6.375549 0.238911 -0.615448 31 6 0 7.623699 0.653852 -1.186125 32 1 0 -1.536252 -2.013694 1.023193 33 1 0 -0.361584 1.030401 1.145485 34 1 0 -1.833000 0.414648 1.929547 35 1 0 -0.149584 -2.126558 -1.698741 36 1 0 -1.795154 -2.698605 -1.365865 37 1 0 -0.410394 -3.497926 -0.606848 38 1 0 -1.056853 1.213245 -1.356959 39 1 0 -2.821399 0.056147 -2.533927 40 1 0 -5.975928 -1.431712 0.973073 41 1 0 -5.224430 -0.316807 -3.103688 42 1 0 -3.499193 2.303527 2.295305 43 1 0 3.089956 -1.379100 3.194275 44 1 0 -2.689053 4.508813 -1.144071 45 1 0 5.108163 -0.995953 2.267388 46 1 0 3.089241 -0.058894 -1.398309 47 1 0 7.239665 -0.278116 1.289769 48 1 0 5.240052 0.660410 -2.396302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099219 3.602088 6.180503 2.939982 0.000000 6 N 2.557090 5.302752 8.709153 3.123451 4.796133 7 N 5.967307 4.725419 6.518965 2.786000 1.353484 8 N 7.173827 4.964889 6.372690 4.795705 2.186438 9 N 9.345741 12.809132 15.783781 9.531821 11.050236 10 C 3.869027 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690746 2.945402 6.374824 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907782 4.086970 6.386132 2.814962 5.029791 15 C 1.746878 4.122678 7.829419 3.029063 4.310207 16 C 5.222993 1.354544 3.585072 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750565 3.657494 18 C 2.535244 6.229176 9.969032 4.402177 5.654814 19 C 6.521439 2.334567 2.343047 4.864206 4.500109 20 C 7.398974 4.104898 2.352476 4.138057 4.650950 21 C 5.973867 3.810606 6.091204 4.213087 1.340094 22 C 1.716314 5.985005 10.141173 5.146614 5.883801 23 C 7.483051 3.586151 1.342122 4.990891 4.980682 24 C 3.981809 7.608307 11.130764 5.192948 6.600603 25 C 7.102609 5.362081 6.591704 4.030131 2.090827 26 C 4.703768 8.694867 12.429723 6.560423 7.735951 27 C 4.972216 8.030483 11.074025 4.902468 6.657830 28 C 6.076777 9.967098 13.534389 7.478994 8.745885 29 C 6.288666 9.391237 12.295563 6.070294 7.804892 30 C 6.760814 10.282993 13.476595 7.271035 8.779411 31 C 8.190624 11.677195 14.741438 8.498593 10.016693 32 H 2.769235 2.321596 6.056536 3.303138 4.109179 33 H 3.306486 3.873905 7.430264 2.592346 2.073600 34 H 3.422996 2.290404 6.337534 3.353696 2.059857 35 H 4.374088 4.941994 6.946106 2.526161 5.194449 36 H 4.778491 3.909658 5.457768 3.101841 5.179753 37 H 3.805944 4.594047 7.069456 3.843606 5.940973 38 H 5.231924 4.596126 6.387195 0.976271 2.455632 39 H 6.478658 4.487161 4.492455 2.333644 3.858010 40 H 6.916775 2.572489 2.607779 5.834775 5.199826 41 H 8.356737 5.187732 2.591753 4.761154 5.447663 42 H 5.871840 3.444841 6.125456 4.887056 2.129260 43 H 2.452044 6.797016 11.099758 6.190836 6.710563 44 H 8.040160 6.362253 7.082366 4.626335 3.132084 45 H 4.433534 8.668766 12.662245 7.058667 7.992179 46 H 4.901230 7.412106 10.154357 3.969084 5.991553 47 H 6.775763 10.824204 14.525664 8.518811 9.656921 48 H 7.110881 9.867793 12.417633 6.219861 8.098837 6 7 8 9 10 6 N 0.000000 7 N 5.091651 0.000000 8 N 6.944906 2.249154 0.000000 9 N 7.609139 10.670768 12.634097 0.000000 10 C 3.222638 2.980635 4.501281 10.366699 0.000000 11 C 2.493145 4.460057 5.941000 10.043773 1.559572 12 C 3.562860 2.435465 3.608121 10.394816 1.545835 13 C 4.666821 3.413791 4.407094 11.812865 1.534895 14 C 3.026744 5.387653 7.028656 10.100168 2.552841 15 C 1.294509 4.904983 6.494615 8.864854 2.558650 16 C 5.506862 4.293177 4.675515 12.903344 2.568647 17 C 5.500781 3.694421 4.729777 12.216774 2.550087 18 C 1.380419 6.004559 7.746924 6.860199 4.439603 19 C 6.837159 5.211069 5.222602 14.203276 3.858652 20 C 6.833223 4.715177 5.267833 13.572741 3.841501 21 C 6.035765 2.196546 1.321441 12.223713 3.607116 22 C 2.310345 6.499839 7.948106 7.763299 4.817952 23 C 7.385056 5.360198 5.476416 14.483161 4.324182 24 C 2.458987 6.711170 8.584819 5.385873 5.546767 25 C 6.394652 1.319648 1.353654 11.696577 4.131091 26 C 3.742797 7.899347 9.661411 4.826412 6.834967 27 C 2.834356 6.492416 8.547490 4.827817 5.598380 28 C 4.877158 8.749871 10.577842 3.505767 7.930681 29 C 4.217642 7.498794 9.567352 3.506602 6.889042 30 C 5.070201 8.573642 10.537575 2.591244 7.957274 31 C 6.469863 9.704540 11.673102 1.157465 9.278286 32 H 3.325009 4.972104 6.096208 10.932759 2.140261 33 H 2.945184 2.741992 4.156931 9.416500 2.159467 34 H 4.039375 3.306868 3.916439 11.073458 2.190108 35 H 2.798510 5.294891 7.175587 9.317550 2.829824 36 H 4.063081 5.511921 6.989042 11.063092 2.770564 37 H 3.260647 6.391974 7.985923 10.147361 3.500255 38 H 3.785159 1.939526 4.073107 9.695217 1.941838 39 H 5.283146 3.548272 4.969614 11.525022 2.716205 40 H 7.563689 6.044643 5.772684 15.036524 4.718822 41 H 7.581043 5.292645 5.856661 13.993388 4.713444 42 H 6.381430 3.225870 2.149558 12.822501 4.015815 43 H 3.352698 7.361574 8.691948 7.729666 5.837566 44 H 7.104124 2.100440 2.149791 11.865683 4.966003 45 H 4.102061 8.321323 9.927732 5.627697 7.128961 46 H 2.454162 5.734672 7.876210 5.645876 4.812100 47 H 5.842127 9.705201 11.457079 3.487609 8.911063 48 H 4.846326 7.621355 9.751850 3.488861 7.211313 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571356 3.638557 1.393810 3.636545 4.924497 18 C 3.676961 4.442292 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843554 5.816900 20 C 4.741256 4.799342 2.435528 4.689847 6.172158 21 C 4.906918 2.534533 3.630147 6.128944 5.435020 22 C 3.915956 4.588355 6.198476 4.752754 2.437039 23 C 5.062659 5.077192 2.789307 5.182703 6.521384 24 C 4.943722 5.557881 7.046796 5.336510 3.586237 25 C 5.647423 3.482279 4.228030 6.576755 6.158361 26 C 6.168890 6.702290 8.340929 6.600391 4.727596 27 C 5.221936 5.789598 7.053472 5.390263 4.121437 28 C 7.359262 7.823423 9.441745 7.676891 5.974097 29 C 6.582510 7.054477 8.321381 6.660310 5.505286 30 C 7.540191 7.980297 9.436508 7.705982 6.302365 31 C 8.919211 9.304541 10.739033 9.017150 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830491 4.234386 3.119111 35 H 2.165341 4.181706 3.547716 1.089622 2.745671 36 H 2.173326 4.243844 2.708315 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717111 38 H 3.225798 2.420651 2.734210 3.779306 3.761194 39 H 3.766052 3.875918 2.128356 3.651256 4.959478 40 H 5.136660 5.075877 3.422148 5.617409 6.451573 41 H 5.627215 5.708555 3.420823 5.398483 7.033819 42 H 5.097119 2.872670 3.943426 6.407550 5.614297 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495968 4.465831 5.024071 7.292689 6.998828 45 H 6.352814 6.887953 8.610023 6.898631 4.855073 46 H 4.569969 5.179228 6.204784 4.639679 3.714097 47 H 8.297601 8.730609 10.426660 8.647358 6.869664 48 H 7.045085 7.476922 8.566688 6.994288 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827458 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761332 4.310906 6.813589 4.518752 4.991478 22 C 6.653449 7.303325 1.365162 8.000745 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908478 7.807559 1.474510 9.258998 9.174061 25 C 4.884932 4.335532 7.259149 5.552325 5.060300 26 C 9.119626 9.163921 2.508819 10.482840 10.526058 27 C 8.102171 7.584422 2.482817 9.406177 8.956628 28 C 10.312635 10.156695 3.777598 11.669494 11.532991 29 C 9.421270 8.751563 3.760970 10.708805 10.114359 30 C 10.451516 9.975822 4.268980 11.775842 11.350084 31 C 11.800735 11.197005 5.702742 13.111166 12.562360 32 H 2.730158 3.848702 4.308639 3.954464 4.809363 33 H 4.129681 4.489620 3.621845 5.458312 5.741267 34 H 2.886227 4.123275 4.772266 4.158202 5.112103 35 H 4.556618 3.852618 4.095675 5.578580 5.003830 36 H 3.369197 3.012599 5.347121 4.151968 3.854510 37 H 4.537844 4.636416 4.297595 5.499081 5.579850 38 H 4.018979 2.901431 4.941874 5.074521 4.220429 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700247 4.808447 7.077979 4.385745 5.369797 43 H 7.572996 8.342656 2.208949 8.908590 9.588880 44 H 5.769259 4.883563 7.970883 6.332164 5.513939 45 H 9.243961 9.555131 2.738251 10.607672 10.889880 46 H 7.337880 6.623284 2.669538 8.598762 7.985533 47 H 11.244596 11.186999 4.651642 12.609342 12.561424 48 H 9.757886 8.831078 4.627893 10.992469 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059403 8.842051 0.000000 24 C 7.796825 2.536421 9.799521 0.000000 25 C 2.090657 7.685061 5.603405 7.941553 0.000000 26 C 8.858015 3.024206 11.097966 1.399388 9.079906 27 C 7.926370 3.767808 9.757174 1.398642 7.711892 28 C 9.884297 4.405457 12.201773 2.419770 9.893000 29 C 9.055934 4.948761 10.991054 2.419813 8.649296 30 C 9.976842 5.208545 12.156852 2.794630 9.699870 31 C 11.201725 6.618674 13.431961 4.228409 10.773428 32 H 4.947222 4.215793 4.824627 5.691174 6.037785 33 H 3.195665 3.839070 6.118455 4.637730 3.873897 34 H 2.645965 4.605474 5.097893 6.031627 4.138473 35 H 6.406642 4.861294 5.736626 4.900061 6.528368 36 H 6.159570 5.777529 4.329365 6.398924 6.583052 37 H 7.008454 4.625871 5.935980 5.362754 7.594563 38 H 3.697147 5.684941 5.120545 5.623542 3.160191 39 H 4.698337 7.295138 3.367642 7.440016 4.282998 40 H 5.025320 8.494581 2.159903 9.968118 6.297058 41 H 5.777235 9.439753 2.140102 9.853660 5.528270 42 H 1.080585 6.936327 5.163053 8.177367 3.149564 43 H 7.617156 1.079287 9.813014 2.940813 8.493919 44 H 3.135119 8.509982 6.189968 8.513100 1.080679 45 H 9.031764 2.727615 11.339841 2.159958 9.481597 46 H 7.302247 4.030901 8.852342 2.142500 6.975163 47 H 10.748582 5.065560 13.191735 3.402125 10.819580 48 H 9.362499 5.889195 11.143586 3.402376 8.723487 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073276 7.518860 8.387846 33 H 5.731783 4.917581 6.823768 6.153522 7.008303 34 H 7.067707 6.470494 8.280226 7.775324 8.595823 35 H 6.224276 4.701984 7.166600 5.886452 7.024694 36 H 7.680925 6.375573 8.741100 7.614179 8.715074 37 H 6.504481 5.571631 7.605645 6.821266 7.746809 38 H 6.955621 5.255108 7.803164 6.327431 7.532580 39 H 8.826262 7.037802 9.711306 8.112411 9.396692 40 H 11.132482 10.224379 12.368125 11.554365 12.564767 41 H 11.230636 9.507903 12.165850 10.588785 11.876854 42 H 9.167944 8.470822 10.274688 9.656007 10.499794 43 H 2.913650 4.308256 4.247043 5.307076 5.284607 44 H 9.651649 8.132987 10.353594 8.948681 10.033868 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327240 3.265167 0.000000 34 H 9.959608 2.608905 1.777350 0.000000 35 H 8.271480 3.056879 4.254522 4.738787 0.000000 36 H 9.999303 2.498745 4.718844 4.533599 1.773681 37 H 9.061979 2.475385 4.855800 4.874971 1.772259 38 H 8.700234 4.038326 2.603662 3.470056 3.477677 39 H 10.548644 4.311490 4.531880 4.585636 3.549695 40 H 13.927008 4.477940 6.132910 4.635487 6.447301 41 H 13.026651 5.789061 6.596795 6.113123 5.568046 42 H 11.771173 4.910174 3.575966 2.545161 6.840903 43 H 6.623867 5.149574 4.681492 5.390044 5.915651 44 H 11.009784 6.969152 4.770590 5.190582 7.126340 45 H 4.580014 6.836085 5.939942 7.091099 6.682242 46 H 4.595034 5.574953 4.423307 5.960481 3.854281 47 H 2.673218 8.949861 7.714404 9.121540 8.182233 48 H 2.673265 8.047488 6.637731 8.294663 6.107533 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814115 0.000000 39 H 3.163259 4.707230 2.416144 0.000000 40 H 4.955251 6.143334 6.051623 4.946092 0.000000 41 H 4.522490 6.287182 4.770830 2.497654 4.292754 42 H 6.428782 7.184708 4.526895 5.369507 4.672743 43 H 6.811775 5.584838 6.680570 8.355618 9.334172 44 H 7.266025 8.341988 3.683771 4.666417 7.111658 45 H 7.984694 6.706383 7.484909 9.329389 11.167910 46 H 5.552157 4.969990 4.337066 6.019845 9.470236 47 H 9.723123 8.513973 8.835244 10.768352 13.269627 48 H 7.863772 7.240265 6.406002 8.085238 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244335 0.000000 43 H 10.484361 7.601762 0.000000 44 H 5.792654 4.165204 9.321251 0.000000 45 H 11.664998 9.218131 2.253681 10.135930 0.000000 46 H 8.490698 7.913994 4.778575 7.370025 4.288527 47 H 13.215810 11.090495 4.696743 11.287945 2.452414 48 H 10.533789 10.054124 6.327485 8.902190 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996974126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2767 1512. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002966 -0.000002015 2 9 0.000000416 -0.000002154 -0.000000397 3 9 -0.000000159 0.000001318 0.000000379 4 8 -0.000000184 0.000001425 0.000000603 5 7 0.000000192 -0.000000927 0.000002826 6 7 0.000000003 -0.000000349 -0.000001391 7 7 -0.000000186 0.000000439 0.000003586 8 7 0.000000039 -0.000001057 0.000005181 9 7 -0.000000372 0.000002163 -0.000000693 10 6 -0.000000013 0.000000154 0.000000124 11 6 0.000000163 -0.000000495 -0.000001488 12 6 0.000000135 -0.000001226 0.000001396 13 6 -0.000000056 0.000000414 0.000000230 14 6 -0.000000102 0.000000991 -0.000002662 15 6 0.000000323 -0.000000898 -0.000001631 16 6 0.000000059 -0.000000738 0.000000051 17 6 -0.000000440 0.000001870 0.000000458 18 6 0.000000219 -0.000001078 -0.000001619 19 6 0.000000163 -0.000000458 0.000000041 20 6 -0.000000418 0.000002194 0.000000628 21 6 0.000000028 -0.000001598 0.000003888 22 6 0.000000588 -0.000002651 -0.000001940 23 6 -0.000000334 0.000001023 0.000000208 24 6 0.000000168 -0.000000437 -0.000001349 25 6 -0.000000205 0.000000291 0.000004979 26 6 0.000000332 -0.000001244 -0.000001689 27 6 -0.000000145 0.000001099 -0.000001026 28 6 0.000000152 -0.000000593 -0.000001478 29 6 -0.000000317 0.000001716 -0.000000661 30 6 -0.000000134 0.000000924 -0.000001123 31 6 -0.000000376 0.000001646 -0.000000647 32 1 0.000000307 -0.000001240 -0.000001861 33 1 0.000000197 -0.000001360 0.000001316 34 1 0.000000397 -0.000002280 0.000000985 35 1 -0.000000291 0.000001913 -0.000002285 36 1 -0.000000192 0.000001482 -0.000002593 37 1 -0.000000021 0.000000671 -0.000003806 38 1 -0.000000391 0.000001494 0.000001686 39 1 -0.000000540 0.000002776 0.000000780 40 1 0.000000259 -0.000001370 -0.000000239 41 1 -0.000000660 0.000003328 0.000000866 42 1 0.000000434 -0.000002771 0.000003504 43 1 0.000000769 -0.000003577 -0.000002136 44 1 -0.000000411 0.000001179 0.000005845 45 1 0.000000529 -0.000002396 -0.000002146 46 1 -0.000000273 0.000001664 -0.000000630 47 1 0.000000293 -0.000001203 -0.000001760 48 1 -0.000000547 0.000002889 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001590 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 0.000000043 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= -1.05D-11 DEPred=-4.80D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00106 0.00265 0.00321 0.00388 0.00610 Eigenvalues --- 0.00716 0.01009 0.01320 0.01534 0.01592 Eigenvalues --- 0.01846 0.01936 0.02058 0.02122 0.02146 Eigenvalues --- 0.02173 0.02185 0.02200 0.02217 0.02224 Eigenvalues --- 0.02234 0.02239 0.02266 0.02272 0.02300 Eigenvalues --- 0.02304 0.02312 0.02324 0.02379 0.02514 Eigenvalues --- 0.02535 0.02964 0.03075 0.03669 0.03911 Eigenvalues --- 0.04948 0.05063 0.05500 0.05584 0.05688 Eigenvalues --- 0.05867 0.05899 0.06299 0.06858 0.07294 Eigenvalues --- 0.07672 0.08415 0.08794 0.09407 0.12456 Eigenvalues --- 0.14372 0.14954 0.15696 0.15989 0.16001 Eigenvalues --- 0.16001 0.16005 0.16010 0.16018 0.16025 Eigenvalues --- 0.16075 0.16102 0.16157 0.16662 0.17483 Eigenvalues --- 0.18157 0.19187 0.20749 0.21985 0.22429 Eigenvalues --- 0.22772 0.23092 0.23878 0.23920 0.24372 Eigenvalues --- 0.24581 0.24843 0.24951 0.25001 0.25111 Eigenvalues --- 0.25314 0.25928 0.26267 0.26999 0.27488 Eigenvalues --- 0.28424 0.29616 0.30101 0.31532 0.32205 Eigenvalues --- 0.32342 0.32892 0.34070 0.34578 0.34686 Eigenvalues --- 0.34794 0.34831 0.34991 0.35096 0.35421 Eigenvalues --- 0.35514 0.35545 0.35625 0.35633 0.35667 Eigenvalues --- 0.35698 0.35749 0.35869 0.36196 0.36222 Eigenvalues --- 0.36698 0.40954 0.42528 0.42646 0.42847 Eigenvalues --- 0.43323 0.44606 0.45580 0.46415 0.46738 Eigenvalues --- 0.47064 0.47355 0.47808 0.48108 0.48300 Eigenvalues --- 0.48768 0.49778 0.50134 0.51328 0.52650 Eigenvalues --- 0.52882 0.54450 0.55499 0.56365 0.61756 Eigenvalues --- 0.64060 0.66298 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.60399464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68978 0.31022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 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-0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.908847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742073 2.564969 2 9 0 -3.544099 -1.096307 1.742068 3 9 0 -7.012059 -1.095467 -1.396312 4 8 0 -0.865229 0.259265 -1.277704 5 7 0 -2.115875 2.041385 0.698007 6 7 0 1.541444 -1.027591 0.241460 7 7 0 -1.825207 2.732967 -0.428557 8 7 0 -3.466584 3.760628 0.715335 9 7 0 8.631463 0.989067 -1.646319 10 6 0 -1.554563 -0.222009 -0.147390 11 6 0 -0.891108 -1.573623 0.259098 12 6 0 -1.418868 0.803655 1.001176 13 6 0 -3.034122 -0.459188 -0.479890 14 6 0 -0.807396 -2.533723 -0.931429 15 6 0 0.474804 -1.398861 0.874068 16 6 0 -3.958747 -0.882446 0.470407 17 6 0 -3.520394 -0.262423 -1.771219 18 6 0 2.647329 -0.984034 1.066492 19 6 0 -5.295154 -1.103962 0.198063 20 6 0 -4.854911 -0.471518 -2.097411 21 6 0 -3.096840 2.668746 1.361315 22 6 0 2.403785 -1.338301 2.362196 23 6 0 -5.719124 -0.888648 -1.101631 24 6 0 3.943464 -0.568811 0.499213 25 6 0 -2.662900 3.751177 -0.373877 26 6 0 5.124096 -0.627942 1.248144 27 6 0 4.002215 -0.102751 -0.818184 28 6 0 6.330495 -0.227903 0.702071 29 6 0 5.204158 0.298927 -1.375134 30 6 0 6.375556 0.238892 -0.615460 31 6 0 7.623707 0.653822 -1.186141 32 1 0 -1.536247 -2.013687 1.023198 33 1 0 -0.361595 1.030411 1.145502 34 1 0 -1.833011 0.414647 1.929558 35 1 0 -0.149582 -2.126544 -1.698738 36 1 0 -1.795151 -2.698596 -1.365859 37 1 0 -0.410387 -3.497913 -0.606846 38 1 0 -1.056856 1.213260 -1.356944 39 1 0 -2.821386 0.056157 -2.533926 40 1 0 -5.975930 -1.431724 0.973050 41 1 0 -5.224411 -0.316807 -3.103703 42 1 0 -3.499220 2.303510 2.295315 43 1 0 3.089960 -1.379077 3.194279 44 1 0 -2.689077 4.508820 -1.144045 45 1 0 5.108164 -0.995922 2.267395 46 1 0 3.089250 -0.058926 -1.398323 47 1 0 7.239669 -0.278103 1.289768 48 1 0 5.240063 0.660361 -2.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417736 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623206 4.258279 6.295465 0.000000 5 N 5.099210 3.602082 6.180505 2.939983 0.000000 6 N 2.557090 5.302762 8.709151 3.123449 4.796147 7 N 5.967297 4.725414 6.518965 2.786002 1.353484 8 N 7.173819 4.964877 6.372685 4.795706 2.186438 9 N 9.345741 12.809147 15.783775 9.531823 11.050272 10 C 3.869022 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076588 6.358857 2.392051 3.842002 12 C 3.690738 2.945400 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912642 14 C 3.907787 4.086967 6.386121 2.814966 5.029791 15 C 1.746878 4.122687 7.829419 3.029058 4.310210 16 C 5.222999 1.354544 3.585072 3.732191 3.463635 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229189 9.969033 4.402172 5.654826 19 C 6.521447 2.334567 2.343047 4.864207 4.500108 20 C 7.398975 4.104898 2.352476 4.138057 4.650953 21 C 5.973859 3.810595 6.091202 4.213087 1.340094 22 C 1.716314 5.985018 10.141177 5.146605 5.883802 23 C 7.483056 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608320 11.130762 5.192945 6.600624 25 C 7.102599 5.362073 6.591701 4.030133 2.090827 26 C 4.703768 8.694880 12.429723 6.560417 7.735964 27 C 4.972217 8.030498 11.074021 4.902471 6.657866 28 C 6.076777 9.967112 13.534387 7.478990 8.745905 29 C 6.288667 9.391252 12.295558 6.070299 7.804931 30 C 6.760815 10.283008 13.476591 7.271036 8.779441 31 C 8.190625 11.677211 14.741433 8.498594 10.016726 32 H 2.769236 2.321600 6.056540 3.303139 4.109176 33 H 3.306475 3.873906 7.430265 2.592343 2.073600 34 H 3.422990 2.290405 6.337539 3.353696 2.059856 35 H 4.374093 4.941991 6.946090 2.526165 5.194452 36 H 4.778496 3.909650 5.457755 3.101849 5.179752 37 H 3.805952 4.594046 7.069447 3.843608 5.940973 38 H 5.231916 4.596124 6.387191 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858014 40 H 6.916785 2.572489 2.607779 5.834775 5.199824 41 H 8.356737 5.187732 2.591753 4.761155 5.447666 42 H 5.871833 3.444829 6.125455 4.887056 2.129260 43 H 2.452044 6.797029 11.099764 6.190825 6.710563 44 H 8.040151 6.362245 7.082362 4.626338 3.132084 45 H 4.433534 8.668777 12.662246 7.058658 7.992181 46 H 4.901231 7.412121 10.154352 3.969094 5.991598 47 H 6.775763 10.824217 14.525662 8.518805 9.656935 48 H 7.110881 9.867809 12.417626 6.219870 8.098885 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670804 12.634148 0.000000 10 C 3.222643 2.980636 4.501280 10.366708 0.000000 11 C 2.493144 4.460059 5.940998 10.043772 1.559572 12 C 3.562874 2.435465 3.608121 10.394842 1.545835 13 C 4.666822 3.413790 4.407089 11.812869 1.534895 14 C 3.026739 5.387657 7.028654 10.100157 2.552841 15 C 1.294509 4.904986 6.494618 8.864853 2.558650 16 C 5.506866 4.293174 4.675506 12.903351 2.568647 17 C 5.500778 3.694423 4.729776 12.216769 2.550087 18 C 1.380420 6.004569 7.746939 6.860199 4.439605 19 C 6.837161 5.211066 5.222593 14.203280 3.858652 20 C 6.833219 4.715178 5.267832 13.572732 3.841501 21 C 6.035782 2.196546 1.321441 12.223759 3.607114 22 C 2.310345 6.499838 7.948110 7.763299 4.817950 23 C 7.385055 5.360198 5.476411 14.483157 4.324182 24 C 2.458987 6.711189 8.584845 5.385873 5.546771 25 C 6.394667 1.319648 1.353654 11.696623 4.131091 26 C 3.742797 7.899357 9.661429 4.826412 6.834968 27 C 2.834355 6.492453 8.547533 4.827817 5.598390 28 C 4.877158 8.749888 10.577869 3.505768 7.930685 29 C 4.217642 7.498835 9.567403 3.506602 6.889052 30 C 5.070201 8.573673 10.537617 2.591244 7.957281 31 C 6.469863 9.704574 11.673149 1.157465 9.278294 32 H 3.325008 4.972104 6.096203 10.932757 2.140262 33 H 2.945203 2.741992 4.156932 9.416532 2.159467 34 H 4.039389 3.306868 3.916438 11.073485 2.190109 35 H 2.798506 5.294897 7.175587 9.317539 2.829824 36 H 4.063077 5.511925 6.989037 11.063082 2.770565 37 H 3.260638 6.391977 7.985921 10.147342 3.500255 38 H 3.785165 1.939530 4.073108 9.695232 1.941837 39 H 5.283139 3.548277 4.969616 11.525012 2.716206 40 H 7.563693 6.044639 5.772673 15.036531 4.718822 41 H 7.581037 5.292648 5.856662 13.993374 4.713444 42 H 6.381445 3.225870 2.149558 12.822547 4.015812 43 H 3.352698 7.361570 8.691951 7.729667 5.837564 44 H 7.104138 2.100440 2.149791 11.865731 4.966004 45 H 4.102062 8.321322 9.927738 5.627697 7.128960 46 H 2.454161 5.734719 7.876262 5.645876 4.812114 47 H 5.842127 9.705212 11.457101 3.487609 8.911065 48 H 4.846325 7.621407 9.751911 3.488861 7.211326 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907443 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823987 4.481741 17 C 3.571355 3.638559 1.393810 3.636538 4.924494 18 C 3.676961 4.442303 5.911485 4.281162 2.220129 19 C 4.429438 4.394268 2.446961 4.843546 5.816903 20 C 4.741255 4.799344 2.435528 4.689838 6.172156 21 C 4.906917 2.534533 3.630143 6.128941 5.435023 22 C 3.915957 4.588357 6.198477 4.752755 2.437039 23 C 5.062659 5.077194 2.789307 5.182694 6.521384 24 C 4.943722 5.557898 7.046798 5.336505 3.586237 25 C 5.647424 3.482279 4.228027 6.576757 6.158363 26 C 6.168890 6.702301 8.340930 6.600389 4.727596 27 C 5.221935 5.789627 7.053476 5.390251 4.121437 28 C 7.359262 7.823439 9.441746 7.676888 5.974097 29 C 6.582509 7.054507 8.321385 6.660297 5.505286 30 C 7.540191 7.980321 9.436511 7.705974 6.302365 31 C 8.919210 9.304567 10.739036 9.017140 7.717822 32 H 1.092570 2.819873 2.630470 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583525 34 H 2.762397 1.088455 2.830494 4.234386 3.119115 35 H 2.165341 4.181709 3.547709 1.089622 2.745671 36 H 2.173325 4.243844 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420653 2.734207 3.779309 3.761193 39 H 3.766051 3.875921 2.128356 3.651251 4.959473 40 H 5.136660 5.075878 3.422148 5.617401 6.451578 41 H 5.627213 5.708558 3.420823 5.398473 7.033815 42 H 5.097116 2.872669 3.943422 6.407544 5.614300 43 H 4.949953 5.468414 7.200701 5.791723 3.496113 44 H 6.495969 4.465832 5.024068 7.292692 6.998830 45 H 6.352815 6.887956 8.610022 6.898634 4.855074 46 H 4.569967 5.179264 6.204790 4.639662 3.714096 47 H 8.297601 8.730621 10.426661 8.647357 6.869665 48 H 7.045083 7.476957 8.566694 6.994272 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827454 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750575 1.389625 8.158220 2.421363 0.000000 21 C 3.761325 4.310906 6.813605 4.518746 4.991478 22 C 6.653456 7.303323 1.365162 8.000752 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908485 7.807554 1.474510 9.259003 9.174056 25 C 4.884925 4.335532 7.259161 5.552319 5.060300 26 C 9.119632 9.163916 2.508819 10.482845 10.526053 27 C 8.102179 7.584418 2.482817 9.406181 8.956622 28 C 10.312642 10.156690 3.777598 11.669499 11.532985 29 C 9.421278 8.751559 3.760970 10.708809 10.114352 30 C 10.451523 9.975817 4.268980 11.775846 11.350077 31 C 11.800742 11.197000 5.702742 13.111170 12.562353 32 H 2.730162 3.848705 4.308639 3.954469 4.809367 33 H 4.129682 4.489620 3.621858 5.458313 5.741268 34 H 2.886230 4.123280 4.772278 4.158207 5.112108 35 H 4.556611 3.852606 4.095673 5.578569 5.003815 36 H 3.369187 3.012594 5.347119 4.151955 3.854500 37 H 4.537841 4.636411 4.297590 5.499075 5.579842 38 H 4.018976 2.901427 4.941876 5.074518 4.220425 39 H 3.346728 1.082510 6.629620 3.863828 2.145742 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833552 2.163827 8.933085 3.395037 1.083093 42 H 3.700239 4.808447 7.077996 4.385739 5.369797 43 H 7.573004 8.342653 2.208949 8.908598 9.588879 44 H 5.769252 4.883563 7.970894 6.332157 5.513938 45 H 9.243966 9.555126 2.738251 10.607678 10.889875 46 H 7.337888 6.623281 2.669538 8.598766 7.985527 47 H 11.244603 11.186993 4.651642 12.609347 12.561418 48 H 9.757894 8.831075 4.627893 10.992473 10.162627 21 22 23 24 25 21 C 0.000000 22 C 6.878594 0.000000 23 C 5.059400 8.842055 0.000000 24 C 7.796850 2.536421 9.799521 0.000000 25 C 2.090658 7.685061 5.603402 7.941576 0.000000 26 C 8.858033 3.024205 11.097966 1.399388 9.079920 27 C 7.926411 3.767809 9.757172 1.398642 7.711934 28 C 9.884322 4.405457 12.201772 2.419770 9.893022 29 C 9.055979 4.948762 10.991052 2.419813 8.649344 30 C 9.976880 5.208546 12.156850 2.794630 9.699908 31 C 11.201767 6.618674 13.431958 4.228409 10.773471 32 H 4.947217 4.215793 4.824631 5.691174 6.037782 33 H 3.195666 3.839071 6.118456 4.637751 3.873898 34 H 2.645965 4.605479 5.097898 6.031645 4.138473 35 H 6.406642 4.861296 5.736612 4.900056 6.528371 36 H 6.159564 5.777530 4.329353 6.398920 6.583053 37 H 7.008450 4.625873 5.935972 5.362744 7.594564 38 H 3.697148 5.684936 5.120542 5.623548 3.160193 39 H 4.698340 7.295131 3.367642 7.440008 4.283002 40 H 5.025312 8.494591 2.159903 9.968125 6.297050 41 H 5.777237 9.439749 2.140102 9.853651 5.528271 42 H 1.080585 6.936334 5.163051 8.177393 3.149565 43 H 7.617160 1.079287 9.813018 2.940813 8.493918 44 H 3.135119 8.509982 6.189964 8.513121 1.080679 45 H 9.031771 2.727614 11.339842 2.159958 9.481598 46 H 7.302295 4.030902 8.852340 2.142500 6.975214 47 H 10.748602 5.065560 13.191735 3.402125 10.819597 48 H 9.362554 5.889196 11.143583 3.402376 8.723546 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073275 7.518859 8.387846 33 H 5.731796 4.917617 6.823786 6.153559 7.008331 34 H 7.067719 6.470521 8.280243 7.775354 8.595847 35 H 6.224276 4.701971 7.166597 5.886439 7.024686 36 H 7.680925 6.375563 8.741096 7.614167 8.715067 37 H 6.504478 5.571611 7.605637 6.821244 7.746794 38 H 6.955622 5.255125 7.803169 6.327451 7.532593 39 H 8.826253 7.037794 9.711297 8.112403 9.396683 40 H 11.132490 10.224386 12.368133 11.554371 12.564774 41 H 11.230627 9.507893 12.165840 10.588773 11.876843 42 H 9.167964 8.470862 10.274715 9.656052 10.499832 43 H 2.913650 4.308257 4.247042 5.307077 5.284608 44 H 9.651662 8.133029 10.353616 8.948730 10.033906 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265164 0.000000 34 H 9.959634 2.608901 1.777350 0.000000 35 H 8.271470 3.056879 4.254529 4.738789 0.000000 36 H 9.999294 2.498745 4.718846 4.533596 1.773681 37 H 9.061962 2.475385 4.855803 4.874970 1.772259 38 H 8.700248 4.038326 2.603663 3.470057 3.477680 39 H 10.548635 4.311492 4.531880 4.585640 3.549684 40 H 13.927015 4.477944 6.132911 4.635491 6.447291 41 H 13.026638 5.789064 6.596796 6.113128 5.568030 42 H 11.771216 4.910166 3.575967 2.545159 6.840900 43 H 6.623868 5.149574 4.681490 5.390047 5.915653 44 H 11.009828 6.969150 4.770590 5.190582 7.126344 45 H 4.580014 6.836086 5.939945 7.091104 6.682246 46 H 4.595033 5.574951 4.423352 5.960514 3.854261 47 H 2.673218 8.949861 7.714417 9.121554 8.182232 48 H 2.673265 8.047486 6.637774 8.294697 6.107515 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814117 0.000000 39 H 3.163258 4.707225 2.416142 0.000000 40 H 4.955238 6.143328 6.051620 4.946092 0.000000 41 H 4.522482 6.287174 4.770826 2.497654 4.292754 42 H 6.428772 7.184702 4.526896 5.369509 4.672735 43 H 6.811776 5.584841 6.680563 8.355611 9.334184 44 H 7.266027 8.341990 3.683774 4.666421 7.111650 45 H 7.984697 6.706387 7.484905 9.329380 11.167918 46 H 5.552142 4.969963 4.337092 6.019839 9.470242 47 H 9.723122 8.513969 8.835246 10.768342 13.269635 48 H 7.863757 7.240239 6.406028 8.085231 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244337 0.000000 43 H 10.484358 7.601768 0.000000 44 H 5.792656 4.165204 9.321248 0.000000 45 H 11.664990 9.218140 2.253679 10.135931 0.000000 46 H 8.490688 7.914039 4.778576 7.370077 4.288527 47 H 13.215800 11.090518 4.696742 11.287961 2.452413 48 H 10.533777 10.054177 6.327486 8.902253 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992144786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000626 -0.000002948 -0.000002175 2 9 0.000000451 -0.000002131 -0.000000418 3 9 -0.000000291 0.000001323 0.000000383 4 8 -0.000000322 0.000001434 0.000000526 5 7 -0.000000019 -0.000000920 0.000002919 6 7 0.000000301 -0.000000055 -0.000001433 7 7 -0.000000144 0.000000268 0.000003501 8 7 0.000000072 -0.000000844 0.000005189 9 7 -0.000000469 0.000002227 -0.000000564 10 6 -0.000000058 0.000000088 0.000000231 11 6 0.000000053 -0.000000289 -0.000001486 12 6 0.000000146 -0.000001163 0.000001270 13 6 -0.000000135 0.000000402 0.000000157 14 6 -0.000000087 0.000000949 -0.000002673 15 6 0.000000110 -0.000001160 -0.000001418 16 6 0.000000070 -0.000000743 -0.000000078 17 6 -0.000000302 0.000001857 0.000000670 18 6 0.000000208 -0.000001205 -0.000001612 19 6 0.000000214 -0.000000424 0.000000074 20 6 -0.000000492 0.000002187 0.000000624 21 6 0.000000321 -0.000001792 0.000003835 22 6 0.000000617 -0.000002629 -0.000001935 23 6 -0.000000178 0.000001045 0.000000234 24 6 0.000000151 -0.000000451 -0.000001424 25 6 -0.000000323 0.000000266 0.000005052 26 6 0.000000250 -0.000001298 -0.000001743 27 6 -0.000000230 0.000001054 -0.000000828 28 6 0.000000138 -0.000000680 -0.000001275 29 6 -0.000000479 0.000001780 -0.000000750 30 6 -0.000000225 0.000000941 -0.000001002 31 6 0.000000047 0.000001659 -0.000000984 32 1 0.000000301 -0.000001236 -0.000001881 33 1 0.000000210 -0.000001352 0.000001370 34 1 0.000000402 -0.000002317 0.000000956 35 1 -0.000000283 0.000001928 -0.000002292 36 1 -0.000000171 0.000001481 -0.000002589 37 1 -0.000000010 0.000000657 -0.000003798 38 1 -0.000000299 0.000001500 0.000001733 39 1 -0.000000537 0.000002750 0.000000785 40 1 0.000000241 -0.000001357 -0.000000259 41 1 -0.000000674 0.000003335 0.000000857 42 1 0.000000402 -0.000002743 0.000003507 43 1 0.000000735 -0.000003563 -0.000002176 44 1 -0.000000405 0.000001167 0.000005817 45 1 0.000000540 -0.000002447 -0.000002182 46 1 -0.000000277 0.000001712 -0.000000618 47 1 0.000000332 -0.000001231 -0.000001802 48 1 -0.000000526 0.000002968 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005817 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000073 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= 1.64D-11 DEPred=-8.91D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00295 0.00336 0.00471 0.00605 Eigenvalues --- 0.00914 0.01008 0.01301 0.01542 0.01631 Eigenvalues --- 0.01858 0.01930 0.02062 0.02121 0.02150 Eigenvalues --- 0.02174 0.02186 0.02205 0.02220 0.02225 Eigenvalues --- 0.02234 0.02239 0.02267 0.02276 0.02303 Eigenvalues --- 0.02309 0.02313 0.02322 0.02388 0.02523 Eigenvalues --- 0.02541 0.02975 0.03151 0.03642 0.03922 Eigenvalues --- 0.04961 0.05107 0.05495 0.05583 0.05692 Eigenvalues --- 0.05811 0.05928 0.06289 0.06808 0.07187 Eigenvalues --- 0.07736 0.08406 0.08805 0.09404 0.12351 Eigenvalues --- 0.14534 0.14976 0.15749 0.15992 0.16001 Eigenvalues --- 0.16002 0.16006 0.16012 0.16018 0.16029 Eigenvalues --- 0.16099 0.16120 0.16159 0.16687 0.17499 Eigenvalues --- 0.18108 0.19186 0.21215 0.21978 0.22444 Eigenvalues --- 0.22778 0.23124 0.23887 0.23967 0.24311 Eigenvalues --- 0.24574 0.24825 0.24921 0.25002 0.25081 Eigenvalues --- 0.25299 0.25954 0.26251 0.27050 0.27529 Eigenvalues --- 0.28493 0.29638 0.30239 0.31548 0.32330 Eigenvalues --- 0.32426 0.32712 0.34206 0.34580 0.34684 Eigenvalues --- 0.34797 0.34842 0.35014 0.35116 0.35462 Eigenvalues --- 0.35515 0.35544 0.35626 0.35649 0.35692 Eigenvalues --- 0.35712 0.35781 0.35891 0.36185 0.36230 Eigenvalues --- 0.36792 0.40969 0.42462 0.42672 0.42857 Eigenvalues --- 0.43330 0.44614 0.45848 0.46475 0.46787 Eigenvalues --- 0.47165 0.47402 0.47922 0.48132 0.48253 Eigenvalues --- 0.48869 0.49815 0.50497 0.51322 0.52629 Eigenvalues --- 0.52898 0.54568 0.55529 0.56330 0.61717 Eigenvalues --- 0.64226 0.66755 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.15866552D-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: 0.58348 0.41652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 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0.00000 1.85476 A18 1.91779 0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07467 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0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00000 0.00001 1.38825 D8 3.11539 0.00000 0.00000 0.00001 0.00001 3.11539 D9 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 0.00000 0.00001 -0.97965 D11 1.10998 0.00000 0.00000 0.00001 0.00001 1.10999 D12 -3.11383 0.00000 0.00000 0.00001 0.00001 -3.11383 D13 2.12968 0.00000 0.00000 0.00001 0.00001 2.12969 D14 -2.06387 0.00000 0.00000 0.00001 0.00002 -2.06386 D15 -0.00450 0.00000 0.00000 0.00001 0.00002 -0.00449 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 -0.00000 -0.00000 -0.00001 -0.00001 -3.11645 D19 0.03062 0.00000 -0.00000 -0.00001 -0.00001 0.03061 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 -0.00000 -0.00000 -0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 -0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D25 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3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01306 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 -0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 -0.00000 0.00000 -0.00000 3.13162 D112 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 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 0.000024 0.000004 NO Predicted change in Energy=-2.257807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742106 2.564959 2 9 0 -3.544089 -1.096308 1.742074 3 9 0 -7.012074 -1.095452 -1.396280 4 8 0 -0.865235 0.259243 -1.277722 5 7 0 -2.115854 2.041383 0.697988 6 7 0 1.541438 -1.027597 0.241458 7 7 0 -1.825187 2.732953 -0.428584 8 7 0 -3.466536 3.760646 0.715320 9 7 0 8.631448 0.989120 -1.646293 10 6 0 -1.554564 -0.222022 -0.147400 11 6 0 -0.891113 -1.573636 0.259091 12 6 0 -1.418856 0.803648 1.001160 13 6 0 -3.034126 -0.459194 -0.479889 14 6 0 -0.807402 -2.533739 -0.931435 15 6 0 0.474800 -1.398877 0.874062 16 6 0 -3.958746 -0.882447 0.470416 17 6 0 -3.520406 -0.262428 -1.771214 18 6 0 2.647323 -0.984045 1.066491 19 6 0 -5.295156 -1.103955 0.198082 20 6 0 -4.854927 -0.471516 -2.097395 21 6 0 -3.096802 2.668763 1.361303 22 6 0 2.403779 -1.338327 2.362191 23 6 0 -5.719135 -0.888641 -1.101609 24 6 0 3.943456 -0.568810 0.499217 25 6 0 -2.662865 3.751176 -0.373900 26 6 0 5.124089 -0.627946 1.248147 27 6 0 4.002205 -0.102732 -0.818174 28 6 0 6.330486 -0.227895 0.702079 29 6 0 5.204146 0.298959 -1.375119 30 6 0 6.375545 0.238918 -0.615446 31 6 0 7.623694 0.653862 -1.186121 32 1 0 -1.536254 -2.013697 1.023191 33 1 0 -0.361581 1.030395 1.145482 34 1 0 -1.833000 0.414647 1.929545 35 1 0 -0.149585 -2.126563 -1.698743 36 1 0 -1.795157 -2.698607 -1.365867 37 1 0 -0.410398 -3.497930 -0.606849 38 1 0 -1.056853 1.213240 -1.356963 39 1 0 -2.821403 0.056147 -2.533927 40 1 0 -5.975929 -1.431713 0.973075 41 1 0 -5.224434 -0.316804 -3.103685 42 1 0 -3.499177 2.303538 2.295310 43 1 0 3.089955 -1.379109 3.194273 44 1 0 -2.689039 4.508815 -1.144073 45 1 0 5.108159 -0.995941 2.267393 46 1 0 3.089240 -0.058903 -1.398312 47 1 0 7.239660 -0.278099 1.289775 48 1 0 5.240049 0.660407 -2.396303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623218 4.258279 6.295465 0.000000 5 N 5.099222 3.602093 6.180506 2.939982 0.000000 6 N 2.557090 5.302750 8.709153 3.123450 4.796127 7 N 5.967310 4.725423 6.518966 2.785998 1.353484 8 N 7.173829 4.964901 6.372706 4.795707 2.186438 9 N 9.345741 12.809128 15.783781 9.531819 11.050222 10 C 3.869028 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076584 6.358858 2.392051 3.842002 12 C 3.690749 2.945403 6.374824 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912645 14 C 3.907780 4.086969 6.386134 2.814961 5.029791 15 C 1.746878 4.122677 7.829419 3.029064 4.310206 16 C 5.222992 1.354544 3.585072 3.732191 3.463642 17 C 6.261885 3.610971 3.609189 2.750565 3.657494 18 C 2.535244 6.229174 9.969032 4.402177 5.654809 19 C 6.521439 2.334567 2.343047 4.864207 4.500113 20 C 7.398974 4.104898 2.352476 4.138057 4.650951 21 C 5.973868 3.810618 6.091217 4.213089 1.340094 22 C 1.716314 5.985003 10.141173 5.146615 5.883799 23 C 7.483051 3.586151 1.342122 4.990892 4.980684 24 C 3.981809 7.608304 11.130764 5.192947 6.600595 25 C 7.102611 5.362089 6.591713 4.030131 2.090827 26 C 4.703768 8.694863 12.429723 6.560421 7.735940 27 C 4.972216 8.030480 11.074025 4.902467 6.657823 28 C 6.076777 9.967094 13.534388 7.478991 8.745873 29 C 6.288666 9.391234 12.295563 6.070293 7.804884 30 C 6.760814 10.282990 13.476594 7.271033 8.779399 31 C 8.190625 11.677192 14.741437 8.498590 10.016680 32 H 2.769234 2.321595 6.056535 3.303138 4.109181 33 H 3.306488 3.873905 7.430264 2.592346 2.073600 34 H 3.423000 2.290405 6.337532 3.353696 2.059857 35 H 4.374086 4.941994 6.946109 2.526160 5.194449 36 H 4.778490 3.909658 5.457770 3.101839 5.179754 37 H 3.805941 4.594045 7.069457 3.843605 5.940973 38 H 5.231927 4.596127 6.387195 0.976272 2.455631 39 H 6.478660 4.487161 4.492454 2.333643 3.858009 40 H 6.916774 2.572489 2.607778 5.834776 5.199831 41 H 8.356738 5.187733 2.591753 4.761154 5.447663 42 H 5.871841 3.444857 6.125473 4.887059 2.129260 43 H 2.452044 6.797014 11.099758 6.190837 6.710563 44 H 8.040163 6.362260 7.082375 4.626335 3.132084 45 H 4.433534 8.668762 12.662244 7.058665 7.992167 46 H 4.901230 7.412104 10.154358 3.969085 5.991550 47 H 6.775763 10.824199 14.525663 8.518809 9.656907 48 H 7.110881 9.867791 12.417633 6.219860 8.098830 6 7 8 9 10 6 N 0.000000 7 N 5.091646 0.000000 8 N 6.944899 2.249154 0.000000 9 N 7.609139 10.670755 12.634073 0.000000 10 C 3.222637 2.980634 4.501285 10.366696 0.000000 11 C 2.493145 4.460056 5.941003 10.043773 1.559572 12 C 3.562856 2.435465 3.608121 10.394808 1.545835 13 C 4.666820 3.413791 4.407103 11.812863 1.534896 14 C 3.026746 5.387652 7.028661 10.100171 2.552841 15 C 1.294509 4.904982 6.494614 8.864854 2.558650 16 C 5.506860 4.293179 4.675528 12.903341 2.568647 17 C 5.500782 3.694419 4.729786 12.216773 2.550087 18 C 1.380419 6.004555 7.746915 6.860199 4.439602 19 C 6.837158 5.211071 5.222618 14.203274 3.858652 20 C 6.833224 4.715176 5.267846 13.572740 3.841501 21 C 6.035759 2.196546 1.321441 12.223693 3.607120 22 C 2.310345 6.499839 7.948101 7.763299 4.817952 23 C 7.385056 5.360199 5.476431 14.483160 4.324182 24 C 2.458987 6.711163 8.584805 5.385873 5.546765 25 C 6.394646 1.319648 1.353654 11.696557 4.131093 26 C 3.742797 7.899336 9.661392 4.826412 6.834964 27 C 2.834355 6.492410 8.547478 4.827817 5.598379 28 C 4.877158 8.749858 10.577820 3.505767 7.930678 29 C 4.217642 7.498786 9.567337 3.506602 6.889040 30 C 5.070201 8.573631 10.537555 2.591244 7.957271 31 C 6.469863 9.704527 11.673080 1.157465 9.278283 32 H 3.325009 4.972105 6.096214 10.932759 2.140262 33 H 2.945178 2.741994 4.156928 9.416491 2.159467 34 H 4.039373 3.306868 3.916439 11.073451 2.190108 35 H 2.798511 5.294889 7.175590 9.317552 2.829825 36 H 4.063082 5.511919 6.989049 11.063094 2.770564 37 H 3.260650 6.391973 7.985928 10.147367 3.500255 38 H 3.785157 1.939524 4.073108 9.695212 1.941838 39 H 5.283147 3.548268 4.969619 11.525022 2.716205 40 H 7.563688 6.044646 5.772702 15.036522 4.718822 41 H 7.581045 5.292643 5.856672 13.993388 4.713444 42 H 6.381423 3.225870 2.149558 12.822480 4.015819 43 H 3.352698 7.361574 8.691943 7.729667 5.837567 44 H 7.104117 2.100440 2.149791 11.865661 4.966005 45 H 4.102062 8.321312 9.927711 5.627697 7.128958 46 H 2.454161 5.734669 7.876204 5.645876 4.812100 47 H 5.842127 9.705187 11.457054 3.487609 8.911060 48 H 4.846325 7.621348 9.751836 3.488861 7.211311 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391814 3.823993 4.481736 17 C 3.571357 3.638556 1.393810 3.636547 4.924497 18 C 3.676961 4.442289 5.911482 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843555 5.816899 20 C 4.741257 4.799341 2.435528 4.689849 6.172159 21 C 4.906922 2.534533 3.630155 6.128949 5.435019 22 C 3.915956 4.588355 6.198476 4.752753 2.437039 23 C 5.062660 5.077192 2.789307 5.182705 6.521384 24 C 4.943722 5.557875 7.046795 5.336512 3.586237 25 C 5.647425 3.482279 4.228035 6.576757 6.158360 26 C 6.168891 6.702283 8.340927 6.600394 4.727596 27 C 5.221936 5.789594 7.053471 5.390263 4.121437 28 C 7.359262 7.823415 9.441742 7.676895 5.974097 29 C 6.582509 7.054471 8.321380 6.660310 5.505286 30 C 7.540191 7.980290 9.436506 7.705985 6.302365 31 C 8.919211 9.304534 10.739031 9.017153 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149143 2.583518 34 H 2.762397 1.088455 2.830490 4.234387 3.119111 35 H 2.165341 4.181705 3.547718 1.089622 2.745670 36 H 2.173326 4.243844 2.708316 1.091592 3.443731 37 H 2.164220 4.701729 4.016713 1.092077 2.717112 38 H 3.225798 2.420652 2.734209 3.779305 3.761195 39 H 3.766054 3.875917 2.128356 3.651259 4.959479 40 H 5.136660 5.075878 3.422148 5.617409 6.451572 41 H 5.627217 5.708555 3.420823 5.398486 7.033820 42 H 5.097124 2.872670 3.943437 6.407557 5.614296 43 H 4.949953 5.468414 7.200700 5.791720 3.496113 44 H 6.495969 4.465832 5.024075 7.292690 6.998826 45 H 6.352815 6.887945 8.610021 6.898636 4.855074 46 H 4.569968 5.179227 6.204784 4.639677 3.714096 47 H 8.297601 8.730600 10.426657 8.647363 6.869665 48 H 7.045084 7.476917 8.566687 6.994288 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633685 6.827459 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761345 4.310914 6.813581 4.518766 4.991487 22 C 6.653448 7.303326 1.365162 8.000744 8.563182 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908476 7.807559 1.474510 9.258996 9.174062 25 C 4.884940 4.335536 7.259142 5.552334 5.060306 26 C 9.119623 9.163921 2.508819 10.482838 10.526058 27 C 8.102170 7.584423 2.482817 9.406176 8.956628 28 C 10.312632 10.156695 3.777598 11.669492 11.532990 29 C 9.421269 8.751563 3.760970 10.708803 10.114359 30 C 10.451513 9.975821 4.268980 11.775840 11.350084 31 C 11.800732 11.197004 5.702742 13.111164 12.562360 32 H 2.730157 3.848702 4.308639 3.954463 4.809363 33 H 4.129681 4.489620 3.621839 5.458312 5.741267 34 H 2.886226 4.123274 4.772263 4.158201 5.112101 35 H 4.556620 3.852621 4.095676 5.578581 5.003833 36 H 3.369198 3.012601 5.347122 4.151969 3.854512 37 H 4.537844 4.636418 4.297597 5.499081 5.579852 38 H 4.018980 2.901430 4.941873 5.074522 4.220428 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635369 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700262 4.808456 7.077970 4.385763 5.369809 43 H 7.572995 8.342657 2.208949 8.908589 9.588881 44 H 5.769266 4.883567 7.970876 6.332173 5.513945 45 H 9.243958 9.555131 2.738251 10.607670 10.889879 46 H 7.337879 6.623285 2.669538 8.598762 7.985534 47 H 11.244593 11.186998 4.651642 12.609339 12.561424 48 H 9.757884 8.831078 4.627893 10.992468 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059415 8.842051 0.000000 24 C 7.796813 2.536421 9.799521 0.000000 25 C 2.090657 7.685058 5.603413 7.941542 0.000000 26 C 8.857998 3.024205 11.097965 1.399388 9.079890 27 C 7.926360 3.767808 9.757174 1.398642 7.711883 28 C 9.884278 4.405457 12.201772 2.419770 9.892982 29 C 9.055921 4.948761 10.991054 2.419813 8.649283 30 C 9.976825 5.208546 12.156851 2.794630 9.699853 31 C 11.201706 6.618674 13.431960 4.228409 10.773410 32 H 4.947228 4.215793 4.824627 5.691174 6.037788 33 H 3.195662 3.839068 6.118455 4.637722 3.873897 34 H 2.645965 4.605475 5.097891 6.031622 4.138473 35 H 6.406646 4.861293 5.736629 4.900062 6.528369 36 H 6.159577 5.777529 4.329367 6.398926 6.583055 37 H 7.008458 4.625871 5.935981 5.362758 7.594564 38 H 3.697148 5.684943 5.120545 5.623540 3.160190 39 H 4.698342 7.295139 3.367642 7.440017 4.282999 40 H 5.025335 8.494579 2.159903 9.968116 6.297068 41 H 5.777244 9.439754 2.140102 9.853661 5.528275 42 H 1.080585 6.936321 5.163069 8.177354 3.149564 43 H 7.617152 1.079287 9.813013 2.940813 8.493917 44 H 3.135119 8.509980 6.189976 8.513088 1.080679 45 H 9.031745 2.727615 11.339840 2.159958 9.481580 46 H 7.302242 4.030901 8.852343 2.142500 6.975158 47 H 10.748560 5.065560 13.191734 3.402125 10.819560 48 H 9.362488 5.889196 11.143586 3.402376 8.723475 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518860 8.387846 33 H 5.731773 4.917576 6.823757 6.153515 7.008294 34 H 7.067700 6.470491 8.280219 7.775320 8.595817 35 H 6.224279 4.701984 7.166603 5.886453 7.024696 36 H 7.680929 6.375573 8.741103 7.614179 8.715076 37 H 6.504488 5.571633 7.605652 6.821269 7.746815 38 H 6.955617 5.255106 7.803159 6.327428 7.532576 39 H 8.826262 7.037803 9.711306 8.112412 9.396692 40 H 11.132479 10.224378 12.368122 11.554363 12.564765 41 H 11.230636 9.507905 12.165850 10.588786 11.876855 42 H 9.167926 8.470811 10.274668 9.655994 10.499776 43 H 2.913650 4.308257 4.247042 5.307076 5.284608 44 H 9.651632 8.132977 10.353575 8.948667 10.033850 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327231 3.265166 0.000000 34 H 9.959601 2.608906 1.777350 0.000000 35 H 8.271482 3.056879 4.254520 4.738787 0.000000 36 H 9.999305 2.498746 4.718842 4.533599 1.773681 37 H 9.061985 2.475384 4.855798 4.874971 1.772259 38 H 8.700229 4.038326 2.603664 3.470056 3.477676 39 H 10.548644 4.311491 4.531880 4.585634 3.549700 40 H 13.927006 4.477938 6.132911 4.635487 6.447302 41 H 13.026652 5.789061 6.596795 6.113121 5.568050 42 H 11.771154 4.910181 3.575962 2.545160 6.840908 43 H 6.623868 5.149573 4.681491 5.390045 5.915650 44 H 11.009764 6.969154 4.770590 5.190582 7.126340 45 H 4.580014 6.836086 5.939931 7.091092 6.682245 46 H 4.595034 5.574952 4.423305 5.960480 3.854279 47 H 2.673218 8.949862 7.714392 9.121533 8.182237 48 H 2.673265 8.047487 6.637726 8.294660 6.107532 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814114 0.000000 39 H 3.163261 4.707232 2.416142 0.000000 40 H 4.955252 6.143333 6.051624 4.946092 0.000000 41 H 4.522493 6.287185 4.770829 2.497654 4.292754 42 H 6.428792 7.184714 4.526896 5.369513 4.672762 43 H 6.811774 5.584837 6.680572 8.355620 9.334170 44 H 7.266027 8.341989 3.683771 4.666418 7.111668 45 H 7.984698 6.706391 7.484905 9.329389 11.167907 46 H 5.552155 4.969989 4.337067 6.019847 9.470236 47 H 9.723127 8.513982 8.835239 10.768352 13.269623 48 H 7.863771 7.240267 6.406000 8.085238 11.896547 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484362 7.601755 0.000000 44 H 5.792659 4.165204 9.321248 0.000000 45 H 11.664998 9.218111 2.253680 10.135913 0.000000 46 H 8.490700 7.913988 4.778576 7.370020 4.288527 47 H 13.215810 11.090472 4.696743 11.287924 2.452414 48 H 10.533791 10.054113 6.327486 8.902178 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995891382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000629 -0.000002937 -0.000001993 2 9 0.000000449 -0.000002155 -0.000000316 3 9 -0.000000196 0.000001313 0.000000368 4 8 -0.000000203 0.000001443 0.000000590 5 7 0.000000135 -0.000000918 0.000002915 6 7 0.000000033 -0.000000345 -0.000001425 7 7 -0.000000119 0.000000458 0.000003605 8 7 -0.000000019 -0.000001125 0.000005182 9 7 -0.000000397 0.000002141 -0.000000680 10 6 -0.000000074 0.000000121 0.000000143 11 6 0.000000115 -0.000000466 -0.000001514 12 6 0.000000161 -0.000001266 0.000001383 13 6 -0.000000053 0.000000411 0.000000262 14 6 -0.000000120 0.000001019 -0.000002637 15 6 0.000000264 -0.000000927 -0.000001638 16 6 0.000000080 -0.000000693 -0.000000171 17 6 -0.000000400 0.000001854 0.000000530 18 6 0.000000286 -0.000001115 -0.000001543 19 6 0.000000119 -0.000000456 0.000000009 20 6 -0.000000404 0.000002195 0.000000618 21 6 0.000000062 -0.000001577 0.000003855 22 6 0.000000567 -0.000002628 -0.000001962 23 6 -0.000000286 0.000001010 0.000000311 24 6 0.000000137 -0.000000446 -0.000001377 25 6 -0.000000217 0.000000321 0.000004968 26 6 0.000000325 -0.000001233 -0.000001692 27 6 -0.000000147 0.000001090 -0.000001001 28 6 0.000000180 -0.000000590 -0.000001505 29 6 -0.000000339 0.000001718 -0.000000677 30 6 -0.000000162 0.000000892 -0.000001050 31 6 -0.000000291 0.000001690 -0.000000700 32 1 0.000000315 -0.000001245 -0.000001875 33 1 0.000000201 -0.000001350 0.000001323 34 1 0.000000405 -0.000002261 0.000000976 35 1 -0.000000289 0.000001909 -0.000002289 36 1 -0.000000188 0.000001480 -0.000002593 37 1 -0.000000013 0.000000657 -0.000003809 38 1 -0.000000370 0.000001485 0.000001682 39 1 -0.000000555 0.000002771 0.000000778 40 1 0.000000270 -0.000001366 -0.000000241 41 1 -0.000000664 0.000003329 0.000000854 42 1 0.000000439 -0.000002773 0.000003471 43 1 0.000000756 -0.000003569 -0.000002145 44 1 -0.000000416 0.000001175 0.000005843 45 1 0.000000529 -0.000002412 -0.000002137 46 1 -0.000000277 0.000001688 -0.000000627 47 1 0.000000287 -0.000001222 -0.000001771 48 1 -0.000000545 0.000002906 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000033 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= -1.82D-12 DEPred=-2.26D-11 R= 8.06D-02 Trust test= 8.06D-02 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00244 0.00315 0.00406 0.00620 Eigenvalues --- 0.00765 0.01012 0.01331 0.01542 0.01590 Eigenvalues --- 0.01848 0.01939 0.02066 0.02121 0.02147 Eigenvalues --- 0.02174 0.02187 0.02204 0.02216 0.02224 Eigenvalues --- 0.02234 0.02239 0.02267 0.02274 0.02300 Eigenvalues --- 0.02305 0.02312 0.02321 0.02383 0.02523 Eigenvalues --- 0.02537 0.02978 0.03077 0.03622 0.03923 Eigenvalues --- 0.04946 0.05146 0.05509 0.05596 0.05690 Eigenvalues --- 0.05898 0.05928 0.06390 0.06869 0.07234 Eigenvalues --- 0.07748 0.08404 0.08863 0.09406 0.12640 Eigenvalues --- 0.14973 0.15016 0.15714 0.15990 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16029 Eigenvalues --- 0.16095 0.16104 0.16155 0.16701 0.17526 Eigenvalues --- 0.18241 0.19291 0.21227 0.21988 0.22456 Eigenvalues --- 0.22789 0.23202 0.23859 0.24073 0.24353 Eigenvalues --- 0.24546 0.24813 0.24959 0.25002 0.25099 Eigenvalues --- 0.25392 0.25934 0.26270 0.27076 0.27588 Eigenvalues --- 0.28528 0.29625 0.30189 0.31572 0.32233 Eigenvalues --- 0.32369 0.33047 0.34225 0.34579 0.34686 Eigenvalues --- 0.34798 0.34844 0.35011 0.35148 0.35486 Eigenvalues --- 0.35517 0.35550 0.35623 0.35648 0.35708 Eigenvalues --- 0.35722 0.35768 0.35903 0.36211 0.36228 Eigenvalues --- 0.36709 0.41006 0.42545 0.42842 0.43072 Eigenvalues --- 0.43325 0.44673 0.45579 0.46470 0.46802 Eigenvalues --- 0.47144 0.47328 0.47913 0.48124 0.48278 Eigenvalues --- 0.48777 0.49788 0.50283 0.51336 0.52894 Eigenvalues --- 0.53124 0.54493 0.55587 0.56317 0.61689 Eigenvalues --- 0.64161 0.66610 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.47266782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68385 0.31615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 0.00000 1.87160 A21 1.94786 0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 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0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.923370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742099 2.564960 2 9 0 -3.544090 -1.096303 1.742074 3 9 0 -7.012071 -1.095454 -1.396285 4 8 0 -0.865233 0.259249 -1.277719 5 7 0 -2.115859 2.041383 0.697992 6 7 0 1.541440 -1.027596 0.241458 7 7 0 -1.825194 2.732957 -0.428578 8 7 0 -3.466551 3.760639 0.715324 9 7 0 8.631453 0.989108 -1.646298 10 6 0 -1.554563 -0.222018 -0.147399 11 6 0 -0.891111 -1.573632 0.259091 12 6 0 -1.418857 0.803650 1.001163 13 6 0 -3.034125 -0.459192 -0.479890 14 6 0 -0.807400 -2.533735 -0.931434 15 6 0 0.474801 -1.398873 0.874063 16 6 0 -3.958745 -0.882444 0.470415 17 6 0 -3.520403 -0.262427 -1.771216 18 6 0 2.647325 -0.984044 1.066491 19 6 0 -5.295155 -1.103954 0.198080 20 6 0 -4.854923 -0.471517 -2.097399 21 6 0 -3.096812 2.668756 1.361306 22 6 0 2.403781 -1.338322 2.362192 23 6 0 -5.719133 -0.888641 -1.101612 24 6 0 3.943459 -0.568811 0.499216 25 6 0 -2.662878 3.751174 -0.373895 26 6 0 5.124091 -0.627945 1.248147 27 6 0 4.002208 -0.102737 -0.818177 28 6 0 6.330488 -0.227896 0.702078 29 6 0 5.204150 0.298950 -1.375122 30 6 0 6.375549 0.238912 -0.615448 31 6 0 7.623698 0.653853 -1.186124 32 1 0 -1.536252 -2.013694 1.023191 33 1 0 -0.361583 1.030400 1.145484 34 1 0 -1.832999 0.414647 1.929548 35 1 0 -0.149583 -2.126560 -1.698742 36 1 0 -1.795155 -2.698603 -1.365867 37 1 0 -0.410398 -3.497927 -0.606849 38 1 0 -1.056854 1.213245 -1.356960 39 1 0 -2.821399 0.056147 -2.533928 40 1 0 -5.975929 -1.431710 0.973071 41 1 0 -5.224429 -0.316807 -3.103689 42 1 0 -3.499187 2.303529 2.295313 43 1 0 3.089956 -1.379104 3.194274 44 1 0 -2.689055 4.508814 -1.144067 45 1 0 5.108160 -0.995936 2.267394 46 1 0 3.089244 -0.058910 -1.398315 47 1 0 7.239662 -0.278099 1.289775 48 1 0 5.240054 0.660394 -2.396308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623216 4.258279 6.295465 0.000000 5 N 5.099220 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302752 8.709153 3.123451 4.796132 7 N 5.967308 4.725416 6.518962 2.786000 1.353484 8 N 7.173827 4.964887 6.372694 4.795707 2.186438 9 N 9.345741 12.809131 15.783780 9.531820 11.050235 10 C 3.869027 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690746 2.945401 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907782 4.086971 6.386131 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029064 4.310207 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261884 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229176 9.969032 4.402177 5.654814 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138058 4.650952 21 C 5.973866 3.810605 6.091210 4.213089 1.340094 22 C 1.716314 5.985006 10.141173 5.146614 5.883801 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981809 7.608307 11.130763 5.192947 6.600602 25 C 7.102610 5.362079 6.591704 4.030132 2.090827 26 C 4.703768 8.694866 12.429723 6.560421 7.735946 27 C 4.972217 8.030484 11.074025 4.902469 6.657835 28 C 6.076777 9.967097 13.534388 7.478991 8.745880 29 C 6.288667 9.391238 12.295562 6.070295 7.804896 30 C 6.760814 10.282993 13.476594 7.271034 8.779409 31 C 8.190624 11.677195 14.741437 8.498592 10.016691 32 H 2.769235 2.321597 6.056535 3.303139 4.109179 33 H 3.306487 3.873905 7.430264 2.592344 2.073600 34 H 3.422996 2.290404 6.337535 3.353696 2.059856 35 H 4.374086 4.941996 6.946107 2.526163 5.194451 36 H 4.778492 3.909660 5.457767 3.101840 5.179752 37 H 3.805944 4.594047 7.069453 3.843606 5.940973 38 H 5.231926 4.596125 6.387193 0.976271 2.455633 39 H 6.478659 4.487161 4.492454 2.333644 3.858012 40 H 6.916775 2.572489 2.607778 5.834776 5.199825 41 H 8.356737 5.187733 2.591753 4.761155 5.447665 42 H 5.871838 3.444843 6.125466 4.887059 2.129260 43 H 2.452044 6.797017 11.099758 6.190836 6.710564 44 H 8.040162 6.362249 7.082365 4.626336 3.132084 45 H 4.433534 8.668764 12.662244 7.058664 7.992170 46 H 4.901230 7.412108 10.154358 3.969088 5.991563 47 H 6.775763 10.824202 14.525662 8.518808 9.656913 48 H 7.110881 9.867795 12.417633 6.219863 8.098844 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944905 2.249154 0.000000 9 N 7.609139 10.670769 12.634094 0.000000 10 C 3.222638 2.980634 4.501282 10.366699 0.000000 11 C 2.493145 4.460057 5.941001 10.043773 1.559572 12 C 3.562860 2.435465 3.608121 10.394814 1.545835 13 C 4.666821 3.413789 4.407096 11.812865 1.534895 14 C 3.026744 5.387653 7.028658 10.100168 2.552841 15 C 1.294509 4.904984 6.494615 8.864854 2.558650 16 C 5.506862 4.293175 4.675516 12.903343 2.568647 17 C 5.500781 3.694419 4.729782 12.216773 2.550087 18 C 1.380419 6.004561 7.746923 6.860199 4.439603 19 C 6.837159 5.211066 5.222604 14.203275 3.858652 20 C 6.833223 4.715175 5.267839 13.572739 3.841501 21 C 6.035764 2.196547 1.321441 12.223710 3.607118 22 C 2.310345 6.499841 7.948105 7.763299 4.817952 23 C 7.385056 5.360196 5.476420 14.483160 4.324182 24 C 2.458987 6.711172 8.584817 5.385873 5.546766 25 C 6.394653 1.319648 1.353654 11.696578 4.131092 26 C 3.742797 7.899344 9.661403 4.826413 6.834965 27 C 2.834355 6.492424 8.547495 4.827817 5.598381 28 C 4.877158 8.749868 10.577834 3.505768 7.930679 29 C 4.217642 7.498801 9.567357 3.506602 6.889043 30 C 5.070201 8.573644 10.537573 2.591244 7.957273 31 C 6.469863 9.704541 11.673100 1.157465 9.278285 32 H 3.325009 4.972104 6.096208 10.932759 2.140262 33 H 2.945183 2.741993 4.156930 9.416498 2.159467 34 H 4.039374 3.306868 3.916439 11.073456 2.190108 35 H 2.798509 5.294893 7.175590 9.317549 2.829826 36 H 4.063080 5.511919 6.989043 11.063091 2.770563 37 H 3.260649 6.391975 7.985924 10.147364 3.500255 38 H 3.785160 1.939527 4.073109 9.695218 1.941838 39 H 5.283145 3.548272 4.969620 11.525021 2.716205 40 H 7.563689 6.044640 5.772685 15.036524 4.718822 41 H 7.581043 5.292644 5.856668 13.993386 4.713444 42 H 6.381428 3.225870 2.149558 12.822496 4.015817 43 H 3.352698 7.361576 8.691947 7.729666 5.837567 44 H 7.104125 2.100440 2.149791 11.865685 4.966003 45 H 4.102062 8.321316 9.927719 5.627697 7.128958 46 H 2.454161 5.734685 7.876222 5.645876 4.812103 47 H 5.842127 9.705195 11.457068 3.487609 8.911061 48 H 4.846325 7.621366 9.751859 3.488861 7.211315 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823993 4.481737 17 C 3.571356 3.638557 1.393810 3.636545 4.924496 18 C 3.676961 4.442291 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843554 5.816900 20 C 4.741256 4.799342 2.435528 4.689846 6.172158 21 C 4.906919 2.534533 3.630150 6.128946 5.435019 22 C 3.915957 4.588355 6.198477 4.752754 2.437039 23 C 5.062659 5.077192 2.789307 5.182703 6.521384 24 C 4.943722 5.557880 7.046796 5.336511 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168891 6.702286 8.340927 6.600394 4.727596 27 C 5.221936 5.789601 7.053472 5.390260 4.121437 28 C 7.359262 7.823419 9.441743 7.676894 5.974097 29 C 6.582509 7.054479 8.321381 6.660308 5.505286 30 C 7.540191 7.980296 9.436508 7.705983 6.302365 31 C 8.919211 9.304540 10.739033 9.017151 7.717823 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830492 4.234386 3.119110 35 H 2.165341 4.181707 3.547717 1.089622 2.745670 36 H 2.173326 4.243844 2.708314 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779306 3.761196 39 H 3.766052 3.875919 2.128356 3.651255 4.959477 40 H 5.136660 5.075877 3.422148 5.617409 6.451573 41 H 5.627215 5.708556 3.420823 5.398482 7.033819 42 H 5.097120 2.872669 3.943432 6.407552 5.614295 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024070 7.292690 6.998829 45 H 6.352815 6.887946 8.610021 6.898636 4.855074 46 H 4.569968 5.179235 6.204786 4.639673 3.714096 47 H 8.297601 8.730603 10.426658 8.647362 6.869665 48 H 7.045084 7.476926 8.566689 6.994285 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827458 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310912 6.813587 4.518755 4.991484 22 C 6.653449 7.303326 1.365162 8.000745 8.563182 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908478 7.807558 1.474510 9.258998 9.174061 25 C 4.884930 4.335533 7.259150 5.552324 5.060301 26 C 9.119625 9.163920 2.508819 10.482839 10.526057 27 C 8.102172 7.584422 2.482817 9.406177 8.956628 28 C 10.312634 10.156694 3.777598 11.669493 11.532990 29 C 9.421271 8.751563 3.760970 10.708805 10.114359 30 C 10.451515 9.975821 4.268980 11.775841 11.350083 31 C 11.800734 11.197004 5.702742 13.111166 12.562360 32 H 2.730158 3.848701 4.308639 3.954464 4.809363 33 H 4.129681 4.489620 3.621844 5.458312 5.741267 34 H 2.886228 4.123277 4.772264 4.158203 5.112104 35 H 4.556620 3.852619 4.095674 5.578581 5.003831 36 H 3.369197 3.012597 5.347121 4.151968 3.854508 37 H 4.537843 4.636415 4.297597 5.499079 5.579848 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700252 4.808454 7.077976 4.385752 5.369806 43 H 7.572996 8.342656 2.208949 8.908590 9.588880 44 H 5.769256 4.883564 7.970885 6.332161 5.513939 45 H 9.243959 9.555130 2.738251 10.607671 10.889879 46 H 7.337882 6.623285 2.669538 8.598763 7.985534 47 H 11.244595 11.186998 4.651642 12.609341 12.561423 48 H 9.757887 8.831079 4.627893 10.992470 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059408 8.842052 0.000000 24 C 7.796823 2.536421 9.799521 0.000000 25 C 2.090657 7.685062 5.603405 7.941554 0.000000 26 C 8.858007 3.024205 11.097965 1.399388 9.079900 27 C 7.926374 3.767809 9.757174 1.398642 7.711899 28 C 9.884288 4.405457 12.201772 2.419770 9.892995 29 C 9.055936 4.948762 10.991054 2.419813 8.649303 30 C 9.976839 5.208545 12.156852 2.794630 9.699871 31 C 11.201722 6.618674 13.431960 4.228409 10.773429 32 H 4.947222 4.215793 4.824627 5.691175 6.037784 33 H 3.195664 3.839070 6.118455 4.637728 3.873897 34 H 2.645965 4.605473 5.097894 6.031625 4.138473 35 H 6.406645 4.861292 5.736627 4.900060 6.528371 36 H 6.159572 5.777530 4.329364 6.398924 6.583052 37 H 7.008454 4.625872 5.935978 5.362757 7.594564 38 H 3.697149 5.684943 5.120543 5.623544 3.160192 39 H 4.698343 7.295138 3.367642 7.440015 4.283001 40 H 5.025323 8.494581 2.159903 9.968118 6.297056 41 H 5.777242 9.439753 2.140102 9.853659 5.528272 42 H 1.080585 6.936323 5.163062 8.177363 3.149564 43 H 7.617155 1.079287 9.813014 2.940813 8.493921 44 H 3.135119 8.509984 6.189966 8.513101 1.080679 45 H 9.031751 2.727614 11.339840 2.159958 9.481587 46 H 7.302257 4.030901 8.852343 2.142500 6.975177 47 H 10.748570 5.065560 13.191734 3.402125 10.819572 48 H 9.362506 5.889196 11.143586 3.402376 8.723498 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518860 8.387846 33 H 5.731777 4.917584 6.823762 6.153524 7.008301 34 H 7.067701 6.470496 8.280221 7.775326 8.595821 35 H 6.224278 4.701980 7.166601 5.886449 7.024694 36 H 7.680928 6.375570 8.741102 7.614176 8.715074 37 H 6.504488 5.571630 7.605651 6.821265 7.746813 38 H 6.955620 5.255113 7.803163 6.327435 7.532581 39 H 8.826261 7.037802 9.711305 8.112411 9.396691 40 H 11.132481 10.224380 12.368124 11.554365 12.564767 41 H 11.230635 9.507903 12.165849 10.588785 11.876854 42 H 9.167934 8.470824 10.274678 9.656008 10.499789 43 H 2.913649 4.308257 4.247042 5.307076 5.284607 44 H 9.651644 8.132995 10.353590 8.948689 10.033870 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327239 3.265167 0.000000 34 H 9.959606 2.608904 1.777350 0.000000 35 H 8.271479 3.056879 4.254522 4.738787 0.000000 36 H 9.999303 2.498746 4.718843 4.533598 1.773681 37 H 9.061983 2.475384 4.855800 4.874970 1.772259 38 H 8.700236 4.038326 2.603663 3.470056 3.477679 39 H 10.548643 4.311489 4.531880 4.585637 3.549696 40 H 13.927008 4.477940 6.132911 4.635488 6.447302 41 H 13.026650 5.789060 6.596796 6.113125 5.568047 42 H 11.771168 4.910175 3.575964 2.545160 6.840906 43 H 6.623867 5.149574 4.681493 5.390043 5.915649 44 H 11.009786 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836087 5.939933 7.091091 6.682245 46 H 4.595034 5.574952 4.423315 5.960487 3.854274 47 H 2.673218 8.949862 7.714397 9.121534 8.182235 48 H 2.673265 8.047487 6.637736 8.294667 6.107528 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163256 4.707228 2.416143 0.000000 40 H 4.955252 6.143332 6.051622 4.946092 0.000000 41 H 4.522488 6.287180 4.770828 2.497655 4.292754 42 H 6.428785 7.184709 4.526897 5.369514 4.672749 43 H 6.811775 5.584839 6.680572 8.355619 9.334173 44 H 7.266024 8.341989 3.683772 4.666419 7.111655 45 H 7.984699 6.706393 7.484906 9.329387 11.167909 46 H 5.552151 4.969984 4.337075 6.019846 9.470238 47 H 9.723127 8.513982 8.835242 10.768350 13.269625 48 H 7.863767 7.240263 6.406009 8.085238 11.896549 41 42 43 44 45 41 H 0.000000 42 H 6.244345 0.000000 43 H 10.484361 7.601758 0.000000 44 H 5.792655 4.165204 9.321253 0.000000 45 H 11.664997 9.218116 2.253679 10.135921 0.000000 46 H 8.490699 7.914001 4.778576 7.370040 4.288527 47 H 13.215809 11.090481 4.696742 11.287938 2.452414 48 H 10.533790 10.054129 6.327486 8.902203 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996016389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000629 -0.000002960 -0.000001990 2 9 0.000000441 -0.000002187 -0.000000306 3 9 -0.000000236 0.000001321 0.000000362 4 8 -0.000000260 0.000001406 0.000000599 5 7 0.000000002 -0.000000942 0.000003055 6 7 -0.000000010 -0.000000248 -0.000001392 7 7 -0.000000184 0.000000394 0.000003426 8 7 0.000000162 -0.000001097 0.000005290 9 7 -0.000000433 0.000002200 -0.000000601 10 6 -0.000000009 0.000000071 0.000000132 11 6 0.000000115 -0.000000392 -0.000001520 12 6 0.000000219 -0.000001327 0.000001333 13 6 -0.000000055 0.000000405 0.000000290 14 6 -0.000000112 0.000001049 -0.000002599 15 6 0.000000332 -0.000000968 -0.000001704 16 6 0.000000121 -0.000000682 -0.000000162 17 6 -0.000000411 0.000001870 0.000000509 18 6 0.000000272 -0.000001117 -0.000001598 19 6 0.000000032 -0.000000461 -0.000000047 20 6 -0.000000393 0.000002212 0.000000608 21 6 0.000000049 -0.000001522 0.000003781 22 6 0.000000537 -0.000002666 -0.000001944 23 6 -0.000000232 0.000001003 0.000000370 24 6 0.000000132 -0.000000445 -0.000001410 25 6 -0.000000268 0.000000396 0.000004965 26 6 0.000000318 -0.000001267 -0.000001715 27 6 -0.000000159 0.000001076 -0.000000911 28 6 0.000000174 -0.000000578 -0.000001556 29 6 -0.000000318 0.000001759 -0.000000683 30 6 -0.000000187 0.000000905 -0.000000960 31 6 -0.000000209 0.000001629 -0.000000845 32 1 0.000000298 -0.000001258 -0.000001865 33 1 0.000000221 -0.000001341 0.000001346 34 1 0.000000399 -0.000002279 0.000000986 35 1 -0.000000290 0.000001907 -0.000002300 36 1 -0.000000197 0.000001471 -0.000002598 37 1 0.000000005 0.000000655 -0.000003818 38 1 -0.000000360 0.000001470 0.000001721 39 1 -0.000000553 0.000002775 0.000000773 40 1 0.000000281 -0.000001363 -0.000000240 41 1 -0.000000655 0.000003337 0.000000872 42 1 0.000000465 -0.000002772 0.000003449 43 1 0.000000753 -0.000003568 -0.000002132 44 1 -0.000000405 0.000001178 0.000005849 45 1 0.000000530 -0.000002436 -0.000002141 46 1 -0.000000299 0.000001694 -0.000000632 47 1 0.000000288 -0.000001228 -0.000001780 48 1 -0.000000541 0.000002924 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000041 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= 3.59D-11 DEPred=-3.92D-12 R=-9.16D+00 Trust test=-9.16D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00307 0.00343 0.00444 0.00602 Eigenvalues --- 0.00845 0.01009 0.01317 0.01540 0.01602 Eigenvalues --- 0.01851 0.01927 0.02062 0.02121 0.02149 Eigenvalues --- 0.02174 0.02186 0.02203 0.02218 0.02224 Eigenvalues --- 0.02234 0.02240 0.02267 0.02275 0.02303 Eigenvalues --- 0.02307 0.02312 0.02321 0.02381 0.02524 Eigenvalues --- 0.02540 0.02975 0.03114 0.03705 0.03920 Eigenvalues --- 0.04957 0.05175 0.05512 0.05593 0.05694 Eigenvalues --- 0.05913 0.05923 0.06286 0.06831 0.07183 Eigenvalues --- 0.07750 0.08397 0.08826 0.09405 0.12516 Eigenvalues --- 0.14738 0.14993 0.15717 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16017 0.16030 Eigenvalues --- 0.16102 0.16132 0.16158 0.16670 0.17478 Eigenvalues --- 0.18163 0.19227 0.21194 0.21984 0.22452 Eigenvalues --- 0.22780 0.23161 0.23847 0.23996 0.24336 Eigenvalues --- 0.24553 0.24886 0.24933 0.25007 0.25198 Eigenvalues --- 0.25356 0.25945 0.26257 0.27069 0.27578 Eigenvalues --- 0.28468 0.29626 0.30286 0.31535 0.32235 Eigenvalues --- 0.32403 0.32813 0.34203 0.34580 0.34684 Eigenvalues --- 0.34797 0.34836 0.35016 0.35158 0.35449 Eigenvalues --- 0.35515 0.35543 0.35625 0.35649 0.35698 Eigenvalues --- 0.35714 0.35771 0.35912 0.36171 0.36246 Eigenvalues --- 0.36678 0.40965 0.42533 0.42829 0.42883 Eigenvalues --- 0.43323 0.44666 0.45435 0.46475 0.46806 Eigenvalues --- 0.47156 0.47343 0.47892 0.48138 0.48226 Eigenvalues --- 0.48752 0.49683 0.50434 0.51371 0.52807 Eigenvalues --- 0.53199 0.54503 0.55628 0.56336 0.61644 Eigenvalues --- 0.64110 0.66483 1.30115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.77872469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19542576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 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0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 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D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000022 0.000004 NO Predicted change in Energy=-7.739831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742116 2.564959 2 9 0 -3.544088 -1.096311 1.742076 3 9 0 -7.012079 -1.095451 -1.396270 4 8 0 -0.865237 0.259230 -1.277728 5 7 0 -2.115844 2.041382 0.697976 6 7 0 1.541434 -1.027601 0.241459 7 7 0 -1.825175 2.732946 -0.428599 8 7 0 -3.466505 3.760662 0.715310 9 7 0 8.631438 0.989147 -1.646284 10 6 0 -1.554565 -0.222029 -0.147403 11 6 0 -0.891115 -1.573643 0.259092 12 6 0 -1.418852 0.803644 1.001153 13 6 0 -3.034128 -0.459199 -0.479889 14 6 0 -0.807406 -2.533749 -0.931431 15 6 0 0.474797 -1.398884 0.874062 16 6 0 -3.958746 -0.882450 0.470419 17 6 0 -3.520411 -0.262432 -1.771212 18 6 0 2.647320 -0.984049 1.066492 19 6 0 -5.295158 -1.103957 0.198088 20 6 0 -4.854933 -0.471519 -2.097391 21 6 0 -3.096780 2.668776 1.361295 22 6 0 2.403777 -1.338334 2.362191 23 6 0 -5.719139 -0.888641 -1.101602 24 6 0 3.943451 -0.568809 0.499219 25 6 0 -2.662841 3.751178 -0.373915 26 6 0 5.124088 -0.627963 1.248142 27 6 0 4.002195 -0.102707 -0.818164 28 6 0 6.330483 -0.227905 0.702076 29 6 0 5.204135 0.298990 -1.375107 30 6 0 6.375538 0.238932 -0.615440 31 6 0 7.623685 0.653883 -1.186114 32 1 0 -1.536257 -2.013702 1.023193 33 1 0 -0.361577 1.030387 1.145476 34 1 0 -1.832999 0.414648 1.929539 35 1 0 -0.149589 -2.126577 -1.698740 36 1 0 -1.795161 -2.698618 -1.365863 37 1 0 -0.410404 -3.497940 -0.606843 38 1 0 -1.056851 1.213227 -1.356971 39 1 0 -2.821409 0.056141 -2.533927 40 1 0 -5.975929 -1.431713 0.973082 41 1 0 -5.224442 -0.316806 -3.103680 42 1 0 -3.499154 2.303560 2.295306 43 1 0 3.089953 -1.379116 3.194274 44 1 0 -2.689011 4.508815 -1.144090 45 1 0 5.108161 -0.995978 2.267381 46 1 0 3.089228 -0.058866 -1.398297 47 1 0 7.239660 -0.278123 1.289767 48 1 0 5.240035 0.660456 -2.396285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623221 4.258280 6.295465 0.000000 5 N 5.099227 3.602103 6.180511 2.939981 0.000000 6 N 2.557090 5.302745 8.709153 3.123448 4.796118 7 N 5.967313 4.725431 6.518971 2.785996 1.353485 8 N 7.173832 4.964922 6.372731 4.795709 2.186438 9 N 9.345741 12.809120 15.783779 9.531812 11.050195 10 C 3.869031 2.879705 5.666304 1.408693 2.480470 11 C 2.834100 3.076581 6.358859 2.392051 3.842003 12 C 3.690753 2.945407 6.374824 2.407525 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912648 14 C 3.907778 4.086966 6.386137 2.814960 5.029792 15 C 1.746878 4.122673 7.829419 3.029065 4.310204 16 C 5.222991 1.354544 3.585071 3.732191 3.463649 17 C 6.261887 3.610971 3.609189 2.750565 3.657494 18 C 2.535244 6.229169 9.969032 4.402177 5.654800 19 C 6.521437 2.334567 2.343047 4.864207 4.500120 20 C 7.398976 4.104898 2.352476 4.138057 4.650952 21 C 5.973872 3.810638 6.091235 4.213091 1.340094 22 C 1.716314 5.984999 10.141172 5.146618 5.883797 23 C 7.483051 3.586151 1.342122 4.990892 4.980689 24 C 3.981809 7.608298 11.130763 5.192944 6.600580 25 C 7.102615 5.362104 6.591729 4.030132 2.090827 26 C 4.703768 8.694860 12.429723 6.560422 7.735935 27 C 4.972216 8.030471 11.074023 4.902458 6.657792 28 C 6.076777 9.967090 13.534388 7.478991 8.745862 29 C 6.288666 9.391224 12.295560 6.070283 7.804851 30 C 6.760814 10.282982 13.476593 7.271028 8.779376 31 C 8.190624 11.677184 14.741436 8.498585 10.016655 32 H 2.769234 2.321591 6.056535 3.303138 4.109184 33 H 3.306490 3.873906 7.430265 2.592348 2.073600 34 H 3.423007 2.290407 6.337529 3.353696 2.059857 35 H 4.374084 4.941992 6.946112 2.526158 5.194448 36 H 4.778488 3.909657 5.457774 3.101837 5.179756 37 H 3.805937 4.594042 7.069460 3.843603 5.940974 38 H 5.231930 4.596130 6.387196 0.976272 2.455629 39 H 6.478664 4.487161 4.492454 2.333643 3.858005 40 H 6.916771 2.572489 2.607779 5.834776 5.199840 41 H 8.356740 5.187733 2.591753 4.761154 5.447662 42 H 5.871845 3.444881 6.125492 4.887062 2.129260 43 H 2.452044 6.797010 11.099757 6.190840 6.710560 44 H 8.040165 6.362275 7.082394 4.626336 3.132084 45 H 4.433534 8.668761 12.662245 7.058670 7.992173 46 H 4.901229 7.412092 10.154355 3.969070 5.991508 47 H 6.775763 10.824196 14.525663 8.518810 9.656902 48 H 7.110880 9.867780 12.417630 6.219847 8.098787 6 7 8 9 10 6 N 0.000000 7 N 5.091635 0.000000 8 N 6.944887 2.249154 0.000000 9 N 7.609139 10.670724 12.634028 0.000000 10 C 3.222634 2.980634 4.501291 10.366689 0.000000 11 C 2.493145 4.460056 5.941008 10.043773 1.559572 12 C 3.562849 2.435466 3.608121 10.394791 1.545835 13 C 4.666818 3.413794 4.407117 11.812858 1.534896 14 C 3.026748 5.387650 7.028668 10.100178 2.552841 15 C 1.294509 4.904979 6.494612 8.864854 2.558650 16 C 5.506858 4.293186 4.675549 12.903335 2.568648 17 C 5.500783 3.694418 4.729798 12.216771 2.550087 18 C 1.380419 6.004545 7.746901 6.860199 4.439600 19 C 6.837156 5.211078 5.222643 14.203269 3.858652 20 C 6.833225 4.715176 5.267862 13.572739 3.841501 21 C 6.035749 2.196546 1.321441 12.223657 3.607125 22 C 2.310345 6.499836 7.948093 7.763299 4.817953 23 C 7.385056 5.360204 5.476454 14.483157 4.324182 24 C 2.458987 6.711146 8.584781 5.385873 5.546761 25 C 6.394634 1.319648 1.353654 11.696516 4.131096 26 C 3.742797 7.899331 9.661378 4.826412 6.834963 27 C 2.834356 6.492375 8.547435 4.827817 5.598369 28 C 4.877158 8.749847 10.577798 3.505767 7.930676 29 C 4.217642 7.498748 9.567289 3.506602 6.889030 30 C 5.070201 8.573605 10.537518 2.591244 7.957265 31 C 6.469863 9.704499 11.673038 1.157465 9.278276 32 H 3.325009 4.972106 6.096222 10.932760 2.140262 33 H 2.945167 2.741996 4.156925 9.416472 2.159467 34 H 4.039368 3.306868 3.916440 11.073437 2.190107 35 H 2.798514 5.294885 7.175594 9.317560 2.829824 36 H 4.063084 5.511919 6.989061 11.063102 2.770564 37 H 3.260654 6.391971 7.985935 10.147379 3.500255 38 H 3.785152 1.939521 4.073108 9.695198 1.941838 39 H 5.283149 3.548263 4.969625 11.525021 2.716205 40 H 7.563685 6.044655 5.772730 15.036516 4.718823 41 H 7.581047 5.292642 5.856686 13.993389 4.713444 42 H 6.381414 3.225870 2.149557 12.822444 4.015825 43 H 3.352698 7.361572 8.691934 7.729666 5.837567 44 H 7.104105 2.100440 2.149791 11.865616 4.966008 45 H 4.102060 8.321318 9.927711 5.627697 7.128961 46 H 2.454163 5.734622 7.876152 5.645877 4.812086 47 H 5.842126 9.705182 11.457040 3.487609 8.911060 48 H 4.846326 7.621299 9.751776 3.488861 7.211299 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904733 3.076677 0.000000 15 C 1.508127 2.907437 3.876693 2.488327 0.000000 16 C 3.151629 3.094455 1.391813 3.823993 4.481734 17 C 3.571359 3.638554 1.393810 3.636552 4.924499 18 C 3.676961 4.442283 5.911481 4.281167 2.220129 19 C 4.429437 4.394269 2.446961 4.843556 5.816898 20 C 4.741259 4.799340 2.435528 4.689854 6.172160 21 C 4.906927 2.534533 3.630167 6.128955 5.435018 22 C 3.915956 4.588354 6.198476 4.752753 2.437039 23 C 5.062660 5.077192 2.789307 5.182708 6.521384 24 C 4.943722 5.557866 7.046792 5.336515 3.586237 25 C 5.647427 3.482280 4.228045 6.576760 6.158357 26 C 6.168890 6.702281 8.340927 6.600392 4.727595 27 C 5.221937 5.789572 7.053464 5.390274 4.121437 28 C 7.359261 7.823410 9.441741 7.676895 5.974096 29 C 6.582510 7.054449 8.321373 6.660322 5.505286 30 C 7.540191 7.980275 9.436502 7.705991 6.302365 31 C 8.919211 9.304518 10.739027 9.017159 7.717822 32 H 1.092570 2.819877 2.630466 2.149937 2.108217 33 H 2.801260 1.090904 3.464564 4.149141 2.583514 34 H 2.762398 1.088456 2.830487 4.234387 3.119111 35 H 2.165341 4.181704 3.547719 1.089622 2.745671 36 H 2.173326 4.243844 2.708318 1.091592 3.443731 37 H 2.164220 4.701729 4.016715 1.092077 2.717112 38 H 3.225798 2.420651 2.734210 3.779304 3.761194 39 H 3.766057 3.875915 2.128356 3.651264 4.959482 40 H 5.136658 5.075880 3.422148 5.617409 6.451570 41 H 5.627219 5.708553 3.420823 5.398491 7.033822 42 H 5.097130 2.872670 3.943449 6.407565 5.614295 43 H 4.949953 5.468413 7.200700 5.791720 3.496113 44 H 6.495971 4.465832 5.024085 7.292693 6.998823 45 H 6.352813 6.887951 8.610023 6.898628 4.855073 46 H 4.569970 5.179196 6.204775 4.639695 3.714097 47 H 8.297600 8.730599 10.426657 8.647360 6.869664 48 H 7.045086 7.476889 8.566678 6.994304 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633682 6.827459 0.000000 19 C 1.381747 2.781373 7.990710 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761363 4.310922 6.813569 4.518786 4.991499 22 C 6.653446 7.303328 1.365162 8.000742 8.563183 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908472 7.807558 1.474510 9.258993 9.174062 25 C 4.884954 4.335543 7.259129 5.552352 5.060317 26 C 9.119621 9.163922 2.508819 10.482836 10.526059 27 C 8.102162 7.584419 2.482817 9.406170 8.956627 28 C 10.312630 10.156695 3.777598 11.669490 11.532991 29 C 9.421261 8.751560 3.760970 10.708798 10.114357 30 C 10.451508 9.975820 4.268980 11.775836 11.350083 31 C 11.800726 11.197002 5.702742 13.111160 12.562359 32 H 2.730155 3.848703 4.308639 3.954462 4.809364 33 H 4.129682 4.489619 3.621830 5.458313 5.741267 34 H 2.886225 4.123270 4.772260 4.158199 5.112097 35 H 4.556620 3.852626 4.095677 5.578583 5.003838 36 H 3.369199 3.012606 5.347123 4.151971 3.854518 37 H 4.537843 4.636423 4.297600 5.499081 5.579857 38 H 4.018982 2.901430 4.941870 5.074524 4.220428 39 H 3.346728 1.082510 6.629630 3.863828 2.145742 40 H 2.150206 3.863669 8.635366 1.082354 3.406818 41 H 3.833552 2.163827 8.933094 3.395037 1.083093 42 H 3.700283 4.808465 7.077958 4.385786 5.369822 43 H 7.572993 8.342658 2.208949 8.908586 9.588881 44 H 5.769280 4.883575 7.970863 6.332191 5.513957 45 H 9.243958 9.555134 2.738250 10.607670 10.889882 46 H 7.337870 6.623280 2.669538 8.598755 7.985531 47 H 11.244592 11.187000 4.651642 12.609338 12.561425 48 H 9.757875 8.831073 4.627893 10.992461 10.162632 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059432 8.842051 0.000000 24 C 7.796793 2.536421 9.799519 0.000000 25 C 2.090657 7.685052 5.603429 7.941521 0.000000 26 C 8.857988 3.024206 11.097965 1.399388 9.079879 27 C 7.926324 3.767808 9.757170 1.398642 7.711841 28 C 9.884261 4.405457 12.201771 2.419770 9.892964 29 C 9.055880 4.948761 10.991051 2.419813 8.649237 30 C 9.976794 5.208545 12.156849 2.794630 9.699819 31 C 11.201672 6.618674 13.431958 4.228409 10.773371 32 H 4.947236 4.215792 4.824626 5.691175 6.037793 33 H 3.195658 3.839065 6.118456 4.637709 3.873896 34 H 2.645966 4.605476 5.097888 6.031616 4.138474 35 H 6.406649 4.861293 5.736632 4.900066 6.528369 36 H 6.159588 5.777529 4.329371 6.398929 6.583062 37 H 7.008465 4.625870 5.935984 5.362764 7.594567 38 H 3.697148 5.684943 5.120546 5.623533 3.160190 39 H 4.698345 7.295142 3.367642 7.440018 4.283001 40 H 5.025358 8.494576 2.159903 9.968112 6.297088 41 H 5.777253 9.439756 2.140102 9.853662 5.528283 42 H 1.080585 6.936314 5.163087 8.177335 3.149564 43 H 7.617145 1.079287 9.813012 2.940813 8.493911 44 H 3.135119 8.509973 6.189993 8.513065 1.080679 45 H 9.031747 2.727616 11.339841 2.159958 9.481582 46 H 7.302196 4.030900 8.852338 2.142500 6.975105 47 H 10.748549 5.065561 13.191734 3.402125 10.819548 48 H 9.362437 5.889195 11.143582 3.402376 8.723416 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073276 7.518861 8.387847 33 H 5.731769 4.917549 6.823750 6.153489 7.008276 34 H 7.067701 6.470473 8.280216 7.775302 8.595806 35 H 6.224277 4.701997 7.166603 5.886465 7.024703 36 H 7.680927 6.375584 8.741103 7.614190 8.715082 37 H 6.504486 5.571651 7.605652 6.821287 7.746824 38 H 6.955617 5.255088 7.803156 6.327409 7.532564 39 H 8.826265 7.037801 9.711309 8.112410 9.396692 40 H 11.132477 10.224372 12.368119 11.554357 12.564760 41 H 11.230638 9.507905 12.165853 10.588786 11.876856 42 H 9.167915 8.470776 10.274651 9.655955 10.499746 43 H 2.913651 4.308255 4.247043 5.307075 5.284607 44 H 9.651620 8.132933 10.353556 8.948617 10.033813 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327213 3.265164 0.000000 34 H 9.959589 2.608908 1.777350 0.000000 35 H 8.271489 3.056879 4.254517 4.738787 0.000000 36 H 9.999312 2.498746 4.718841 4.533600 1.773681 37 H 9.061996 2.475384 4.855795 4.874973 1.772259 38 H 8.700217 4.038326 2.603666 3.470055 3.477674 39 H 10.548644 4.311492 4.531879 4.585630 3.549706 40 H 13.927001 4.477936 6.132911 4.635485 6.447302 41 H 13.026652 5.789062 6.596795 6.113117 5.568057 42 H 11.771120 4.910192 3.575957 2.545161 6.840913 43 H 6.623867 5.149573 4.681488 5.390046 5.915650 44 H 11.009722 6.969159 4.770589 5.190582 7.126340 45 H 4.580014 6.836084 5.939937 7.091100 6.682238 46 H 4.595034 5.574954 4.423268 5.960455 3.854300 47 H 2.673218 8.949861 7.714390 9.121534 8.182234 48 H 2.673265 8.047489 6.637693 8.294636 6.107550 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814113 0.000000 39 H 3.163267 4.707238 2.416141 0.000000 40 H 4.955253 6.143332 6.051626 4.946092 0.000000 41 H 4.522500 6.287191 4.770829 2.497654 4.292754 42 H 6.428805 7.184723 4.526897 5.369518 4.672789 43 H 6.811774 5.584836 6.680573 8.355623 9.334167 44 H 7.266033 8.341991 3.683770 4.666420 7.111688 45 H 7.984691 6.706380 7.484911 9.329393 11.167906 46 H 5.552171 4.970016 4.337038 6.019843 9.470228 47 H 9.723125 8.513978 8.835239 10.768355 13.269621 48 H 7.863786 7.240291 6.405974 8.085234 11.896540 41 42 43 44 45 41 H 0.000000 42 H 6.244356 0.000000 43 H 10.484363 7.601747 0.000000 44 H 5.792669 4.165204 9.321242 0.000000 45 H 11.665001 9.218112 2.253683 10.135914 0.000000 46 H 8.490699 7.913945 4.778574 7.369964 4.288527 47 H 13.215813 11.090460 4.696744 11.287911 2.452414 48 H 10.533790 10.054065 6.327484 8.902114 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746812 0.0627177 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995580506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3135 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3543. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1624 723. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000002916 -0.000002074 2 9 0.000000422 -0.000002107 -0.000000455 3 9 -0.000000242 0.000001296 0.000000354 4 8 -0.000000196 0.000001484 0.000000577 5 7 0.000000323 -0.000000796 0.000002638 6 7 0.000000084 -0.000000304 -0.000001434 7 7 -0.000000175 0.000000446 0.000003993 8 7 -0.000000297 -0.000000904 0.000005014 9 7 -0.000000241 0.000002156 -0.000000767 10 6 -0.000000183 0.000000157 0.000000236 11 6 0.000000148 -0.000000465 -0.000001501 12 6 0.000000086 -0.000001092 0.000001411 13 6 -0.000000085 0.000000399 0.000000207 14 6 -0.000000117 0.000000979 -0.000002655 15 6 0.000000156 -0.000000978 -0.000001540 16 6 0.000000146 -0.000000727 -0.000000029 17 6 -0.000000336 0.000001848 0.000000602 18 6 0.000000377 -0.000001160 -0.000001478 19 6 0.000000200 -0.000000442 0.000000068 20 6 -0.000000446 0.000002173 0.000000598 21 6 0.000000256 -0.000001896 0.000003878 22 6 0.000000585 -0.000002590 -0.000002013 23 6 -0.000000257 0.000001035 0.000000243 24 6 0.000000120 -0.000000454 -0.000001350 25 6 -0.000000068 0.000000132 0.000004902 26 6 0.000000295 -0.000001192 -0.000001685 27 6 -0.000000137 0.000001059 -0.000001003 28 6 0.000000175 -0.000000523 -0.000001554 29 6 -0.000000224 0.000001662 -0.000000653 30 6 -0.000000017 0.000000934 -0.000001161 31 6 -0.000000675 0.000001591 -0.000000504 32 1 0.000000308 -0.000001234 -0.000001888 33 1 0.000000175 -0.000001371 0.000001317 34 1 0.000000422 -0.000002278 0.000000964 35 1 -0.000000281 0.000001916 -0.000002298 36 1 -0.000000193 0.000001487 -0.000002598 37 1 -0.000000022 0.000000662 -0.000003811 38 1 -0.000000360 0.000001511 0.000001656 39 1 -0.000000563 0.000002762 0.000000771 40 1 0.000000252 -0.000001366 -0.000000237 41 1 -0.000000667 0.000003323 0.000000851 42 1 0.000000356 -0.000002798 0.000003571 43 1 0.000000746 -0.000003572 -0.000002165 44 1 -0.000000447 0.000001197 0.000005834 45 1 0.000000519 -0.000002351 -0.000002129 46 1 -0.000000272 0.000001645 -0.000000648 47 1 0.000000264 -0.000001185 -0.000001751 48 1 -0.000000554 0.000002846 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000104 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= 1.18D-11 DEPred=-7.74D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00268 0.00347 0.00404 0.00644 Eigenvalues --- 0.00765 0.01018 0.01338 0.01541 0.01586 Eigenvalues --- 0.01848 0.01961 0.02065 0.02122 0.02145 Eigenvalues --- 0.02175 0.02187 0.02205 0.02215 0.02225 Eigenvalues --- 0.02235 0.02240 0.02269 0.02278 0.02299 Eigenvalues --- 0.02304 0.02316 0.02327 0.02380 0.02523 Eigenvalues --- 0.02533 0.02971 0.03099 0.03660 0.03923 Eigenvalues --- 0.04943 0.05270 0.05525 0.05625 0.05684 Eigenvalues --- 0.05919 0.06057 0.06420 0.06902 0.07215 Eigenvalues --- 0.07800 0.08422 0.08886 0.09403 0.12822 Eigenvalues --- 0.14696 0.15506 0.15611 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16012 0.16018 0.16031 Eigenvalues --- 0.16094 0.16149 0.16177 0.16677 0.17481 Eigenvalues --- 0.18456 0.19550 0.21016 0.21997 0.22465 Eigenvalues --- 0.22832 0.23302 0.23795 0.24243 0.24344 Eigenvalues --- 0.24475 0.24779 0.24974 0.25007 0.25132 Eigenvalues --- 0.25441 0.25914 0.26309 0.27205 0.27336 Eigenvalues --- 0.28450 0.29602 0.30101 0.31579 0.32013 Eigenvalues --- 0.32350 0.33157 0.34346 0.34580 0.34689 Eigenvalues --- 0.34799 0.34883 0.34962 0.35169 0.35382 Eigenvalues --- 0.35515 0.35550 0.35629 0.35659 0.35702 Eigenvalues --- 0.35731 0.35759 0.35907 0.36196 0.36254 Eigenvalues --- 0.37050 0.41054 0.42540 0.42851 0.43298 Eigenvalues --- 0.43553 0.44361 0.44943 0.46550 0.46603 Eigenvalues --- 0.47088 0.47278 0.47972 0.48130 0.48332 Eigenvalues --- 0.48881 0.49626 0.50269 0.51356 0.52913 Eigenvalues --- 0.53539 0.54497 0.56322 0.56761 0.61897 Eigenvalues --- 0.64198 0.69717 1.30793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.96799007D-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: 0.16505 0.83495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R8 2.74480 -0.00000 -0.00000 0.00000 -0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 0.00000 2.09920 A77 2.09360 0.00000 -0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 0.00000 -0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 -0.00000 0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81382 -0.00000 -0.00000 0.00000 -0.00000 -2.81383 D6 -0.73247 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00461 D25 -3.14023 0.00000 -0.00000 0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D27 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91214 -0.00000 -0.00000 0.00000 -0.00000 -0.91215 D31 1.25637 -0.00000 -0.00000 0.00000 -0.00000 1.25637 D32 -2.97869 -0.00000 -0.00000 0.00000 -0.00000 -2.97869 D33 -2.98154 -0.00000 -0.00000 0.00000 -0.00000 -2.98154 D34 -0.81302 -0.00000 -0.00000 0.00000 -0.00000 -0.81302 D35 1.23511 -0.00000 -0.00000 0.00000 -0.00000 1.23511 D36 1.18127 -0.00000 -0.00000 0.00000 -0.00000 1.18126 D37 -2.93340 -0.00000 -0.00000 0.00000 -0.00000 -2.93340 D38 -0.88528 -0.00000 -0.00000 0.00000 -0.00000 -0.88528 D39 1.16856 0.00000 0.00001 -0.00000 0.00000 1.16856 D40 -0.91751 -0.00000 0.00001 -0.00000 0.00000 -0.91751 D41 -3.01943 -0.00000 0.00001 -0.00000 0.00000 -3.01943 D42 -3.06438 0.00000 0.00001 -0.00000 0.00000 -3.06438 D43 1.13274 0.00000 0.00001 -0.00000 0.00000 1.13274 D44 -0.96919 0.00000 0.00001 -0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00001 -0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00001 -0.00000 0.00000 -3.03990 D47 1.14136 -0.00000 0.00001 -0.00000 0.00000 1.14136 D48 -3.09426 0.00000 0.00001 -0.00000 0.00000 -3.09426 D49 0.05213 0.00000 0.00001 -0.00000 0.00000 0.05213 D50 1.13063 -0.00000 0.00000 -0.00000 0.00000 1.13064 D51 -2.00617 -0.00000 0.00001 -0.00000 0.00000 -2.00616 D52 -0.98713 0.00000 0.00000 -0.00000 0.00000 -0.98713 D53 2.15926 0.00000 0.00001 -0.00000 0.00000 2.15926 D54 1.12534 0.00000 0.00000 -0.00000 0.00000 1.12534 D55 -0.97769 0.00000 0.00000 -0.00000 0.00000 -0.97769 D56 -3.06678 0.00000 0.00000 -0.00000 0.00000 -3.06678 D57 -1.07384 0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 -0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06141 -0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02768 -0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94441 -0.00000 -0.00001 0.00000 -0.00000 1.94441 D64 -1.22738 -0.00000 -0.00001 0.00000 -0.00000 -1.22739 D65 -2.15640 -0.00000 -0.00001 0.00000 -0.00000 -2.15640 D66 0.95499 -0.00000 -0.00001 0.00000 -0.00000 0.95498 D67 -0.09379 -0.00000 -0.00001 0.00000 -0.00000 -0.09379 D68 3.01760 -0.00000 -0.00001 0.00000 -0.00000 3.01760 D69 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 0.00000 -0.00000 0.00000 -0.00000 3.13665 D72 -0.00405 0.00000 -0.00000 0.00000 -0.00000 -0.00405 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00723 0.00000 -0.00000 0.00000 -0.00000 0.00723 D75 0.00347 -0.00000 0.00000 -0.00000 0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 -0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 -0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 -0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13376 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D89 -3.03199 -0.00000 -0.00001 -0.00002 -0.00003 -3.03202 D90 0.11029 -0.00000 -0.00002 -0.00002 -0.00003 0.11026 D91 0.11482 -0.00000 -0.00002 -0.00002 -0.00003 0.11479 D92 -3.02609 -0.00000 -0.00002 -0.00002 -0.00003 -3.02612 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 0.00000 -0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13693 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.996329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742114 2.564955 2 9 0 -3.544088 -1.096312 1.742073 3 9 0 -7.012077 -1.095449 -1.396276 4 8 0 -0.865236 0.259241 -1.277724 5 7 0 -2.115849 2.041381 0.697987 6 7 0 1.541436 -1.027599 0.241457 7 7 0 -1.825184 2.732951 -0.428585 8 7 0 -3.466523 3.760652 0.715327 9 7 0 8.631445 0.989128 -1.646289 10 6 0 -1.554564 -0.222024 -0.147402 11 6 0 -0.891114 -1.573639 0.259087 12 6 0 -1.418854 0.803645 1.001158 13 6 0 -3.034127 -0.459195 -0.479890 14 6 0 -0.807403 -2.533741 -0.931439 15 6 0 0.474798 -1.398881 0.874059 16 6 0 -3.958746 -0.882448 0.470416 17 6 0 -3.520409 -0.262426 -1.771214 18 6 0 2.647321 -0.984048 1.066490 19 6 0 -5.295156 -1.103956 0.198084 20 6 0 -4.854930 -0.471513 -2.097394 21 6 0 -3.096791 2.668766 1.361307 22 6 0 2.403778 -1.338333 2.362189 23 6 0 -5.719137 -0.888638 -1.101606 24 6 0 3.943454 -0.568810 0.499217 25 6 0 -2.662857 3.751178 -0.373898 26 6 0 5.124084 -0.627931 1.248153 27 6 0 4.002205 -0.102745 -0.818179 28 6 0 6.330481 -0.227877 0.702086 29 6 0 5.204146 0.298947 -1.375122 30 6 0 6.375543 0.238922 -0.615444 31 6 0 7.623692 0.653868 -1.186118 32 1 0 -1.536255 -2.013701 1.023187 33 1 0 -0.361579 1.030390 1.145480 34 1 0 -1.832998 0.414644 1.929543 35 1 0 -0.149586 -2.126566 -1.698746 36 1 0 -1.795158 -2.698608 -1.365872 37 1 0 -0.410402 -3.497933 -0.606854 38 1 0 -1.056855 1.213237 -1.356965 39 1 0 -2.821406 0.056150 -2.533927 40 1 0 -5.975929 -1.431714 0.973076 41 1 0 -5.224439 -0.316799 -3.103683 42 1 0 -3.499163 2.303544 2.295316 43 1 0 3.089953 -1.379118 3.194271 44 1 0 -2.689031 4.508817 -1.144070 45 1 0 5.108152 -0.995914 2.267403 46 1 0 3.089243 -0.058928 -1.398321 47 1 0 7.239653 -0.278069 1.289786 48 1 0 5.240052 0.660385 -2.396310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623219 4.258280 6.295466 0.000000 5 N 5.099223 3.602096 6.180509 2.939982 0.000000 6 N 2.557090 5.302747 8.709154 3.123450 4.796123 7 N 5.967311 4.725425 6.518967 2.785997 1.353485 8 N 7.173828 4.964909 6.372718 4.795709 2.186438 9 N 9.345741 12.809124 15.783781 9.531817 11.050213 10 C 3.869029 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076582 6.358858 2.392051 3.842002 12 C 3.690749 2.945405 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912646 14 C 3.907780 4.086968 6.386135 2.814961 5.029791 15 C 1.746878 4.122674 7.829418 3.029065 4.310205 16 C 5.222991 1.354544 3.585071 3.732191 3.463645 17 C 6.261885 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229170 9.969032 4.402177 5.654804 19 C 6.521437 2.334567 2.343047 4.864207 4.500116 20 C 7.398974 4.104898 2.352476 4.138058 4.650952 21 C 5.973868 3.810626 6.091227 4.213091 1.340094 22 C 1.716314 5.985000 10.141172 5.146616 5.883796 23 C 7.483050 3.586151 1.342122 4.990892 4.980687 24 C 3.981810 7.608301 11.130764 5.192946 6.600588 25 C 7.102612 5.362094 6.591719 4.030132 2.090827 26 C 4.703768 8.694858 12.429722 6.560418 7.735926 27 C 4.972217 8.030480 11.074026 4.902469 6.657824 28 C 6.076777 9.967089 13.534387 7.478989 8.745858 29 C 6.288667 9.391233 12.295564 6.070294 7.804883 30 C 6.760815 10.282986 13.476594 7.271032 8.779391 31 C 8.190625 11.677188 14.741438 8.498589 10.016671 32 H 2.769234 2.321593 6.056534 3.303138 4.109182 33 H 3.306488 3.873906 7.430265 2.592346 2.073600 34 H 3.423001 2.290406 6.337532 3.353696 2.059857 35 H 4.374085 4.941994 6.946112 2.526160 5.194449 36 H 4.778490 3.909659 5.457773 3.101837 5.179754 37 H 3.805940 4.594043 7.069458 3.843605 5.940974 38 H 5.231929 4.596127 6.387194 0.976272 2.455631 39 H 6.478662 4.487161 4.492454 2.333644 3.858008 40 H 6.916771 2.572489 2.607778 5.834776 5.199835 41 H 8.356738 5.187733 2.591753 4.761155 5.447664 42 H 5.871839 3.444868 6.125485 4.887061 2.129260 43 H 2.452044 6.797011 11.099756 6.190838 6.710560 44 H 8.040163 6.362265 7.082381 4.626336 3.132084 45 H 4.433534 8.668755 12.662243 7.058662 7.992147 46 H 4.901231 7.412106 10.154360 3.969090 5.991560 47 H 6.775763 10.824193 14.525661 8.518805 9.656888 48 H 7.110881 9.867792 12.417635 6.219863 8.098834 6 7 8 9 10 6 N 0.000000 7 N 5.091643 0.000000 8 N 6.944894 2.249154 0.000000 9 N 7.609139 10.670746 12.634057 0.000000 10 C 3.222636 2.980634 4.501288 10.366694 0.000000 11 C 2.493145 4.460056 5.941005 10.043773 1.559572 12 C 3.562852 2.435466 3.608121 10.394801 1.545835 13 C 4.666820 3.413791 4.407109 11.812862 1.534896 14 C 3.026747 5.387651 7.028665 10.100172 2.552841 15 C 1.294509 4.904981 6.494612 8.864854 2.558650 16 C 5.506859 4.293181 4.675537 12.903339 2.568647 17 C 5.500783 3.694418 4.729793 12.216774 2.550087 18 C 1.380419 6.004551 7.746908 6.860199 4.439601 19 C 6.837157 5.211073 5.222629 14.203273 3.858652 20 C 6.833225 4.715175 5.267854 13.572741 3.841501 21 C 6.035754 2.196546 1.321441 12.223679 3.607122 22 C 2.310345 6.499838 7.948095 7.763299 4.817952 23 C 7.385057 5.360200 5.476442 14.483160 4.324182 24 C 2.458987 6.711157 8.584795 5.385873 5.546763 25 C 6.394642 1.319648 1.353654 11.696545 4.131095 26 C 3.742798 7.899323 9.661371 4.826412 6.834960 27 C 2.834354 6.492413 8.547477 4.827817 5.598380 28 C 4.877159 8.749845 10.577798 3.505767 7.930674 29 C 4.217641 7.498786 9.567334 3.506602 6.889040 30 C 5.070201 8.573623 10.537541 2.591244 7.957269 31 C 6.469863 9.704519 11.673065 1.157465 9.278281 32 H 3.325009 4.972105 6.096217 10.932759 2.140262 33 H 2.945172 2.741995 4.156927 9.416483 2.159467 34 H 4.039369 3.306868 3.916439 11.073445 2.190108 35 H 2.798512 5.294888 7.175594 9.317553 2.829825 36 H 4.063082 5.511918 6.989054 11.063096 2.770564 37 H 3.260652 6.391972 7.985931 10.147371 3.500255 38 H 3.785157 1.939523 4.073109 9.695210 1.941837 39 H 5.283149 3.548266 4.969624 11.525023 2.716205 40 H 7.563686 6.044648 5.772714 15.036520 4.718822 41 H 7.581046 5.292642 5.856680 13.993390 4.713444 42 H 6.381418 3.225870 2.149557 12.822465 4.015823 43 H 3.352698 7.361574 8.691937 7.729667 5.837567 44 H 7.104114 2.100440 2.149791 11.865648 4.966006 45 H 4.102063 8.321294 9.927684 5.627697 7.128953 46 H 2.454159 5.734681 7.876214 5.645876 4.812104 47 H 5.842128 9.705169 11.457027 3.487609 8.911055 48 H 4.846324 7.621354 9.751840 3.488861 7.211313 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076676 0.000000 15 C 1.508127 2.907438 3.876693 2.488327 0.000000 16 C 3.151630 3.094455 1.391814 3.823993 4.481735 17 C 3.571358 3.638556 1.393810 3.636550 4.924498 18 C 3.676961 4.442285 5.911482 4.281167 2.220129 19 C 4.429437 4.394268 2.446961 4.843556 5.816898 20 C 4.741258 4.799341 2.435528 4.689852 6.172160 21 C 4.906924 2.534533 3.630161 6.128952 5.435018 22 C 3.915956 4.588353 6.198476 4.752754 2.437039 23 C 5.062660 5.077192 2.789307 5.182707 6.521384 24 C 4.943723 5.557870 7.046794 5.336514 3.586237 25 C 5.647426 3.482280 4.228039 6.576759 6.158359 26 C 6.168892 6.702272 8.340924 6.600400 4.727597 27 C 5.221935 5.789595 7.053472 5.390260 4.121436 28 C 7.359263 7.823405 9.441740 7.676900 5.974097 29 C 6.582509 7.054471 8.321380 6.660308 5.505286 30 C 7.540191 7.980284 9.436505 7.705987 6.302365 31 C 8.919211 9.304528 10.739030 9.017155 7.717822 32 H 1.092570 2.819877 2.630466 2.149937 2.108217 33 H 2.801261 1.090904 3.464564 4.149142 2.583516 34 H 2.762397 1.088455 2.830490 4.234387 3.119110 35 H 2.165341 4.181705 3.547720 1.089622 2.745670 36 H 2.173325 4.243844 2.708317 1.091592 3.443731 37 H 2.164219 4.701729 4.016714 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779305 3.761196 39 H 3.766055 3.875917 2.128356 3.651261 4.959481 40 H 5.136659 5.075879 3.422148 5.617410 6.451570 41 H 5.627217 5.708554 3.420823 5.398488 7.033821 42 H 5.097126 2.872669 3.943444 6.407561 5.614294 43 H 4.949953 5.468412 7.200699 5.791720 3.496113 44 H 6.495970 4.465832 5.024078 7.292692 6.998825 45 H 6.352817 6.887931 8.610017 6.898645 4.855075 46 H 4.569966 5.179234 6.204787 4.639669 3.714095 47 H 8.297603 8.730587 10.426654 8.647370 6.869665 48 H 7.045083 7.476920 8.566689 6.994284 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633683 6.827459 0.000000 19 C 1.381747 2.781372 7.990711 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761353 4.310919 6.813574 4.518776 4.991495 22 C 6.653446 7.303327 1.365162 8.000742 8.563183 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908474 7.807559 1.474511 9.258995 9.174063 25 C 4.884945 4.335539 7.259137 5.552341 5.060310 26 C 9.119620 9.163920 2.508820 10.482835 10.526057 27 C 8.102170 7.584425 2.482817 9.406176 8.956631 28 C 10.312629 10.156694 3.777598 11.669489 11.532990 29 C 9.421269 8.751565 3.760971 10.708804 10.114362 30 C 10.451511 9.975822 4.268980 11.775838 11.350085 31 C 11.800730 11.197005 5.702742 13.111163 12.562361 32 H 2.730156 3.848702 4.308639 3.954462 4.809363 33 H 4.129682 4.489619 3.621833 5.458313 5.741267 34 H 2.886227 4.123273 4.772259 4.158201 5.112100 35 H 4.556621 3.852625 4.095676 5.578583 5.003838 36 H 3.369199 3.012603 5.347123 4.151971 3.854515 37 H 4.537843 4.636420 4.297600 5.499080 5.579854 38 H 4.018979 2.901428 4.941874 5.074521 4.220426 39 H 3.346728 1.082510 6.629630 3.863828 2.145742 40 H 2.150206 3.863669 8.635367 1.082354 3.406818 41 H 3.833552 2.163827 8.933094 3.395037 1.083093 42 H 3.700273 4.808463 7.077962 4.385776 5.369818 43 H 7.572993 8.342657 2.208949 8.908586 9.588881 44 H 5.769270 4.883570 7.970871 6.332179 5.513949 45 H 9.243953 9.555129 2.738251 10.607666 10.889879 46 H 7.337882 6.623289 2.669538 8.598764 7.985538 47 H 11.244589 11.186997 4.651642 12.609336 12.561423 48 H 9.757886 8.831082 4.627893 10.992470 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059424 8.842050 0.000000 24 C 7.796803 2.536422 9.799521 0.000000 25 C 2.090657 7.685055 5.603419 7.941534 0.000000 26 C 8.857979 3.024205 11.097964 1.399388 9.079873 27 C 7.926359 3.767809 9.757175 1.398642 7.711884 28 C 9.884258 4.405457 12.201771 2.419770 9.892964 29 C 9.055917 4.948762 10.991055 2.419813 8.649282 30 C 9.976812 5.208546 12.156851 2.794630 9.699843 31 C 11.201693 6.618674 13.431960 4.228409 10.773398 32 H 4.947231 4.215792 4.824626 5.691175 6.037789 33 H 3.195660 3.839065 6.118456 4.637715 3.873897 34 H 2.645965 4.605472 5.097891 6.031618 4.138473 35 H 6.406649 4.861293 5.736632 4.900063 6.528370 36 H 6.159582 5.777530 4.329369 6.398927 6.583057 37 H 7.008461 4.625872 5.935981 5.362762 7.594566 38 H 3.697149 5.684944 5.120544 5.623539 3.160191 39 H 4.698345 7.295141 3.367642 7.440018 4.283001 40 H 5.025346 8.494576 2.159903 9.968114 6.297075 41 H 5.777250 9.439755 2.140102 9.853662 5.528278 42 H 1.080585 6.936313 5.163080 8.177343 3.149564 43 H 7.617146 1.079287 9.813012 2.940813 8.493914 44 H 3.135119 8.509977 6.189982 8.513081 1.080679 45 H 9.031720 2.727614 11.339838 2.159958 9.481557 46 H 7.302251 4.030902 8.852345 2.142500 6.975170 47 H 10.748535 5.065560 13.191732 3.402125 10.819536 48 H 9.362490 5.889197 11.143588 3.402376 8.723481 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141411 8.073277 7.518859 8.387847 33 H 5.731759 4.917576 6.823745 6.153514 7.008286 34 H 7.067690 6.470491 8.280209 7.775320 8.595812 35 H 6.224284 4.701980 7.166608 5.886450 7.024698 36 H 7.680934 6.375570 8.741108 7.614177 8.715078 37 H 6.504498 5.571630 7.605661 6.821267 7.746819 38 H 6.955613 5.255110 7.803155 6.327431 7.532574 39 H 8.826263 7.037806 9.711307 8.112415 9.396694 40 H 11.132476 10.224378 12.368119 11.554363 12.564763 41 H 11.230637 9.507908 12.165852 10.588789 11.876857 42 H 9.167905 8.470809 10.274647 9.655989 10.499762 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651615 8.132979 10.353557 8.948666 10.033840 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327224 3.265165 0.000000 34 H 9.959596 2.608907 1.777350 0.000000 35 H 8.271483 3.056879 4.254518 4.738787 0.000000 36 H 9.999307 2.498746 4.718841 4.533600 1.773681 37 H 9.061989 2.475384 4.855797 4.874972 1.772259 38 H 8.700228 4.038326 2.603666 3.470056 3.477676 39 H 10.548646 4.311491 4.531879 4.585633 3.549704 40 H 13.927004 4.477937 6.132911 4.635487 6.447304 41 H 13.026654 5.789061 6.596795 6.113121 5.568055 42 H 11.771139 4.910185 3.575959 2.545160 6.840912 43 H 6.623868 5.149573 4.681489 5.390043 5.915649 44 H 11.009752 6.969156 4.770590 5.190582 7.126342 45 H 4.580014 6.836089 5.939913 7.091078 6.682254 46 H 4.595034 5.574950 4.423313 5.960486 3.854269 47 H 2.673218 8.949863 7.714377 9.121520 8.182243 48 H 2.673265 8.047486 6.637729 8.294663 6.107527 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980917 4.814114 0.000000 39 H 3.163262 4.707235 2.416140 0.000000 40 H 4.955254 6.143332 6.051624 4.946092 0.000000 41 H 4.522496 6.287187 4.770827 2.497654 4.292754 42 H 6.428799 7.184718 4.526898 5.369518 4.672777 43 H 6.811774 5.584838 6.680574 8.355622 9.334167 44 H 7.266029 8.341990 3.683771 4.666419 7.111675 45 H 7.984707 6.706406 7.484898 9.329389 11.167902 46 H 5.552147 4.969979 4.337077 6.019852 9.470237 47 H 9.723134 8.513994 8.835232 10.768352 13.269619 48 H 7.863766 7.240262 6.406006 8.085242 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484362 7.601747 0.000000 44 H 5.792663 4.165204 9.321246 0.000000 45 H 11.664999 9.218084 2.253677 10.135890 0.000000 46 H 8.490704 7.913995 4.778577 7.370032 4.288527 47 H 13.215811 11.090445 4.696742 11.287900 2.452413 48 H 10.533795 10.054114 6.327488 8.902184 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746816 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995100507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000614 -0.000002926 -0.000002027 2 9 0.000000425 -0.000002130 -0.000000411 3 9 -0.000000284 0.000001304 0.000000341 4 8 -0.000000262 0.000001434 0.000000558 5 7 0.000000235 -0.000000921 0.000002790 6 7 0.000000031 -0.000000292 -0.000001368 7 7 -0.000000303 0.000000439 0.000003733 8 7 -0.000000044 -0.000000937 0.000005011 9 7 -0.000000361 0.000002160 -0.000000688 10 6 -0.000000070 0.000000095 0.000000219 11 6 0.000000162 -0.000000419 -0.000001492 12 6 0.000000150 -0.000001209 0.000001342 13 6 -0.000000058 0.000000397 0.000000277 14 6 -0.000000124 0.000001024 -0.000002611 15 6 0.000000251 -0.000000972 -0.000001666 16 6 0.000000197 -0.000000711 -0.000000035 17 6 -0.000000389 0.000001864 0.000000521 18 6 0.000000378 -0.000001139 -0.000001521 19 6 0.000000036 -0.000000444 -0.000000060 20 6 -0.000000434 0.000002186 0.000000593 21 6 0.000000178 -0.000001695 0.000003847 22 6 0.000000574 -0.000002611 -0.000002028 23 6 -0.000000163 0.000001024 0.000000368 24 6 0.000000097 -0.000000465 -0.000001384 25 6 -0.000000147 0.000000267 0.000005004 26 6 0.000000265 -0.000001243 -0.000001732 27 6 -0.000000160 0.000001068 -0.000000888 28 6 0.000000182 -0.000000568 -0.000001568 29 6 -0.000000303 0.000001733 -0.000000677 30 6 -0.000000112 0.000000898 -0.000001030 31 6 -0.000000361 0.000001663 -0.000000690 32 1 0.000000299 -0.000001261 -0.000001878 33 1 0.000000195 -0.000001344 0.000001341 34 1 0.000000396 -0.000002295 0.000000989 35 1 -0.000000282 0.000001911 -0.000002303 36 1 -0.000000213 0.000001476 -0.000002609 37 1 -0.000000005 0.000000651 -0.000003819 38 1 -0.000000338 0.000001512 0.000001692 39 1 -0.000000552 0.000002763 0.000000766 40 1 0.000000280 -0.000001360 -0.000000229 41 1 -0.000000652 0.000003329 0.000000868 42 1 0.000000385 -0.000002811 0.000003573 43 1 0.000000748 -0.000003566 -0.000002148 44 1 -0.000000435 0.000001173 0.000005858 45 1 0.000000529 -0.000002434 -0.000002137 46 1 -0.000000288 0.000001699 -0.000000640 47 1 0.000000283 -0.000001235 -0.000001772 48 1 -0.000000548 0.000002917 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000028 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= -7.78D-11 DEPred=-5.00D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00301 0.00324 0.00420 0.00619 Eigenvalues --- 0.00844 0.01014 0.01311 0.01544 0.01621 Eigenvalues --- 0.01851 0.01937 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02206 0.02220 0.02225 Eigenvalues --- 0.02234 0.02240 0.02267 0.02273 0.02302 Eigenvalues --- 0.02305 0.02313 0.02329 0.02382 0.02524 Eigenvalues --- 0.02539 0.02990 0.03177 0.03667 0.03917 Eigenvalues --- 0.04945 0.05220 0.05529 0.05614 0.05693 Eigenvalues --- 0.05906 0.06043 0.06334 0.06856 0.07152 Eigenvalues --- 0.07755 0.08407 0.08922 0.09399 0.12568 Eigenvalues --- 0.14949 0.15029 0.15733 0.15991 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16103 0.16111 0.16155 0.16667 0.17554 Eigenvalues --- 0.18213 0.19257 0.21329 0.21999 0.22452 Eigenvalues --- 0.22803 0.23142 0.23840 0.24011 0.24348 Eigenvalues --- 0.24516 0.24801 0.24943 0.25007 0.25109 Eigenvalues --- 0.25427 0.25946 0.26268 0.27194 0.27621 Eigenvalues --- 0.28455 0.29630 0.30302 0.31509 0.32328 Eigenvalues --- 0.32457 0.33075 0.34248 0.34579 0.34686 Eigenvalues --- 0.34798 0.34881 0.35008 0.35266 0.35407 Eigenvalues --- 0.35517 0.35560 0.35630 0.35652 0.35685 Eigenvalues --- 0.35719 0.35799 0.35866 0.36188 0.36232 Eigenvalues --- 0.36945 0.41006 0.42546 0.42849 0.43073 Eigenvalues --- 0.43322 0.44839 0.45482 0.46555 0.46885 Eigenvalues --- 0.47061 0.47254 0.47985 0.48141 0.48282 Eigenvalues --- 0.48933 0.49699 0.50542 0.51423 0.52943 Eigenvalues --- 0.53315 0.54463 0.55806 0.56336 0.61683 Eigenvalues --- 0.64320 0.68048 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.16952206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72958923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 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-0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.089952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742096 2.564960 2 9 0 -3.544091 -1.096302 1.742072 3 9 0 -7.012069 -1.095456 -1.396289 4 8 0 -0.865233 0.259254 -1.277717 5 7 0 -2.115861 2.041383 0.697997 6 7 0 1.541440 -1.027596 0.241457 7 7 0 -1.825200 2.732958 -0.428573 8 7 0 -3.466555 3.760638 0.715334 9 7 0 8.631455 0.989101 -1.646300 10 6 0 -1.554563 -0.222016 -0.147398 11 6 0 -0.891111 -1.573631 0.259090 12 6 0 -1.418858 0.803651 1.001165 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807400 -2.533731 -0.931437 15 6 0 0.474801 -1.398872 0.874061 16 6 0 -3.958745 -0.882443 0.470413 17 6 0 -3.520402 -0.262426 -1.771217 18 6 0 2.647325 -0.984043 1.066490 19 6 0 -5.295154 -1.103954 0.198077 20 6 0 -4.854922 -0.471517 -2.097401 21 6 0 -3.096813 2.668755 1.361314 22 6 0 2.403780 -1.338320 2.362191 23 6 0 -5.719131 -0.888641 -1.101615 24 6 0 3.943459 -0.568812 0.499215 25 6 0 -2.662885 3.751175 -0.373887 26 6 0 5.124090 -0.627934 1.248151 27 6 0 4.002211 -0.102751 -0.818182 28 6 0 6.330487 -0.227887 0.702081 29 6 0 5.204154 0.298935 -1.375128 30 6 0 6.375550 0.238908 -0.615450 31 6 0 7.623700 0.653847 -1.186126 32 1 0 -1.536252 -2.013694 1.023189 33 1 0 -0.361584 1.030402 1.145485 34 1 0 -1.832998 0.414646 1.929550 35 1 0 -0.149583 -2.126555 -1.698744 36 1 0 -1.795155 -2.698600 -1.365870 37 1 0 -0.410396 -3.497923 -0.606853 38 1 0 -1.056858 1.213249 -1.356959 39 1 0 -2.821397 0.056149 -2.533929 40 1 0 -5.975928 -1.431712 0.973068 41 1 0 -5.224427 -0.316807 -3.103692 42 1 0 -3.499185 2.303526 2.295321 43 1 0 3.089955 -1.379102 3.194274 44 1 0 -2.689064 4.508815 -1.144058 45 1 0 5.108157 -0.995914 2.267402 46 1 0 3.089249 -0.058933 -1.398324 47 1 0 7.239659 -0.278080 1.289782 48 1 0 5.240060 0.660369 -2.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623214 4.258279 6.295466 0.000000 5 N 5.099217 3.602083 6.180505 2.939983 0.000000 6 N 2.557090 5.302753 8.709152 3.123451 4.796135 7 N 5.967307 4.725412 6.518959 2.786000 1.353484 8 N 7.173823 4.964884 6.372696 4.795708 2.186438 9 N 9.345741 12.809133 15.783780 9.531821 11.050241 10 C 3.869026 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392052 3.842002 12 C 3.690744 2.945400 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086971 6.386129 2.814963 5.029791 15 C 1.746878 4.122679 7.829417 3.029063 4.310207 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229177 9.969032 4.402177 5.654815 19 C 6.521439 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973862 3.810603 6.091214 4.213090 1.340094 22 C 1.716314 5.985006 10.141172 5.146613 5.883799 23 C 7.483051 3.586152 1.342122 4.990892 4.980683 24 C 3.981809 7.608308 11.130763 5.192947 6.600606 25 C 7.102608 5.362074 6.591702 4.030133 2.090827 26 C 4.703768 8.694865 12.429722 6.560419 7.735943 27 C 4.972217 8.030487 11.074026 4.902472 6.657847 28 C 6.076777 9.967097 13.534387 7.478990 8.745879 29 C 6.288667 9.391241 12.295563 6.070298 7.804908 30 C 6.760815 10.282994 13.476594 7.271035 8.779415 31 C 8.190625 11.677197 14.741437 8.498593 10.016698 32 H 2.769235 2.321598 6.056534 3.303139 4.109178 33 H 3.306485 3.873905 7.430265 2.592343 2.073601 34 H 3.422992 2.290404 6.337538 3.353696 2.059856 35 H 4.374088 4.941996 6.946104 2.526163 5.194451 36 H 4.778493 3.909660 5.457764 3.101841 5.179752 37 H 3.805946 4.594048 7.069451 3.843607 5.940973 38 H 5.231926 4.596123 6.387190 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333645 3.858015 40 H 6.916775 2.572489 2.607779 5.834775 5.199824 41 H 8.356736 5.187732 2.591753 4.761155 5.447667 42 H 5.871832 3.444841 6.125472 4.887060 2.129260 43 H 2.452044 6.797017 11.099758 6.190834 6.710562 44 H 8.040160 6.362245 7.082361 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058661 7.992161 46 H 4.901231 7.412113 10.154359 3.969095 5.991582 47 H 6.775763 10.824201 14.525661 8.518806 9.656909 48 H 7.110881 9.867799 12.417634 6.219868 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944909 2.249154 0.000000 9 N 7.609139 10.670780 12.634104 0.000000 10 C 3.222639 2.980633 4.501283 10.366700 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559572 12 C 3.562862 2.435466 3.608121 10.394818 1.545835 13 C 4.666821 3.413787 4.407097 11.812866 1.534895 14 C 3.026744 5.387653 7.028659 10.100166 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506862 4.293171 4.675515 12.903344 2.568647 17 C 5.500781 3.694418 4.729786 12.216774 2.550087 18 C 1.380420 6.004565 7.746925 6.860199 4.439603 19 C 6.837159 5.211062 5.222603 14.203276 3.858652 20 C 6.833222 4.715173 5.267843 13.572739 3.841501 21 C 6.035767 2.196547 1.321441 12.223717 3.607118 22 C 2.310345 6.499842 7.948103 7.763299 4.817951 23 C 7.385056 5.360193 5.476422 14.483160 4.324182 24 C 2.458987 6.711178 8.584821 5.385873 5.546767 25 C 6.394657 1.319648 1.353654 11.696589 4.131092 26 C 3.742798 7.899344 9.661399 4.826412 6.834964 27 C 2.834355 6.492439 8.547509 4.827817 5.598385 28 C 4.877159 8.749870 10.577833 3.505767 7.930679 29 C 4.217641 7.498817 9.567372 3.506602 6.889047 30 C 5.070201 8.573653 10.537581 2.591244 7.957275 31 C 6.469863 9.704551 11.673108 1.157465 9.278287 32 H 3.325009 4.972103 6.096208 10.932759 2.140261 33 H 2.945186 2.741994 4.156930 9.416502 2.159467 34 H 4.039375 3.306868 3.916438 11.073458 2.190109 35 H 2.798509 5.294893 7.175591 9.317548 2.829826 36 H 4.063080 5.511919 6.989044 11.063090 2.770564 37 H 3.260646 6.391975 7.985925 10.147360 3.500255 38 H 3.785164 1.939528 4.073111 9.695224 1.941837 39 H 5.283145 3.548273 4.969625 11.525021 2.716206 40 H 7.563689 6.044636 5.772683 15.036525 4.718822 41 H 7.581042 5.292643 5.856673 13.993386 4.713444 42 H 6.381428 3.225870 2.149558 12.822500 4.015818 43 H 3.352698 7.361577 8.691944 7.729667 5.837566 44 H 7.104130 2.100440 2.149791 11.865699 4.966003 45 H 4.102063 8.321310 9.927708 5.627697 7.128956 46 H 2.454160 5.734708 7.876245 5.645876 4.812110 47 H 5.842128 9.705193 11.457062 3.487609 8.911059 48 H 4.846325 7.621387 9.751881 3.488861 7.211320 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571355 3.638559 1.393810 3.636542 4.924495 18 C 3.676961 4.442292 5.911483 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630152 6.128946 5.435019 22 C 3.915957 4.588354 6.198476 4.752755 2.437039 23 C 5.062658 5.077193 2.789307 5.182701 6.521383 24 C 4.943722 5.557882 7.046796 5.336510 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168891 6.702283 8.340926 6.600397 4.727597 27 C 5.221935 5.789609 7.053475 5.390255 4.121437 28 C 7.359263 7.823418 9.441743 7.676896 5.974097 29 C 6.582509 7.054487 8.321384 6.660303 5.505286 30 C 7.540191 7.980299 9.436508 7.705982 6.302365 31 C 8.919211 9.304544 10.739034 9.017149 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830494 4.234386 3.119109 35 H 2.165341 4.181707 3.547716 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225800 2.420653 2.734206 3.779306 3.761197 39 H 3.766051 3.875921 2.128356 3.651253 4.959477 40 H 5.136660 5.075877 3.422148 5.617408 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943435 6.407553 5.614294 43 H 4.949953 5.468412 7.200699 5.791722 3.496113 44 H 6.495969 4.465831 5.024068 7.292690 6.998830 45 H 6.352817 6.887939 8.610019 6.898642 4.855075 46 H 4.569967 5.179249 6.204790 4.639664 3.714096 47 H 8.297602 8.730599 10.426657 8.647366 6.869665 48 H 7.045083 7.476938 8.566693 6.994278 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310916 6.813588 4.518757 4.991489 22 C 6.653449 7.303324 1.365162 8.000745 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807558 1.474510 9.258998 9.174061 25 C 4.884927 4.335534 7.259153 5.552321 5.060302 26 C 9.119624 9.163919 2.508819 10.482838 10.526056 27 C 8.102174 7.584424 2.482817 9.406179 8.956629 28 C 10.312634 10.156693 3.777598 11.669493 11.532989 29 C 9.421273 8.751565 3.760970 10.708807 10.114360 30 C 10.451516 9.975821 4.268980 11.775842 11.350083 31 C 11.800735 11.197004 5.702742 13.111167 12.562359 32 H 2.730158 3.848700 4.308640 3.954464 4.809361 33 H 4.129681 4.489620 3.621845 5.458313 5.741268 34 H 2.886229 4.123279 4.772264 4.158205 5.112107 35 H 4.556619 3.852616 4.095675 5.578579 5.003827 36 H 3.369196 3.012595 5.347121 4.151966 3.854505 37 H 4.537843 4.636413 4.297596 5.499078 5.579845 38 H 4.018976 2.901426 4.941879 5.074517 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700254 4.808460 7.077974 4.385756 5.369813 43 H 7.572996 8.342655 2.208949 8.908590 9.588879 44 H 5.769252 4.883563 7.970889 6.332157 5.513938 45 H 9.243958 9.555128 2.738251 10.607670 10.889877 46 H 7.337886 6.623288 2.669538 8.598766 7.985536 47 H 11.244594 11.186996 4.651642 12.609340 12.561422 48 H 9.757891 8.831081 4.627893 10.992473 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059411 8.842051 0.000000 24 C 7.796825 2.536421 9.799521 0.000000 25 C 2.090657 7.685062 5.603403 7.941560 0.000000 26 C 8.858002 3.024205 11.097964 1.399388 9.079899 27 C 7.926386 3.767809 9.757175 1.398642 7.711916 28 C 9.884286 4.405457 12.201771 2.419770 9.892996 29 C 9.055949 4.948762 10.991056 2.419813 8.649320 30 C 9.976844 5.208546 12.156852 2.794630 9.699880 31 C 11.201728 6.618674 13.431961 4.228409 10.773439 32 H 4.947222 4.215793 4.824626 5.691175 6.037784 33 H 3.195663 3.839069 6.118456 4.637731 3.873898 34 H 2.645964 4.605471 5.097897 6.031626 4.138473 35 H 6.406646 4.861294 5.736624 4.900060 6.528372 36 H 6.159573 5.777530 4.329362 6.398924 6.583052 37 H 7.008455 4.625873 5.935976 5.362755 7.594564 38 H 3.697151 5.684945 5.120541 5.623548 3.160193 39 H 4.698348 7.295137 3.367642 7.440015 4.283004 40 H 5.025323 8.494581 2.159903 9.968119 6.297052 41 H 5.777248 9.439751 2.140102 9.853658 5.528273 42 H 1.080585 6.936318 5.163068 8.177363 3.149564 43 H 7.617151 1.079287 9.813013 2.940813 8.493920 44 H 3.135119 8.509985 6.189963 8.513108 1.080679 45 H 9.031740 2.727614 11.339839 2.159958 9.481579 46 H 7.302276 4.030902 8.852345 2.142500 6.975201 47 H 10.748563 5.065560 13.191733 3.402125 10.819569 48 H 9.362524 5.889197 11.143588 3.402376 8.723522 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387846 33 H 5.731774 4.917594 6.823761 6.153533 7.008304 34 H 7.067697 6.470502 8.280219 7.775332 8.595823 35 H 6.224281 4.701975 7.166604 5.886444 7.024693 36 H 7.680931 6.375566 8.741104 7.614172 8.715073 37 H 6.504492 5.571621 7.605653 6.821257 7.746809 38 H 6.955621 5.255123 7.803165 6.327445 7.532587 39 H 8.826260 7.037803 9.711304 8.112413 9.396692 40 H 11.132481 10.224382 12.368124 11.554367 12.564768 41 H 11.230633 9.507903 12.165848 10.588785 11.876853 42 H 9.167927 8.470833 10.274673 9.656018 10.499792 43 H 2.913649 4.308258 4.247042 5.307077 5.284608 44 H 9.651644 8.133014 10.353593 8.948708 10.033881 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327242 3.265167 0.000000 34 H 9.959608 2.608904 1.777350 0.000000 35 H 8.271478 3.056879 4.254522 4.738787 0.000000 36 H 9.999302 2.498745 4.718843 4.533599 1.773681 37 H 9.061979 2.475384 4.855801 4.874970 1.772259 38 H 8.700241 4.038326 2.603664 3.470057 3.477679 39 H 10.548644 4.311489 4.531880 4.585640 3.549693 40 H 13.927009 4.477939 6.132911 4.635490 6.447301 41 H 13.026649 5.789059 6.596796 6.113128 5.568043 42 H 11.771172 4.910174 3.575962 2.545159 6.840907 43 H 6.623868 5.149574 4.681492 5.390040 5.915651 44 H 11.009798 6.969150 4.770591 5.190581 7.126344 45 H 4.580014 6.836088 5.939925 7.091083 6.682252 46 H 4.595033 5.574950 4.423331 5.960498 3.854263 47 H 2.673218 8.949863 7.714392 9.121529 8.182240 48 H 2.673265 8.047486 6.637748 8.294676 6.107520 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163254 4.707226 2.416141 0.000000 40 H 4.955250 6.143332 6.051619 4.946092 0.000000 41 H 4.522485 6.287177 4.770825 2.497654 4.292754 42 H 6.428786 7.184709 4.526899 5.369521 4.672752 43 H 6.811775 5.584840 6.680573 8.355617 9.334172 44 H 7.266024 8.341989 3.683773 4.666421 7.111649 45 H 7.984704 6.706401 7.484904 9.329386 11.167907 46 H 5.552143 4.969970 4.337091 6.019849 9.470241 47 H 9.723130 8.513986 8.835242 10.768349 13.269624 48 H 7.863761 7.240251 6.406022 8.085241 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484359 7.601752 0.000000 44 H 5.792655 4.165204 9.321253 0.000000 45 H 11.664995 9.218102 2.253677 10.135914 0.000000 46 H 8.490700 7.914018 4.778577 7.370066 4.288527 47 H 13.215807 11.090472 4.696742 11.287936 2.452413 48 H 10.533790 10.054145 6.327487 8.902230 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995293391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3541 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000577 -0.000002944 -0.000002120 2 9 0.000000383 -0.000002159 -0.000000425 3 9 -0.000000308 0.000001313 0.000000359 4 8 -0.000000292 0.000001371 0.000000548 5 7 0.000000024 -0.000000838 0.000002850 6 7 0.000000101 -0.000000197 -0.000001387 7 7 -0.000000318 0.000000314 0.000003737 8 7 0.000000025 -0.000000814 0.000005213 9 7 -0.000000459 0.000002208 -0.000000600 10 6 -0.000000029 0.000000093 0.000000279 11 6 0.000000120 -0.000000318 -0.000001483 12 6 0.000000153 -0.000001123 0.000001273 13 6 -0.000000152 0.000000385 0.000000101 14 6 -0.000000087 0.000000962 -0.000002668 15 6 0.000000268 -0.000001063 -0.000001561 16 6 0.000000183 -0.000000716 0.000000018 17 6 -0.000000361 0.000001880 0.000000605 18 6 0.000000227 -0.000001119 -0.000001612 19 6 0.000000077 -0.000000456 -0.000000003 20 6 -0.000000444 0.000002201 0.000000617 21 6 0.000000351 -0.000001966 0.000003851 22 6 0.000000592 -0.000002669 -0.000001915 23 6 -0.000000141 0.000001033 0.000000300 24 6 0.000000167 -0.000000435 -0.000001390 25 6 -0.000000136 0.000000276 0.000004832 26 6 0.000000311 -0.000001255 -0.000001745 27 6 -0.000000195 0.000001067 -0.000000924 28 6 0.000000083 -0.000000630 -0.000001422 29 6 -0.000000349 0.000001741 -0.000000668 30 6 -0.000000148 0.000000957 -0.000001043 31 6 -0.000000151 0.000001613 -0.000000857 32 1 0.000000334 -0.000001244 -0.000001864 33 1 0.000000194 -0.000001361 0.000001369 34 1 0.000000407 -0.000002323 0.000000950 35 1 -0.000000289 0.000001923 -0.000002292 36 1 -0.000000181 0.000001482 -0.000002590 37 1 -0.000000007 0.000000657 -0.000003811 38 1 -0.000000325 0.000001509 0.000001737 39 1 -0.000000532 0.000002772 0.000000799 40 1 0.000000265 -0.000001370 -0.000000236 41 1 -0.000000673 0.000003335 0.000000864 42 1 0.000000387 -0.000002732 0.000003504 43 1 0.000000756 -0.000003565 -0.000002161 44 1 -0.000000428 0.000001236 0.000005823 45 1 0.000000532 -0.000002423 -0.000002146 46 1 -0.000000283 0.000001681 -0.000000636 47 1 0.000000313 -0.000001212 -0.000001770 48 1 -0.000000541 0.000002921 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000042 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= 8.19D-12 DEPred=-3.09D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00175 0.00302 0.00351 0.00453 0.00607 Eigenvalues --- 0.00862 0.01015 0.01312 0.01543 0.01615 Eigenvalues --- 0.01852 0.01937 0.02058 0.02121 0.02148 Eigenvalues --- 0.02174 0.02186 0.02207 0.02220 0.02225 Eigenvalues --- 0.02234 0.02241 0.02267 0.02274 0.02303 Eigenvalues --- 0.02305 0.02313 0.02329 0.02382 0.02525 Eigenvalues --- 0.02539 0.02982 0.03168 0.03750 0.03917 Eigenvalues --- 0.04959 0.05252 0.05532 0.05616 0.05692 Eigenvalues --- 0.05901 0.05996 0.06339 0.06860 0.07145 Eigenvalues --- 0.07763 0.08401 0.08930 0.09400 0.12580 Eigenvalues --- 0.14882 0.15105 0.15748 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16012 0.16019 0.16032 Eigenvalues --- 0.16066 0.16111 0.16155 0.16664 0.17469 Eigenvalues --- 0.18255 0.19261 0.21266 0.22002 0.22453 Eigenvalues --- 0.22805 0.23133 0.23815 0.23977 0.24325 Eigenvalues --- 0.24545 0.24853 0.24931 0.25008 0.25169 Eigenvalues --- 0.25391 0.25945 0.26276 0.27186 0.27590 Eigenvalues --- 0.28421 0.29629 0.30319 0.31507 0.32340 Eigenvalues --- 0.32406 0.33061 0.34259 0.34577 0.34687 Eigenvalues --- 0.34798 0.34881 0.34998 0.35254 0.35398 Eigenvalues --- 0.35517 0.35564 0.35630 0.35652 0.35685 Eigenvalues --- 0.35719 0.35800 0.35872 0.36182 0.36230 Eigenvalues --- 0.36937 0.40938 0.42503 0.42849 0.43111 Eigenvalues --- 0.43329 0.44867 0.45180 0.46568 0.46849 Eigenvalues --- 0.46919 0.47237 0.47941 0.48115 0.48221 Eigenvalues --- 0.48911 0.49808 0.50366 0.51403 0.52867 Eigenvalues --- 0.53188 0.54463 0.55802 0.56335 0.61689 Eigenvalues --- 0.64308 0.68092 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.16727141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74814409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 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-0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000019 0.000004 NO Predicted change in Energy=-8.752990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742122 2.564950 2 9 0 -3.544086 -1.096318 1.742072 3 9 0 -7.012080 -1.095445 -1.396271 4 8 0 -0.865238 0.259239 -1.277727 5 7 0 -2.115846 2.041380 0.697987 6 7 0 1.541436 -1.027600 0.241454 7 7 0 -1.825182 2.732949 -0.428586 8 7 0 -3.466511 3.760657 0.715332 9 7 0 8.631444 0.989134 -1.646285 10 6 0 -1.554565 -0.222026 -0.147404 11 6 0 -0.891115 -1.573642 0.259083 12 6 0 -1.418853 0.803642 1.001157 13 6 0 -3.034128 -0.459195 -0.479890 14 6 0 -0.807404 -2.533741 -0.931445 15 6 0 0.474798 -1.398885 0.874055 16 6 0 -3.958746 -0.882451 0.470417 17 6 0 -3.520413 -0.262423 -1.771212 18 6 0 2.647320 -0.984050 1.066488 19 6 0 -5.295157 -1.103957 0.198086 20 6 0 -4.854935 -0.471508 -2.097390 21 6 0 -3.096782 2.668769 1.361311 22 6 0 2.403776 -1.338339 2.362186 23 6 0 -5.719140 -0.888636 -1.101603 24 6 0 3.943453 -0.568810 0.499217 25 6 0 -2.662849 3.751179 -0.373895 26 6 0 5.124080 -0.627912 1.248160 27 6 0 4.002208 -0.102761 -0.818184 28 6 0 6.330476 -0.227857 0.702094 29 6 0 5.204149 0.298932 -1.375127 30 6 0 6.375542 0.238925 -0.615442 31 6 0 7.623690 0.653873 -1.186115 32 1 0 -1.536256 -2.013705 1.023182 33 1 0 -0.361577 1.030384 1.145479 34 1 0 -1.832997 0.414641 1.929541 35 1 0 -0.149587 -2.126564 -1.698752 36 1 0 -1.795159 -2.698607 -1.365878 37 1 0 -0.410402 -3.497934 -0.606862 38 1 0 -1.056855 1.213236 -1.356966 39 1 0 -2.821411 0.056154 -2.533926 40 1 0 -5.975928 -1.431717 0.973079 41 1 0 -5.224445 -0.316791 -3.103678 42 1 0 -3.499153 2.303548 2.295321 43 1 0 3.089951 -1.379128 3.194269 44 1 0 -2.689023 4.508819 -1.144068 45 1 0 5.108145 -0.995881 2.267415 46 1 0 3.089248 -0.058958 -1.398331 47 1 0 7.239645 -0.278034 1.289800 48 1 0 5.240057 0.660357 -2.396319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623221 4.258280 6.295465 0.000000 5 N 5.099223 3.602101 6.180509 2.939981 0.000000 6 N 2.557090 5.302745 8.709155 3.123451 4.796120 7 N 5.967312 4.725428 6.518967 2.785995 1.353484 8 N 7.173828 4.964919 6.372727 4.795709 2.186438 9 N 9.345742 12.809122 15.783784 9.531818 11.050207 10 C 3.869029 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076581 6.358859 2.392051 3.842003 12 C 3.690750 2.945406 6.374824 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912647 14 C 3.907779 4.086968 6.386138 2.814959 5.029791 15 C 1.746878 4.122672 7.829418 3.029066 4.310204 16 C 5.222988 1.354544 3.585072 3.732191 3.463648 17 C 6.261885 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229167 9.969032 4.402179 5.654801 19 C 6.521434 2.334567 2.343047 4.864207 4.500119 20 C 7.398973 4.104898 2.352476 4.138057 4.650952 21 C 5.973868 3.810635 6.091233 4.213091 1.340093 22 C 1.716314 5.984995 10.141170 5.146618 5.883795 23 C 7.483048 3.586151 1.342122 4.990892 4.980688 24 C 3.981810 7.608297 11.130765 5.192948 6.600583 25 C 7.102612 5.362101 6.591724 4.030131 2.090827 26 C 4.703768 8.694851 12.429721 6.560417 7.735912 27 C 4.972217 8.030480 11.074030 4.902474 6.657829 28 C 6.076777 9.967083 13.534387 7.478987 8.745845 29 C 6.288667 9.391233 12.295568 6.070298 7.804886 30 C 6.760815 10.282984 13.476597 7.271034 8.779385 31 C 8.190625 11.677186 14.741440 8.498590 10.016665 32 H 2.769233 2.321591 6.056534 3.303138 4.109184 33 H 3.306488 3.873906 7.430264 2.592347 2.073600 34 H 3.423002 2.290407 6.337530 3.353696 2.059857 35 H 4.374085 4.941993 6.946115 2.526159 5.194448 36 H 4.778489 3.909659 5.457776 3.101835 5.179755 37 H 3.805940 4.594042 7.069460 3.843603 5.940974 38 H 5.231930 4.596128 6.387195 0.976272 2.455630 39 H 6.478663 4.487161 4.492454 2.333644 3.858006 40 H 6.916767 2.572489 2.607779 5.834776 5.199838 41 H 8.356738 5.187732 2.591753 4.761155 5.447662 42 H 5.871839 3.444879 6.125493 4.887062 2.129260 43 H 2.452044 6.797006 11.099754 6.190841 6.710560 44 H 8.040164 6.362271 7.082387 4.626335 3.132084 45 H 4.433535 8.668746 12.662242 7.058659 7.992127 46 H 4.901231 7.412109 10.154365 3.969100 5.991575 47 H 6.775763 10.824185 14.525660 8.518802 9.656870 48 H 7.110882 9.867793 12.417640 6.219869 8.098843 6 7 8 9 10 6 N 0.000000 7 N 5.091639 0.000000 8 N 6.944890 2.249154 0.000000 9 N 7.609139 10.670741 12.634045 0.000000 10 C 3.222636 2.980633 4.501290 10.366694 0.000000 11 C 2.493145 4.460055 5.941008 10.043773 1.559572 12 C 3.562850 2.435466 3.608121 10.394798 1.545835 13 C 4.666820 3.413791 4.407115 11.812863 1.534895 14 C 3.026748 5.387649 7.028668 10.100174 2.552841 15 C 1.294509 4.904980 6.494612 8.864854 2.558650 16 C 5.506858 4.293183 4.675546 12.903338 2.568647 17 C 5.500785 3.694416 4.729797 12.216777 2.550087 18 C 1.380420 6.004548 7.746902 6.860199 4.439601 19 C 6.837157 5.211074 5.222639 14.203273 3.858652 20 C 6.833227 4.715173 5.267860 13.572744 3.841501 21 C 6.035750 2.196546 1.321441 12.223669 3.607125 22 C 2.310345 6.499837 7.948092 7.763300 4.817952 23 C 7.385057 5.360200 5.476451 14.483162 4.324182 24 C 2.458987 6.711153 8.584786 5.385873 5.546763 25 C 6.394638 1.319648 1.353654 11.696535 4.131095 26 C 3.742799 7.899310 9.661350 4.826413 6.834957 27 C 2.834353 6.492419 8.547481 4.827817 5.598383 28 C 4.877159 8.749832 10.577777 3.505767 7.930671 29 C 4.217640 7.498791 9.567335 3.506602 6.889043 30 C 5.070201 8.573618 10.537531 2.591244 7.957269 31 C 6.469863 9.704514 11.673053 1.157465 9.278281 32 H 3.325009 4.972105 6.096221 10.932759 2.140262 33 H 2.945169 2.741996 4.156925 9.416479 2.159467 34 H 4.039368 3.306868 3.916439 11.073442 2.190108 35 H 2.798514 5.294885 7.175595 9.317556 2.829825 36 H 4.063084 5.511916 6.989059 11.063098 2.770563 37 H 3.260654 6.391970 7.985934 10.147373 3.500255 38 H 3.785157 1.939521 4.073108 9.695209 1.941838 39 H 5.283152 3.548262 4.969625 11.525027 2.716205 40 H 7.563685 6.044651 5.772725 15.036519 4.718822 41 H 7.581049 5.292639 5.856684 13.993395 4.713444 42 H 6.381414 3.225870 2.149558 12.822454 4.015825 43 H 3.352698 7.361574 8.691933 7.729669 5.837567 44 H 7.104110 2.100440 2.149791 11.865638 4.966007 45 H 4.102065 8.321274 9.927655 5.627697 7.128949 46 H 2.454157 5.734699 7.876231 5.645876 4.812111 47 H 5.842129 9.705151 11.456999 3.487609 8.911051 48 H 4.846323 7.621365 9.751849 3.488862 7.211318 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076677 0.000000 15 C 1.508127 2.907437 3.876693 2.488327 0.000000 16 C 3.151629 3.094455 1.391813 3.823994 4.481733 17 C 3.571359 3.638555 1.393810 3.636552 4.924499 18 C 3.676961 4.442282 5.911482 4.281168 2.220129 19 C 4.429437 4.394268 2.446961 4.843557 5.816897 20 C 4.741259 4.799340 2.435528 4.689854 6.172160 21 C 4.906926 2.534533 3.630166 6.128955 5.435017 22 C 3.915956 4.588352 6.198475 4.752754 2.437039 23 C 5.062660 5.077192 2.789307 5.182709 6.521383 24 C 4.943723 5.557867 7.046794 5.336515 3.586237 25 C 5.647426 3.482280 4.228042 6.576759 6.158358 26 C 6.168893 6.702262 8.340922 6.600407 4.727597 27 C 5.221934 5.789599 7.053475 5.390256 4.121436 28 C 7.359264 7.823396 9.441738 7.676906 5.974098 29 C 6.582508 7.054474 8.321383 6.660305 5.505285 30 C 7.540191 7.980281 9.436506 7.705988 6.302365 31 C 8.919211 9.304524 10.739031 9.017156 7.717822 32 H 1.092570 2.819878 2.630465 2.149937 2.108217 33 H 2.801260 1.090904 3.464564 4.149140 2.583514 34 H 2.762398 1.088456 2.830488 4.234388 3.119110 35 H 2.165341 4.181704 3.547721 1.089622 2.745671 36 H 2.173325 4.243844 2.708318 1.091592 3.443731 37 H 2.164220 4.701729 4.016714 1.092077 2.717113 38 H 3.225798 2.420652 2.734209 3.779303 3.761196 39 H 3.766056 3.875916 2.128356 3.651264 4.959483 40 H 5.136658 5.075879 3.422148 5.617411 6.451569 41 H 5.627218 5.708553 3.420823 5.398491 7.033822 42 H 5.097130 2.872669 3.943450 6.407566 5.614294 43 H 4.949953 5.468412 7.200699 5.791720 3.496113 44 H 6.495970 4.465832 5.024081 7.292691 6.998824 45 H 6.352820 6.887916 8.610013 6.898655 4.855077 46 H 4.569964 5.179246 6.204793 4.639659 3.714094 47 H 8.297604 8.730574 10.426651 8.647378 6.869666 48 H 7.045081 7.476928 8.566694 6.994277 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633682 6.827461 0.000000 19 C 1.381747 2.781373 7.990710 0.000000 20 C 2.750575 1.389625 8.158226 2.421363 0.000000 21 C 3.761361 4.310922 6.813569 4.518784 4.991498 22 C 6.653443 7.303327 1.365162 8.000739 8.563183 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908473 7.807561 1.474510 9.258994 9.174065 25 C 4.884950 4.335540 7.259132 5.552347 5.060313 26 C 9.119616 9.163921 2.508820 10.482832 10.526058 27 C 8.102172 7.584430 2.482817 9.406178 8.956635 28 C 10.312626 10.156694 3.777598 11.669486 11.532991 29 C 9.421270 8.751570 3.760971 10.708806 10.114366 30 C 10.451510 9.975824 4.268980 11.775838 11.350088 31 C 11.800729 11.197007 5.702743 13.111163 12.562364 32 H 2.730154 3.848702 4.308639 3.954461 4.809363 33 H 4.129682 4.489619 3.621830 5.458313 5.741267 34 H 2.886226 4.123271 4.772258 4.158200 5.112098 35 H 4.556622 3.852628 4.095678 5.578585 5.003841 36 H 3.369200 3.012605 5.347124 4.151973 3.854518 37 H 4.537844 4.636422 4.297602 5.499082 5.579856 38 H 4.018980 2.901428 4.941874 5.074522 4.220426 39 H 3.346728 1.082510 6.629633 3.863828 2.145742 40 H 2.150206 3.863669 8.635365 1.082354 3.406818 41 H 3.833552 2.163827 8.933096 3.395037 1.083093 42 H 3.700283 4.808467 7.077956 4.385786 5.369823 43 H 7.572990 8.342657 2.208949 8.908583 9.588881 44 H 5.769276 4.883571 7.970867 6.332185 5.513951 45 H 9.243948 9.555128 2.738252 10.607662 10.889878 46 H 7.337886 6.623296 2.669537 8.598768 7.985544 47 H 11.244584 11.186996 4.651642 12.609332 12.561423 48 H 9.757889 8.831088 4.627893 10.992473 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059430 8.842049 0.000000 24 C 7.796796 2.536422 9.799521 0.000000 25 C 2.090657 7.685052 5.603424 7.941527 0.000000 26 C 8.857961 3.024205 11.097963 1.399388 9.079855 27 C 7.926363 3.767810 9.757178 1.398642 7.711889 28 C 9.884240 4.405457 12.201770 2.419770 9.892946 29 C 9.055919 4.948763 10.991059 2.419813 8.649285 30 C 9.976803 5.208546 12.156853 2.794630 9.699834 31 C 11.201683 6.618675 13.431962 4.228409 10.773389 32 H 4.947235 4.215792 4.824626 5.691175 6.037791 33 H 3.195658 3.839063 6.118455 4.637711 3.873897 34 H 2.645965 4.605471 5.097889 6.031615 4.138474 35 H 6.406650 4.861294 5.736635 4.900065 6.528369 36 H 6.159587 5.777530 4.329372 6.398929 6.583059 37 H 7.008464 4.625872 5.935984 5.362764 7.594566 38 H 3.697148 5.684945 5.120545 5.623539 3.160190 39 H 4.698346 7.295143 3.367642 7.440022 4.282999 40 H 5.025355 8.494573 2.159903 9.968112 6.297082 41 H 5.777253 9.439756 2.140102 9.853665 5.528279 42 H 1.080585 6.936309 5.163088 8.177335 3.149564 43 H 7.617143 1.079287 9.813010 2.940813 8.493912 44 H 3.135119 8.509975 6.189986 8.513074 1.080679 45 H 9.031695 2.727613 11.339836 2.159959 9.481532 46 H 7.302266 4.030903 8.852351 2.142500 6.975187 47 H 10.748511 5.065559 13.191731 3.402125 10.819512 48 H 9.362499 5.889198 11.143593 3.402376 8.723491 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073278 7.518858 8.387847 33 H 5.731747 4.917582 6.823733 6.153518 7.008282 34 H 7.067681 6.470496 8.280201 7.775323 8.595809 35 H 6.224292 4.701976 7.166614 5.886447 7.024700 36 H 7.680940 6.375567 8.741113 7.614174 8.715079 37 H 6.504508 5.571623 7.605669 6.821261 7.746820 38 H 6.955607 5.255117 7.803149 6.327437 7.532574 39 H 8.826265 7.037812 9.711309 8.112421 9.396698 40 H 11.132472 10.224379 12.368115 11.554364 12.564762 41 H 11.230639 9.507913 12.165854 10.588795 11.876861 42 H 9.167887 8.470812 10.274628 9.655989 10.499752 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651597 8.132984 10.353539 8.948669 10.033831 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327220 3.265166 0.000000 34 H 9.959593 2.608909 1.777350 0.000000 35 H 8.271485 3.056879 4.254517 4.738787 0.000000 36 H 9.999308 2.498746 4.718840 4.533601 1.773681 37 H 9.061991 2.475384 4.855796 4.874973 1.772259 38 H 8.700227 4.038326 2.603666 3.470056 3.477675 39 H 10.548650 4.311492 4.531879 4.585632 3.549707 40 H 13.927003 4.477936 6.132911 4.635486 6.447305 41 H 13.026658 5.789061 6.596795 6.113118 5.568059 42 H 11.771129 4.910192 3.575957 2.545160 6.840914 43 H 6.623870 5.149572 4.681488 5.390042 5.915650 44 H 11.009742 6.969157 4.770590 5.190582 7.126340 45 H 4.580014 6.836091 5.939895 7.091064 6.682265 46 H 4.595034 5.574948 4.423328 5.960498 3.854257 47 H 2.673218 8.949864 7.714361 9.121508 8.182253 48 H 2.673265 8.047484 6.637737 8.294670 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980916 4.814113 0.000000 39 H 3.163264 4.707237 2.416140 0.000000 40 H 4.955256 6.143333 6.051625 4.946092 0.000000 41 H 4.522499 6.287191 4.770827 2.497654 4.292754 42 H 6.428805 7.184723 4.526898 5.369520 4.672788 43 H 6.811774 5.584837 6.680576 8.355624 9.334163 44 H 7.266029 8.341989 3.683770 4.666418 7.111682 45 H 7.984717 6.706423 7.484889 9.329390 11.167897 46 H 5.552138 4.969963 4.337091 6.019860 9.470241 47 H 9.723142 8.514007 8.835224 10.768353 13.269614 48 H 7.863759 7.240250 6.406015 8.085250 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244358 0.000000 43 H 10.484363 7.601743 0.000000 44 H 5.792664 4.165204 9.321245 0.000000 45 H 11.665000 9.218058 2.253673 10.135865 0.000000 46 H 8.490711 7.914009 4.778579 7.370051 4.288527 47 H 13.215812 11.090420 4.696741 11.287875 2.452413 48 H 10.533801 10.054121 6.327490 8.902196 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746815 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994471303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3405 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2358 2251. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000625 -0.000002892 -0.000002019 2 9 0.000000433 -0.000002115 -0.000000367 3 9 -0.000000169 0.000001298 0.000000369 4 8 -0.000000211 0.000001422 0.000000564 5 7 0.000000171 -0.000001002 0.000003012 6 7 0.000000101 -0.000000346 -0.000001467 7 7 0.000000060 0.000000547 0.000003496 8 7 -0.000000013 -0.000001328 0.000004999 9 7 -0.000000285 0.000002136 -0.000000745 10 6 -0.000000042 0.000000160 0.000000088 11 6 0.000000146 -0.000000508 -0.000001485 12 6 0.000000196 -0.000001266 0.000001404 13 6 -0.000000062 0.000000437 0.000000273 14 6 -0.000000113 0.000001001 -0.000002662 15 6 0.000000209 -0.000000945 -0.000001562 16 6 0.000000013 -0.000000733 -0.000000051 17 6 -0.000000421 0.000001854 0.000000481 18 6 0.000000263 -0.000001198 -0.000001553 19 6 0.000000202 -0.000000433 0.000000046 20 6 -0.000000425 0.000002166 0.000000626 21 6 -0.000000059 -0.000001404 0.000003876 22 6 0.000000570 -0.000002570 -0.000001935 23 6 -0.000000305 0.000001025 0.000000248 24 6 0.000000147 -0.000000446 -0.000001364 25 6 -0.000000385 0.000000429 0.000005156 26 6 0.000000355 -0.000001280 -0.000001683 27 6 -0.000000148 0.000001169 -0.000001018 28 6 0.000000210 -0.000000618 -0.000001577 29 6 -0.000000272 0.000001757 -0.000000623 30 6 -0.000000072 0.000000906 -0.000001127 31 6 -0.000000567 0.000001642 -0.000000549 32 1 0.000000303 -0.000001236 -0.000001882 33 1 0.000000226 -0.000001335 0.000001329 34 1 0.000000391 -0.000002280 0.000000985 35 1 -0.000000291 0.000001919 -0.000002286 36 1 -0.000000194 0.000001483 -0.000002595 37 1 -0.000000023 0.000000672 -0.000003800 38 1 -0.000000360 0.000001501 0.000001699 39 1 -0.000000535 0.000002758 0.000000776 40 1 0.000000259 -0.000001359 -0.000000248 41 1 -0.000000662 0.000003311 0.000000855 42 1 0.000000433 -0.000002803 0.000003452 43 1 0.000000755 -0.000003555 -0.000002151 44 1 -0.000000401 0.000001117 0.000005846 45 1 0.000000527 -0.000002452 -0.000002163 46 1 -0.000000293 0.000001732 -0.000000607 47 1 0.000000282 -0.000001275 -0.000001790 48 1 -0.000000564 0.000002936 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000101 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 6.09D-11 DEPred=-8.75D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.85194326D-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: 0.18033 0.81967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 0.00000 -0.00000 1.85476 A18 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 0.00000 1.89185 A23 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 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1.92802 A55 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 -0.00000 2.13141 A63 2.12212 0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 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-3.11874 D61 1.06141 -0.00000 -0.00000 0.00000 0.00000 1.06141 D62 -1.02768 -0.00000 -0.00000 0.00000 0.00000 -1.02768 D63 1.94441 0.00000 -0.00001 0.00001 0.00000 1.94441 D64 -1.22739 -0.00000 -0.00001 0.00001 -0.00000 -1.22739 D65 -2.15640 0.00000 -0.00001 0.00001 0.00000 -2.15640 D66 0.95498 -0.00000 -0.00001 0.00001 -0.00000 0.95498 D67 -0.09379 0.00000 -0.00001 0.00001 0.00000 -0.09379 D68 3.01760 -0.00000 -0.00001 0.00001 -0.00000 3.01760 D69 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D71 3.13665 0.00000 -0.00000 0.00000 -0.00000 3.13665 D72 -0.00405 0.00000 -0.00000 0.00000 -0.00000 -0.00406 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00723 -0.00000 -0.00000 0.00000 -0.00000 0.00723 D75 0.00347 -0.00000 0.00000 -0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 -0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00281 D89 -3.03204 0.00000 0.00002 0.00000 0.00002 -3.03202 D90 0.11024 0.00000 0.00002 0.00000 0.00002 0.11026 D91 0.11477 0.00000 0.00002 0.00001 0.00002 0.11479 D92 -3.02614 0.00000 0.00002 0.00001 0.00002 -3.02612 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 0.00000 -0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 0.00000 -0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.600203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742114 2.564956 2 9 0 -3.544089 -1.096306 1.742074 3 9 0 -7.012076 -1.095449 -1.396277 4 8 0 -0.865235 0.259241 -1.277724 5 7 0 -2.115850 2.041382 0.697987 6 7 0 1.541437 -1.027599 0.241457 7 7 0 -1.825186 2.732951 -0.428585 8 7 0 -3.466527 3.760649 0.715325 9 7 0 8.631445 0.989128 -1.646290 10 6 0 -1.554564 -0.222023 -0.147402 11 6 0 -0.891114 -1.573638 0.259089 12 6 0 -1.418854 0.803646 1.001159 13 6 0 -3.034126 -0.459194 -0.479890 14 6 0 -0.807404 -2.533741 -0.931437 15 6 0 0.474799 -1.398881 0.874060 16 6 0 -3.958746 -0.882445 0.470417 17 6 0 -3.520408 -0.262428 -1.771214 18 6 0 2.647322 -0.984048 1.066490 19 6 0 -5.295156 -1.103953 0.198084 20 6 0 -4.854929 -0.471515 -2.097395 21 6 0 -3.096794 2.668765 1.361306 22 6 0 2.403779 -1.338333 2.362189 23 6 0 -5.719136 -0.888638 -1.101607 24 6 0 3.943455 -0.568811 0.499217 25 6 0 -2.662861 3.751176 -0.373899 26 6 0 5.124086 -0.627936 1.248151 27 6 0 4.002205 -0.102741 -0.818177 28 6 0 6.330482 -0.227882 0.702084 29 6 0 5.204146 0.298952 -1.375121 30 6 0 6.375543 0.238922 -0.615444 31 6 0 7.623692 0.653869 -1.186118 32 1 0 -1.536255 -2.013699 1.023189 33 1 0 -0.361579 1.030392 1.145480 34 1 0 -1.832997 0.414645 1.929544 35 1 0 -0.149585 -2.126567 -1.698744 36 1 0 -1.795159 -2.698606 -1.365871 37 1 0 -0.410404 -3.497933 -0.606852 38 1 0 -1.056854 1.213238 -1.356965 39 1 0 -2.821404 0.056146 -2.533928 40 1 0 -5.975929 -1.431710 0.973077 41 1 0 -5.224437 -0.316803 -3.103684 42 1 0 -3.499166 2.303542 2.295316 43 1 0 3.089954 -1.379119 3.194271 44 1 0 -2.689036 4.508815 -1.144072 45 1 0 5.108154 -0.995924 2.267399 46 1 0 3.089242 -0.058921 -1.398318 47 1 0 7.239655 -0.278078 1.289783 48 1 0 5.240051 0.660393 -2.396307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623220 4.258279 6.295466 0.000000 5 N 5.099224 3.602092 6.180507 2.939982 0.000000 6 N 2.557090 5.302748 8.709153 3.123450 4.796125 7 N 5.967313 4.725421 6.518964 2.785998 1.353484 8 N 7.173830 4.964902 6.372712 4.795709 2.186438 9 N 9.345741 12.809125 15.783780 9.531816 11.050215 10 C 3.869030 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076584 6.358858 2.392051 3.842002 12 C 3.690751 2.945403 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912646 14 C 3.907779 4.086970 6.386134 2.814961 5.029791 15 C 1.746878 4.122676 7.829418 3.029065 4.310206 16 C 5.222992 1.354544 3.585071 3.732191 3.463642 17 C 6.261885 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229172 9.969032 4.402177 5.654806 19 C 6.521438 2.334567 2.343047 4.864207 4.500113 20 C 7.398974 4.104898 2.352476 4.138058 4.650953 21 C 5.973869 3.810619 6.091223 4.213091 1.340094 22 C 1.716314 5.985002 10.141172 5.146617 5.883799 23 C 7.483051 3.586151 1.342122 4.990892 4.980685 24 C 3.981809 7.608302 11.130763 5.192946 6.600591 25 C 7.102614 5.362088 6.591714 4.030132 2.090827 26 C 4.703768 8.694859 12.429722 6.560419 7.735930 27 C 4.972217 8.030480 11.074026 4.902468 6.657824 28 C 6.076777 9.967090 13.534387 7.478989 8.745862 29 C 6.288667 9.391233 12.295563 6.070293 7.804882 30 C 6.760814 10.282987 13.476594 7.271032 8.779392 31 C 8.190625 11.677189 14.741437 8.498588 10.016673 32 H 2.769234 2.321595 6.056534 3.303138 4.109181 33 H 3.306491 3.873905 7.430265 2.592346 2.073600 34 H 3.423002 2.290405 6.337533 3.353696 2.059856 35 H 4.374084 4.941995 6.946112 2.526162 5.194450 36 H 4.778490 3.909660 5.457771 3.101836 5.179753 37 H 3.805940 4.594044 7.069455 3.843606 5.940973 38 H 5.231930 4.596126 6.387194 0.976272 2.455632 39 H 6.478661 4.487161 4.492454 2.333644 3.858010 40 H 6.916773 2.572489 2.607778 5.834776 5.199831 41 H 8.356738 5.187733 2.591753 4.761155 5.447665 42 H 5.871841 3.444861 6.125482 4.887061 2.129260 43 H 2.452044 6.797013 11.099757 6.190839 6.710563 44 H 8.040165 6.362259 7.082376 4.626336 3.132084 45 H 4.433534 8.668757 12.662243 7.058663 7.992154 46 H 4.901231 7.412105 10.154359 3.969088 5.991557 47 H 6.775763 10.824194 14.525661 8.518805 9.656893 48 H 7.110881 9.867791 12.417634 6.219861 8.098832 6 7 8 9 10 6 N 0.000000 7 N 5.091645 0.000000 8 N 6.944896 2.249154 0.000000 9 N 7.609139 10.670748 12.634061 0.000000 10 C 3.222636 2.980633 4.501287 10.366694 0.000000 11 C 2.493145 4.460056 5.941004 10.043773 1.559572 12 C 3.562853 2.435466 3.608121 10.394802 1.545835 13 C 4.666820 3.413790 4.407106 11.812861 1.534896 14 C 3.026747 5.387651 7.028663 10.100173 2.552841 15 C 1.294509 4.904983 6.494613 8.864854 2.558650 16 C 5.506860 4.293178 4.675531 12.903339 2.568647 17 C 5.500782 3.694418 4.729792 12.216773 2.550087 18 C 1.380419 6.004554 7.746911 6.860199 4.439601 19 C 6.837157 5.211069 5.222622 14.203272 3.858652 20 C 6.833224 4.715174 5.267852 13.572740 3.841501 21 C 6.035756 2.196546 1.321441 12.223682 3.607122 22 C 2.310345 6.499840 7.948099 7.763299 4.817953 23 C 7.385056 5.360197 5.476437 14.483159 4.324182 24 C 2.458987 6.711160 8.584799 5.385873 5.546764 25 C 6.394644 1.319648 1.353654 11.696548 4.131094 26 C 3.742798 7.899329 9.661378 4.826413 6.834961 27 C 2.834355 6.492413 8.547478 4.827817 5.598379 28 C 4.877159 8.749850 10.577805 3.505768 7.930675 29 C 4.217641 7.498787 9.567335 3.506602 6.889040 30 C 5.070201 8.573626 10.537546 2.591244 7.957269 31 C 6.469863 9.704522 11.673069 1.157465 9.278281 32 H 3.325009 4.972104 6.096215 10.932759 2.140262 33 H 2.945174 2.741995 4.156928 9.416484 2.159467 34 H 4.039370 3.306868 3.916439 11.073445 2.190108 35 H 2.798511 5.294890 7.175594 9.317553 2.829826 36 H 4.063082 5.511916 6.989051 11.063096 2.770563 37 H 3.260654 6.391973 7.985929 10.147374 3.500255 38 H 3.785158 1.939524 4.073109 9.695209 1.941838 39 H 5.283147 3.548268 4.969625 11.525021 2.716205 40 H 7.563687 6.044644 5.772705 15.036520 4.718822 41 H 7.581045 5.292642 5.856679 13.993389 4.713444 42 H 6.381419 3.225870 2.149558 12.822467 4.015822 43 H 3.352698 7.361577 8.691941 7.729667 5.837568 44 H 7.104116 2.100440 2.149791 11.865653 4.966005 45 H 4.102063 8.321301 9.927693 5.627697 7.128955 46 H 2.454160 5.734678 7.876212 5.645876 4.812102 47 H 5.842128 9.705175 11.457035 3.487609 8.911056 48 H 4.846325 7.621352 9.751838 3.488861 7.211312 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391814 3.823993 4.481736 17 C 3.571357 3.638557 1.393810 3.636548 4.924498 18 C 3.676961 4.442286 5.911482 4.281167 2.220129 19 C 4.429438 4.394267 2.446961 4.843556 5.816899 20 C 4.741257 4.799342 2.435528 4.689850 6.172159 21 C 4.906923 2.534533 3.630159 6.128951 5.435018 22 C 3.915956 4.588355 6.198476 4.752754 2.437039 23 C 5.062660 5.077192 2.789307 5.182706 6.521384 24 C 4.943723 5.557872 7.046794 5.336514 3.586237 25 C 5.647425 3.482279 4.228036 6.576758 6.158360 26 C 6.168891 6.702275 8.340925 6.600399 4.727596 27 C 5.221935 5.789594 7.053471 5.390262 4.121437 28 C 7.359263 7.823407 9.441740 7.676900 5.974097 29 C 6.582509 7.054470 8.321380 6.660310 5.505286 30 C 7.540191 7.980285 9.436505 7.705987 6.302365 31 C 8.919211 9.304528 10.739030 9.017155 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149142 2.583517 34 H 2.762397 1.088455 2.830490 4.234387 3.119110 35 H 2.165341 4.181706 3.547720 1.089622 2.745669 36 H 2.173325 4.243843 2.708315 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717113 38 H 3.225799 2.420652 2.734209 3.779305 3.761196 39 H 3.766054 3.875918 2.128356 3.651258 4.959480 40 H 5.136659 5.075878 3.422148 5.617410 6.451571 41 H 5.627217 5.708555 3.420823 5.398486 7.033820 42 H 5.097125 2.872670 3.943443 6.407560 5.614295 43 H 4.949953 5.468414 7.200700 5.791720 3.496113 44 H 6.495969 4.465832 5.024076 7.292691 6.998827 45 H 6.352817 6.887935 8.610018 6.898642 4.855075 46 H 4.569967 5.179231 6.204786 4.639673 3.714096 47 H 8.297602 8.730590 10.426655 8.647369 6.869665 48 H 7.045084 7.476918 8.566688 6.994287 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633684 6.827459 0.000000 19 C 1.381747 2.781373 7.990712 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761348 4.310919 6.813577 4.518770 4.991494 22 C 6.653447 7.303327 1.365162 8.000743 8.563183 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908475 7.807559 1.474510 9.258996 9.174062 25 C 4.884940 4.335538 7.259140 5.552335 5.060308 26 C 9.119621 9.163920 2.508819 10.482836 10.526057 27 C 8.102170 7.584424 2.482817 9.406176 8.956630 28 C 10.312630 10.156694 3.777598 11.669489 11.532990 29 C 9.421268 8.751564 3.760971 10.708803 10.114361 30 C 10.451512 9.975821 4.268980 11.775839 11.350084 31 C 11.800730 11.197004 5.702742 13.111163 12.562360 32 H 2.730156 3.848701 4.308639 3.954463 4.809363 33 H 4.129681 4.489620 3.621836 5.458312 5.741267 34 H 2.886227 4.123274 4.772260 4.158202 5.112102 35 H 4.556622 3.852624 4.095675 5.578584 5.003836 36 H 3.369199 3.012599 5.347123 4.151970 3.854511 37 H 4.537843 4.636417 4.297601 5.499079 5.579850 38 H 4.018979 2.901428 4.941874 5.074520 4.220427 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635368 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700269 4.808463 7.077965 4.385771 5.369818 43 H 7.572994 8.342657 2.208949 8.908588 9.588881 44 H 5.769265 4.883568 7.970875 6.332172 5.513946 45 H 9.243955 9.555129 2.738251 10.607667 10.889879 46 H 7.337881 6.623287 2.669538 8.598763 7.985537 47 H 11.244590 11.186997 4.651642 12.609337 12.561423 48 H 9.757885 8.831080 4.627893 10.992469 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059421 8.842051 0.000000 24 C 7.796806 2.536421 9.799520 0.000000 25 C 2.090658 7.685058 5.603415 7.941538 0.000000 26 C 8.857985 3.024205 11.097964 1.399388 9.079879 27 C 7.926359 3.767809 9.757174 1.398642 7.711884 28 C 9.884263 4.405457 12.201771 2.419770 9.892970 29 C 9.055918 4.948762 10.991055 2.419813 8.649283 30 C 9.976815 5.208546 12.156851 2.794630 9.699847 31 C 11.201696 6.618674 13.431960 4.228409 10.773401 32 H 4.947229 4.215793 4.824626 5.691175 6.037788 33 H 3.195661 3.839068 6.118456 4.637717 3.873897 34 H 2.645965 4.605473 5.097892 6.031618 4.138473 35 H 6.406649 4.861291 5.736632 4.900062 6.528371 36 H 6.159579 5.777530 4.329367 6.398927 6.583055 37 H 7.008459 4.625873 5.935979 5.362764 7.594565 38 H 3.697149 5.684945 5.120544 5.623540 3.160191 39 H 4.698347 7.295140 3.367642 7.440017 4.283002 40 H 5.025339 8.494578 2.159903 9.968115 6.297068 41 H 5.777250 9.439755 2.140102 9.853661 5.528278 42 H 1.080585 6.936316 5.163078 8.177346 3.149564 43 H 7.617150 1.079287 9.813013 2.940813 8.493918 44 H 3.135119 8.509981 6.189977 8.513085 1.080679 45 H 9.031728 2.727614 11.339839 2.159958 9.481566 46 H 7.302248 4.030902 8.852344 2.142500 6.975167 47 H 10.748542 5.065560 13.191732 3.402125 10.819544 48 H 9.362489 5.889197 11.143587 3.402376 8.723479 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141411 8.073277 7.518859 8.387847 33 H 5.731763 4.917575 6.823748 6.153513 7.008287 34 H 7.067692 6.470490 8.280211 7.775318 8.595812 35 H 6.224282 4.701982 7.166606 5.886451 7.024698 36 H 7.680933 6.375571 8.741107 7.614178 8.715078 37 H 6.504498 5.571634 7.605662 6.821272 7.746822 38 H 6.955614 5.255109 7.803156 6.327430 7.532574 39 H 8.826262 7.037804 9.711306 8.112413 9.396693 40 H 11.132477 10.224378 12.368120 11.554363 12.564763 41 H 11.230636 9.507906 12.165851 10.588788 11.876856 42 H 9.167911 8.470809 10.274652 9.655989 10.499765 43 H 2.913649 4.308257 4.247041 5.307077 5.284608 44 H 9.651622 8.132980 10.353564 8.948668 10.033844 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327224 3.265166 0.000000 34 H 9.959595 2.608906 1.777350 0.000000 35 H 8.271484 3.056879 4.254519 4.738787 0.000000 36 H 9.999307 2.498746 4.718841 4.533599 1.773681 37 H 9.061992 2.475383 4.855798 4.874971 1.772259 38 H 8.700228 4.038326 2.603665 3.470056 3.477678 39 H 10.548644 4.311490 4.531880 4.585635 3.549702 40 H 13.927004 4.477938 6.132911 4.635487 6.447305 41 H 13.026652 5.789060 6.596796 6.113122 5.568054 42 H 11.771141 4.910183 3.575960 2.545160 6.840912 43 H 6.623867 5.149573 4.681492 5.390044 5.915648 44 H 11.009756 6.969154 4.770590 5.190582 7.126343 45 H 4.580014 6.836088 5.939919 7.091081 6.682250 46 H 4.595034 5.574951 4.423310 5.960484 3.854273 47 H 2.673218 8.949863 7.714381 9.121522 8.182241 48 H 2.673265 8.047487 6.637726 8.294660 6.107529 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980916 4.814115 0.000000 39 H 3.163257 4.707231 2.416141 0.000000 40 H 4.955254 6.143332 6.051623 4.946092 0.000000 41 H 4.522492 6.287184 4.770828 2.497655 4.292754 42 H 6.428796 7.184716 4.526898 5.369520 4.672770 43 H 6.811774 5.584838 6.680575 8.355621 9.334169 44 H 7.266026 8.341989 3.683771 4.666420 7.111667 45 H 7.984705 6.706404 7.484901 9.329388 11.167904 46 H 5.552149 4.969985 4.337074 6.019850 9.470237 47 H 9.723133 8.513994 8.835234 10.768351 13.269620 48 H 7.863768 7.240267 6.406003 8.085240 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484362 7.601751 0.000000 44 H 5.792661 4.165204 9.321250 0.000000 45 H 11.664998 9.218092 2.253677 10.135899 0.000000 46 H 8.490703 7.913993 4.778577 7.370030 4.288527 47 H 13.215810 11.090452 4.696741 11.287909 2.452413 48 H 10.533793 10.054113 6.327487 8.902183 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746817 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995558194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2173 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1657. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000643 -0.000002941 -0.000001985 2 9 0.000000434 -0.000002169 -0.000000371 3 9 -0.000000268 0.000001310 0.000000352 4 8 -0.000000278 0.000001436 0.000000597 5 7 0.000000120 -0.000000849 0.000002822 6 7 0.000000024 -0.000000260 -0.000001401 7 7 -0.000000258 0.000000374 0.000003687 8 7 -0.000000018 -0.000000954 0.000005215 9 7 -0.000000425 0.000002164 -0.000000604 10 6 -0.000000050 0.000000067 0.000000171 11 6 0.000000116 -0.000000379 -0.000001530 12 6 0.000000169 -0.000001256 0.000001346 13 6 -0.000000064 0.000000399 0.000000306 14 6 -0.000000123 0.000001047 -0.000002591 15 6 0.000000266 -0.000000969 -0.000001688 16 6 0.000000190 -0.000000686 -0.000000127 17 6 -0.000000372 0.000001867 0.000000556 18 6 0.000000360 -0.000001115 -0.000001543 19 6 0.000000029 -0.000000462 -0.000000066 20 6 -0.000000403 0.000002208 0.000000588 21 6 0.000000170 -0.000001682 0.000003820 22 6 0.000000536 -0.000002643 -0.000002011 23 6 -0.000000202 0.000001006 0.000000400 24 6 0.000000100 -0.000000460 -0.000001410 25 6 -0.000000144 0.000000267 0.000004908 26 6 0.000000239 -0.000001208 -0.000001720 27 6 -0.000000160 0.000000997 -0.000000848 28 6 0.000000169 -0.000000538 -0.000001504 29 6 -0.000000348 0.000001698 -0.000000744 30 6 -0.000000176 0.000000891 -0.000000944 31 6 -0.000000160 0.000001680 -0.000000878 32 1 0.000000290 -0.000001266 -0.000001870 33 1 0.000000212 -0.000001350 0.000001347 34 1 0.000000410 -0.000002285 0.000000983 35 1 -0.000000285 0.000001908 -0.000002305 36 1 -0.000000199 0.000001466 -0.000002605 37 1 0.000000012 0.000000650 -0.000003820 38 1 -0.000000351 0.000001476 0.000001702 39 1 -0.000000563 0.000002780 0.000000761 40 1 0.000000277 -0.000001366 -0.000000244 41 1 -0.000000653 0.000003339 0.000000870 42 1 0.000000427 -0.000002785 0.000003490 43 1 0.000000738 -0.000003569 -0.000002137 44 1 -0.000000432 0.000001188 0.000005858 45 1 0.000000526 -0.000002367 -0.000002118 46 1 -0.000000287 0.000001645 -0.000000659 47 1 0.000000283 -0.000001168 -0.000001762 48 1 -0.000000522 0.000002863 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000079 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.32D-11 DEPred=-2.60D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.68984096D-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: 0.41041 0.58959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 -0.00000 0.00000 0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.562252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742085 2.564960 2 9 0 -3.544093 -1.096308 1.742069 3 9 0 -7.012065 -1.095458 -1.396299 4 8 0 -0.865233 0.259263 -1.277711 5 7 0 -2.115869 2.041383 0.698006 6 7 0 1.541443 -1.027594 0.241456 7 7 0 -1.825208 2.732963 -0.428561 8 7 0 -3.466571 3.760631 0.715345 9 7 0 8.631463 0.989079 -1.646307 10 6 0 -1.554564 -0.222012 -0.147395 11 6 0 -0.891109 -1.573627 0.259089 12 6 0 -1.418862 0.803652 1.001171 13 6 0 -3.034123 -0.459187 -0.479891 14 6 0 -0.807397 -2.533724 -0.931441 15 6 0 0.474803 -1.398867 0.874060 16 6 0 -3.958745 -0.882445 0.470410 17 6 0 -3.520399 -0.262420 -1.771217 18 6 0 2.647327 -0.984039 1.066489 19 6 0 -5.295154 -1.103959 0.198070 20 6 0 -4.854918 -0.471513 -2.097404 21 6 0 -3.096826 2.668748 1.361322 22 6 0 2.403781 -1.338311 2.362192 23 6 0 -5.719128 -0.888643 -1.101622 24 6 0 3.943462 -0.568812 0.499214 25 6 0 -2.662897 3.751176 -0.373874 26 6 0 5.124089 -0.627917 1.248156 27 6 0 4.002219 -0.102774 -0.818191 28 6 0 6.330488 -0.227875 0.702084 29 6 0 5.204162 0.298906 -1.375139 30 6 0 6.375556 0.238897 -0.615454 31 6 0 7.623707 0.653831 -1.186132 32 1 0 -1.536249 -2.013693 1.023187 33 1 0 -0.361589 1.030405 1.145493 34 1 0 -1.833002 0.414644 1.929555 35 1 0 -0.149584 -2.126543 -1.698749 36 1 0 -1.795152 -2.698595 -1.365871 37 1 0 -0.410389 -3.497915 -0.606861 38 1 0 -1.056861 1.213258 -1.356951 39 1 0 -2.821394 0.056158 -2.533928 40 1 0 -5.975928 -1.431720 0.973060 41 1 0 -5.224421 -0.316801 -3.103696 42 1 0 -3.499198 2.303514 2.295326 43 1 0 3.089955 -1.379092 3.194275 44 1 0 -2.689078 4.508819 -1.144042 45 1 0 5.108153 -0.995878 2.267413 46 1 0 3.089259 -0.058969 -1.398338 47 1 0 7.239657 -0.278054 1.289790 48 1 0 5.240072 0.660322 -2.396334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623209 4.258278 6.295465 0.000000 5 N 5.099210 3.602082 6.180504 2.939983 0.000000 6 N 2.557090 5.302757 8.709153 3.123452 4.796143 7 N 5.967300 4.725412 6.518958 2.786001 1.353484 8 N 7.173816 4.964880 6.372690 4.795708 2.186438 9 N 9.345742 12.809140 15.783782 9.531826 11.050261 10 C 3.869022 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392051 3.842002 12 C 3.690737 2.945400 6.374826 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086969 6.386126 2.814964 5.029791 15 C 1.746878 4.122682 7.829418 3.029061 4.310209 16 C 5.222992 1.354544 3.585072 3.732190 3.463635 17 C 6.261880 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229181 9.969032 4.402176 5.654821 19 C 6.521440 2.334567 2.343047 4.864207 4.500107 20 C 7.398971 4.104898 2.352476 4.138057 4.650953 21 C 5.973855 3.810599 6.091209 4.213089 1.340094 22 C 1.716314 5.985008 10.141173 5.146609 5.883798 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608312 11.130764 5.192949 6.600616 25 C 7.102601 5.362072 6.591698 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560417 7.735943 27 C 4.972217 8.030495 11.074027 4.902480 6.657872 28 C 6.076777 9.967100 13.534387 7.478990 8.745884 29 C 6.288667 9.391249 12.295565 6.070306 7.804935 30 C 6.760815 10.283001 13.476595 7.271039 8.779432 31 C 8.190625 11.677204 14.741438 8.498597 10.016716 32 H 2.769235 2.321599 6.056536 3.303139 4.109178 33 H 3.306478 3.873906 7.430265 2.592341 2.073601 34 H 3.422985 2.290406 6.337540 3.353696 2.059856 35 H 4.374094 4.941993 6.946097 2.526162 5.194451 36 H 4.778495 3.909656 5.457761 3.101846 5.179753 37 H 3.805952 4.594049 7.069451 3.843606 5.940973 38 H 5.231920 4.596122 6.387189 0.976271 2.455634 39 H 6.478655 4.487161 4.492454 2.333645 3.858015 40 H 6.916776 2.572489 2.607779 5.834775 5.199823 41 H 8.356734 5.187732 2.591753 4.761155 5.447666 42 H 5.871825 3.444836 6.125467 4.887058 2.129260 43 H 2.452043 6.797018 11.099758 6.190830 6.710559 44 H 8.040153 6.362243 7.082357 4.626338 3.132084 45 H 4.433534 8.668762 12.662243 7.058656 7.992151 46 H 4.901232 7.412124 10.154362 3.969109 5.991618 47 H 6.775763 10.824202 14.525661 8.518803 9.656908 48 H 7.110882 9.867810 12.417636 6.219880 8.098897 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670801 12.634133 0.000000 10 C 3.222642 2.980634 4.501282 10.366707 0.000000 11 C 2.493145 4.460058 5.941000 10.043773 1.559572 12 C 3.562868 2.435466 3.608121 10.394833 1.545835 13 C 4.666822 3.413786 4.407093 11.812870 1.534895 14 C 3.026741 5.387654 7.028656 10.100161 2.552841 15 C 1.294509 4.904987 6.494617 8.864854 2.558650 16 C 5.506864 4.293170 4.675510 12.903349 2.568646 17 C 5.500781 3.694418 4.729781 12.216775 2.550087 18 C 1.380420 6.004569 7.746932 6.860199 4.439605 19 C 6.837161 5.211061 5.222597 14.203281 3.858651 20 C 6.833222 4.715173 5.267838 13.572740 3.841500 21 C 6.035775 2.196546 1.321441 12.223742 3.607117 22 C 2.310345 6.499840 7.948103 7.763300 4.817950 23 C 7.385056 5.360192 5.476416 14.483162 4.324182 24 C 2.458987 6.711188 8.584835 5.385873 5.546770 25 C 6.394665 1.319648 1.353654 11.696616 4.131091 26 C 3.742799 7.899343 9.661402 4.826413 6.834963 27 C 2.834354 6.492466 8.547541 4.827817 5.598394 28 C 4.877159 8.749874 10.577841 3.505768 7.930680 29 C 4.217641 7.498846 9.567407 3.506602 6.889055 30 C 5.070201 8.573670 10.537604 2.591244 7.957280 31 C 6.469863 9.704571 11.673135 1.157465 9.278293 32 H 3.325008 4.972104 6.096206 10.932758 2.140262 33 H 2.945195 2.741994 4.156931 9.416519 2.159467 34 H 4.039381 3.306868 3.916438 11.073472 2.190109 35 H 2.798509 5.294893 7.175588 9.317544 2.829824 36 H 4.063079 5.511921 6.989042 11.063087 2.770565 37 H 3.260640 6.391975 7.985923 10.147347 3.500255 38 H 3.785169 1.939529 4.073110 9.695235 1.941837 39 H 5.283145 3.548273 4.969622 11.525022 2.716206 40 H 7.563691 6.044634 5.772677 15.036529 4.718821 41 H 7.581041 5.292642 5.856668 13.993385 4.713444 42 H 6.381436 3.225869 2.149558 12.822525 4.015815 43 H 3.352698 7.361573 8.691944 7.729669 5.837563 44 H 7.104138 2.100440 2.149791 11.865727 4.966003 45 H 4.102065 8.321300 9.927698 5.627697 7.128952 46 H 2.454158 5.734748 7.876288 5.645876 4.812123 47 H 5.842128 9.705191 11.457063 3.487609 8.911058 48 H 4.846324 7.621427 9.751927 3.488862 7.211332 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907441 3.876692 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571354 3.638559 1.393810 3.636540 4.924494 18 C 3.676961 4.442297 5.911484 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741254 4.799343 2.435528 4.689840 6.172156 21 C 4.906918 2.534533 3.630148 6.128944 5.435021 22 C 3.915956 4.588352 6.198475 4.752756 2.437039 23 C 5.062658 5.077193 2.789307 5.182698 6.521383 24 C 4.943722 5.557890 7.046798 5.336508 3.586237 25 C 5.647424 3.482279 4.228026 6.576756 6.158364 26 C 6.168892 6.702283 8.340926 6.600399 4.727597 27 C 5.221934 5.789629 7.053480 5.390246 4.121436 28 C 7.359263 7.823421 9.441743 7.676897 5.974098 29 C 6.582508 7.054507 8.321389 6.660293 5.505285 30 C 7.540191 7.980311 9.436512 7.705977 6.302365 31 C 8.919211 9.304557 10.739037 9.017144 7.717823 32 H 1.092570 2.819875 2.630467 2.149936 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583523 34 H 2.762397 1.088455 2.830495 4.234387 3.119111 35 H 2.165341 4.181707 3.547711 1.089622 2.745672 36 H 2.173325 4.243845 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225800 2.420653 2.734205 3.779307 3.761197 39 H 3.766051 3.875922 2.128357 3.651251 4.959475 40 H 5.136660 5.075877 3.422148 5.617405 6.451574 41 H 5.627213 5.708557 3.420823 5.398475 7.033816 42 H 5.097118 2.872668 3.943430 6.407549 5.614295 43 H 4.949953 5.468409 7.200698 5.791723 3.496113 44 H 6.495969 4.465832 5.024066 7.292690 6.998831 45 H 6.352819 6.887931 8.610016 6.898650 4.855076 46 H 4.569965 5.179277 6.204799 4.639648 3.714095 47 H 8.297603 8.730598 10.426656 8.647370 6.869666 48 H 7.045082 7.476963 8.566700 6.994263 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761330 4.310912 6.813595 4.518752 4.991484 22 C 6.653449 7.303322 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908481 7.807558 1.474510 9.259001 9.174060 25 C 4.884924 4.335532 7.259159 5.552317 5.060298 26 C 9.119625 9.163917 2.508819 10.482839 10.526054 27 C 8.102180 7.584427 2.482817 9.406184 8.956630 28 C 10.312636 10.156692 3.777598 11.669494 11.532987 29 C 9.421280 8.751568 3.760971 10.708812 10.114361 30 C 10.451521 9.975822 4.268980 11.775846 11.350083 31 C 11.800740 11.197006 5.702743 13.111171 12.562360 32 H 2.730160 3.848702 4.308639 3.954466 4.809363 33 H 4.129682 4.489619 3.621851 5.458313 5.741267 34 H 2.886231 4.123281 4.772268 4.158208 5.112108 35 H 4.556614 3.852609 4.095677 5.578574 5.003820 36 H 3.369193 3.012595 5.347122 4.151962 3.854503 37 H 4.537844 4.636412 4.297593 5.499079 5.579844 38 H 4.018974 2.901425 4.941881 5.074516 4.220422 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833551 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808456 7.077982 4.385750 5.369808 43 H 7.572996 8.342652 2.208949 8.908591 9.588877 44 H 5.769250 4.883561 7.970895 6.332153 5.513934 45 H 9.243957 9.555125 2.738252 10.607670 10.889875 46 H 7.337894 6.623293 2.669538 8.598773 7.985538 47 H 11.244594 11.186994 4.651642 12.609340 12.561419 48 H 9.757898 8.831086 4.627893 10.992479 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059406 8.842051 0.000000 24 C 7.796838 2.536422 9.799522 0.000000 25 C 2.090657 7.685060 5.603399 7.941572 0.000000 26 C 8.858005 3.024205 11.097964 1.399388 9.079900 27 C 7.926415 3.767810 9.757178 1.398642 7.711946 28 C 9.884294 4.405457 12.201771 2.419770 9.893003 29 C 9.055980 4.948763 10.991058 2.419813 8.649354 30 C 9.976865 5.208546 12.156853 2.794630 9.699902 31 C 11.201751 6.618675 13.431962 4.228409 10.773464 32 H 4.947220 4.215793 4.824628 5.691174 6.037783 33 H 3.195665 3.839068 6.118456 4.637740 3.873898 34 H 2.645964 4.605469 5.097899 6.031633 4.138473 35 H 6.406644 4.861298 5.736618 4.900060 6.528370 36 H 6.159570 5.777531 4.329358 6.398923 6.583053 37 H 7.008453 4.625874 5.935976 5.362748 7.594563 38 H 3.697150 5.684942 5.120539 5.623553 3.160193 39 H 4.698346 7.295134 3.367642 7.440015 4.283002 40 H 5.025317 8.494582 2.159903 9.968121 6.297048 41 H 5.777244 9.439749 2.140102 9.853657 5.528270 42 H 1.080585 6.936319 5.163062 8.177376 3.149565 43 H 7.617150 1.079287 9.813013 2.940814 8.493918 44 H 3.135119 8.509984 6.189959 8.513121 1.080679 45 H 9.031731 2.727613 11.339838 2.159958 9.481568 46 H 7.302315 4.030903 8.852349 2.142500 6.975244 47 H 10.748565 5.065559 13.191732 3.402125 10.819568 48 H 9.362564 5.889198 11.143592 3.402376 8.723568 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518858 8.387846 33 H 5.731774 4.917618 6.823765 6.153556 7.008319 34 H 7.067698 6.470520 8.280222 7.775350 8.595834 35 H 6.224288 4.701966 7.166608 5.886436 7.024691 36 H 7.680934 6.375559 8.741106 7.614165 8.715070 37 H 6.504492 5.571602 7.605650 6.821238 7.746798 38 H 6.955620 5.255139 7.803167 6.327462 7.532596 39 H 8.826257 7.037805 9.711302 8.112415 9.396692 40 H 11.132482 10.224387 12.368126 11.554372 12.564771 41 H 11.230631 9.507903 12.165845 10.588784 11.876852 42 H 9.167930 8.470860 10.274682 9.656047 10.499812 43 H 2.913649 4.308259 4.247042 5.307079 5.284610 44 H 9.651645 8.133046 10.353600 8.948744 10.033904 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327258 3.265168 0.000000 34 H 9.959621 2.608905 1.777350 0.000000 35 H 8.271475 3.056879 4.254524 4.738788 0.000000 36 H 9.999298 2.498744 4.718845 4.533599 1.773681 37 H 9.061967 2.475385 4.855801 4.874971 1.772258 38 H 8.700252 4.038327 2.603663 3.470058 3.477678 39 H 10.548644 4.311490 4.531880 4.585642 3.549687 40 H 13.927013 4.477941 6.132911 4.635491 6.447296 41 H 13.026648 5.789060 6.596795 6.113129 5.568035 42 H 11.771195 4.910171 3.575964 2.545158 6.840903 43 H 6.623870 5.149573 4.681489 5.390038 5.915655 44 H 11.009825 6.969151 4.770591 5.190582 7.126343 45 H 4.580014 6.836090 5.939916 7.091075 6.682264 46 H 4.595034 5.574948 4.423365 5.960522 3.854246 47 H 2.673218 8.949863 7.714391 9.121528 8.182247 48 H 2.673265 8.047484 6.637778 8.294699 6.107506 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163257 4.707226 2.416140 0.000000 40 H 4.955245 6.143333 6.051618 4.946092 0.000000 41 H 4.522484 6.287176 4.770823 2.497653 4.292754 42 H 6.428781 7.184707 4.526898 5.369518 4.672745 43 H 6.811776 5.584841 6.680570 8.355615 9.334173 44 H 7.266025 8.341989 3.683774 4.666420 7.111645 45 H 7.984712 6.706411 7.484898 9.329383 11.167908 46 H 5.552130 4.969941 4.337117 6.019854 9.470247 47 H 9.723134 8.513988 8.835240 10.768346 13.269625 48 H 7.863749 7.240225 6.406045 8.085244 11.896558 41 42 43 44 45 41 H 0.000000 42 H 6.244348 0.000000 43 H 10.484357 7.601752 0.000000 44 H 5.792651 4.165204 9.321251 0.000000 45 H 11.664992 9.218094 2.253675 10.135903 0.000000 46 H 8.490700 7.914054 4.778579 7.370111 4.288527 47 H 13.215804 11.090474 4.696741 11.287935 2.452413 48 H 10.533790 10.054183 6.327489 8.902280 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993681835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000002950 -0.000002265 2 9 0.000000389 -0.000002115 -0.000000481 3 9 -0.000000182 0.000001314 0.000000410 4 8 -0.000000274 0.000001370 0.000000504 5 7 0.000000019 -0.000001102 0.000002970 6 7 0.000000308 -0.000000165 -0.000001394 7 7 -0.000000018 0.000000395 0.000003427 8 7 0.000000123 -0.000000944 0.000005011 9 7 -0.000000350 0.000002224 -0.000000683 10 6 0.000000058 0.000000194 0.000000212 11 6 0.000000106 -0.000000360 -0.000001366 12 6 0.000000168 -0.000001078 0.000001287 13 6 -0.000000171 0.000000431 -0.000000016 14 6 -0.000000042 0.000000852 -0.000002774 15 6 0.000000196 -0.000001086 -0.000001346 16 6 -0.000000066 -0.000000828 0.000000233 17 6 -0.000000419 0.000001892 0.000000542 18 6 -0.000000044 -0.000001228 -0.000001776 19 6 0.000000348 -0.000000432 0.000000177 20 6 -0.000000503 0.000002169 0.000000698 21 6 0.000000252 -0.000001754 0.000003900 22 6 0.000000688 -0.000002592 -0.000001781 23 6 -0.000000282 0.000001072 -0.000000003 24 6 0.000000219 -0.000000404 -0.000001374 25 6 -0.000000467 0.000000367 0.000005188 26 6 0.000000442 -0.000001261 -0.000001683 27 6 -0.000000199 0.000001139 -0.000001088 28 6 0.000000094 -0.000000659 -0.000001309 29 6 -0.000000331 0.000001716 -0.000000607 30 6 -0.000000118 0.000000999 -0.000001210 31 6 -0.000000396 0.000001540 -0.000000675 32 1 0.000000330 -0.000001191 -0.000001891 33 1 0.000000192 -0.000001346 0.000001375 34 1 0.000000378 -0.000002354 0.000000939 35 1 -0.000000290 0.000001951 -0.000002279 36 1 -0.000000163 0.000001494 -0.000002577 37 1 -0.000000047 0.000000690 -0.000003785 38 1 -0.000000304 0.000001530 0.000001754 39 1 -0.000000494 0.000002756 0.000000836 40 1 0.000000221 -0.000001377 -0.000000258 41 1 -0.000000693 0.000003322 0.000000860 42 1 0.000000364 -0.000002748 0.000003523 43 1 0.000000779 -0.000003554 -0.000002171 44 1 -0.000000370 0.000001149 0.000005810 45 1 0.000000521 -0.000002424 -0.000002172 46 1 -0.000000264 0.000001682 -0.000000592 47 1 0.000000313 -0.000001225 -0.000001790 48 1 -0.000000555 0.000002930 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005810 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -5.55D-11 DEPred=-2.56D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.03171975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19711354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 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1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 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-0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000009 0.000004 NO Predicted change in Energy=-3.171365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742102 2.564956 2 9 0 -3.544091 -1.096307 1.742071 3 9 0 -7.012070 -1.095453 -1.396289 4 8 0 -0.865234 0.259255 -1.277717 5 7 0 -2.115861 2.041382 0.698000 6 7 0 1.541440 -1.027595 0.241456 7 7 0 -1.825200 2.732958 -0.428570 8 7 0 -3.466551 3.760639 0.715340 9 7 0 8.631455 0.989100 -1.646300 10 6 0 -1.554564 -0.222016 -0.147399 11 6 0 -0.891111 -1.573632 0.259087 12 6 0 -1.418858 0.803649 1.001166 13 6 0 -3.034125 -0.459190 -0.479891 14 6 0 -0.807400 -2.533730 -0.931441 15 6 0 0.474801 -1.398874 0.874059 16 6 0 -3.958746 -0.882445 0.470412 17 6 0 -3.520403 -0.262423 -1.771217 18 6 0 2.647325 -0.984044 1.066489 19 6 0 -5.295155 -1.103955 0.198076 20 6 0 -4.854923 -0.471513 -2.097400 21 6 0 -3.096810 2.668755 1.361318 22 6 0 2.403780 -1.338324 2.362189 23 6 0 -5.719132 -0.888640 -1.101616 24 6 0 3.943459 -0.568811 0.499215 25 6 0 -2.662882 3.751176 -0.373882 26 6 0 5.124086 -0.627916 1.248157 27 6 0 4.002215 -0.102768 -0.818189 28 6 0 6.330484 -0.227869 0.702088 29 6 0 5.204157 0.298917 -1.375134 30 6 0 6.375550 0.238908 -0.615450 31 6 0 7.623700 0.653847 -1.186126 32 1 0 -1.536252 -2.013695 1.023186 33 1 0 -0.361584 1.030399 1.145487 34 1 0 -1.832999 0.414642 1.929550 35 1 0 -0.149582 -2.126554 -1.698747 36 1 0 -1.795154 -2.698596 -1.365875 37 1 0 -0.410398 -3.497924 -0.606858 38 1 0 -1.056858 1.213250 -1.356957 39 1 0 -2.821399 0.056154 -2.533928 40 1 0 -5.975929 -1.431715 0.973067 41 1 0 -5.224429 -0.316801 -3.103691 42 1 0 -3.499182 2.303526 2.295326 43 1 0 3.089956 -1.379110 3.194271 44 1 0 -2.689061 4.508817 -1.144052 45 1 0 5.108151 -0.995881 2.267413 46 1 0 3.089254 -0.058963 -1.398335 47 1 0 7.239653 -0.278048 1.289793 48 1 0 5.240066 0.660337 -2.396328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623215 4.258279 6.295466 0.000000 5 N 5.099218 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302753 8.709153 3.123451 4.796134 7 N 5.967308 4.725414 6.518960 2.785999 1.353484 8 N 7.173824 4.964888 6.372701 4.795709 2.186438 9 N 9.345742 12.809133 15.783781 9.531822 11.050241 10 C 3.869027 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076586 6.358857 2.392052 3.842002 12 C 3.690745 2.945401 6.374825 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912644 14 C 3.907783 4.086971 6.386130 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029063 4.310207 16 C 5.222993 1.354544 3.585071 3.732191 3.463638 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229177 9.969032 4.402177 5.654814 19 C 6.521439 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352475 4.138058 4.650953 21 C 5.973862 3.810607 6.091217 4.213091 1.340094 22 C 1.716314 5.985005 10.141173 5.146613 5.883799 23 C 7.483051 3.586152 1.342122 4.990892 4.980684 24 C 3.981810 7.608308 11.130764 5.192948 6.600604 25 C 7.102608 5.362077 6.591704 4.030133 2.090827 26 C 4.703768 8.694862 12.429721 6.560417 7.735933 27 C 4.972217 8.030490 11.074028 4.902477 6.657856 28 C 6.076777 9.967094 13.534387 7.478988 8.745871 29 C 6.288667 9.391244 12.295565 6.070302 7.804917 30 C 6.760815 10.282995 13.476595 7.271036 8.779415 31 C 8.190625 11.677197 14.741438 8.498594 10.016698 32 H 2.769235 2.321597 6.056535 3.303139 4.109178 33 H 3.306486 3.873905 7.430265 2.592343 2.073600 34 H 3.422994 2.290404 6.337536 3.353696 2.059856 35 H 4.374087 4.941996 6.946106 2.526164 5.194452 36 H 4.778493 3.909659 5.457765 3.101839 5.179752 37 H 3.805946 4.594046 7.069451 3.843607 5.940973 38 H 5.231926 4.596124 6.387191 0.976271 2.455634 39 H 6.478658 4.487161 4.492454 2.333644 3.858014 40 H 6.916775 2.572489 2.607778 5.834776 5.199826 41 H 8.356737 5.187733 2.591753 4.761155 5.447667 42 H 5.871833 3.444847 6.125477 4.887061 2.129260 43 H 2.452044 6.797017 11.099758 6.190835 6.710563 44 H 8.040161 6.362247 7.082363 4.626337 3.132084 45 H 4.433534 8.668757 12.662242 7.058657 7.992144 46 H 4.901231 7.412118 10.154362 3.969104 5.991602 47 H 6.775762 10.824197 14.525660 8.518803 9.656895 48 H 7.110882 9.867804 12.417637 6.219875 8.098877 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944907 2.249154 0.000000 9 N 7.609139 10.670779 12.634102 0.000000 10 C 3.222639 2.980633 4.501284 10.366701 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562861 2.435465 3.608121 10.394819 1.545835 13 C 4.666821 3.413787 4.407099 11.812867 1.534896 14 C 3.026744 5.387653 7.028660 10.100166 2.552841 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506862 4.293172 4.675519 12.903345 2.568647 17 C 5.500781 3.694417 4.729787 12.216775 2.550087 18 C 1.380419 6.004563 7.746922 6.860199 4.439603 19 C 6.837159 5.211063 5.222608 14.203277 3.858652 20 C 6.833223 4.715173 5.267846 13.572741 3.841501 21 C 6.035765 2.196547 1.321441 12.223716 3.607119 22 C 2.310345 6.499842 7.948102 7.763300 4.817952 23 C 7.385057 5.360193 5.476426 14.483161 4.324182 24 C 2.458987 6.711176 8.584818 5.385873 5.546767 25 C 6.394655 1.319648 1.353653 11.696588 4.131092 26 C 3.742799 7.899333 9.661385 4.826413 6.834961 27 C 2.834354 6.492449 8.547519 4.827817 5.598389 28 C 4.877159 8.749860 10.577820 3.505768 7.930677 29 C 4.217641 7.498826 9.567381 3.506602 6.889050 30 C 5.070201 8.573652 10.537578 2.591244 7.957275 31 C 6.469863 9.704551 11.673106 1.157465 9.278288 32 H 3.325009 4.972103 6.096209 10.932758 2.140261 33 H 2.945184 2.741994 4.156929 9.416503 2.159467 34 H 4.039375 3.306868 3.916439 11.073460 2.190108 35 H 2.798509 5.294893 7.175593 9.317546 2.829826 36 H 4.063080 5.511917 6.989045 11.063089 2.770563 37 H 3.260649 6.391974 7.985926 10.147361 3.500255 38 H 3.785163 1.939527 4.073110 9.695224 1.941837 39 H 5.283146 3.548271 4.969625 11.525022 2.716205 40 H 7.563689 6.044637 5.772689 15.036525 4.718822 41 H 7.581043 5.292642 5.856675 13.993387 4.713444 42 H 6.381428 3.225870 2.149558 12.822499 4.015819 43 H 3.352698 7.361578 8.691945 7.729668 5.837566 44 H 7.104128 2.100440 2.149791 11.865697 4.966003 45 H 4.102065 8.321292 9.927685 5.627697 7.128951 46 H 2.454158 5.734730 7.876267 5.645876 4.812117 47 H 5.842129 9.705179 11.457042 3.487609 8.911056 48 H 4.846324 7.621404 9.751899 3.488861 7.211326 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823992 4.481737 17 C 3.571356 3.638558 1.393810 3.636544 4.924496 18 C 3.676961 4.442292 5.911483 4.281166 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741256 4.799343 2.435528 4.689845 6.172158 21 C 4.906920 2.534533 3.630154 6.128948 5.435019 22 C 3.915957 4.588354 6.198476 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182702 6.521383 24 C 4.943723 5.557881 7.046797 5.336511 3.586238 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168892 6.702276 8.340925 6.600402 4.727597 27 C 5.221934 5.789617 7.053478 5.390250 4.121436 28 C 7.359263 7.823412 9.441741 7.676900 5.974098 29 C 6.582508 7.054494 8.321387 6.660298 5.505286 30 C 7.540191 7.980300 9.436509 7.705982 6.302365 31 C 8.919211 9.304545 10.739034 9.017149 7.717822 32 H 1.092570 2.819875 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119110 35 H 2.165341 4.181707 3.547718 1.089622 2.745670 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734207 3.779307 3.761197 39 H 3.766052 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075877 3.422148 5.617408 6.451573 41 H 5.627215 5.708557 3.420823 5.398480 7.033818 42 H 5.097122 2.872669 3.943438 6.407555 5.614295 43 H 4.949953 5.468414 7.200700 5.791721 3.496113 44 H 6.495969 4.465831 5.024069 7.292690 6.998829 45 H 6.352819 6.887926 8.610016 6.898651 4.855076 46 H 4.569965 5.179265 6.204796 4.639653 3.714095 47 H 8.297603 8.730590 10.426654 8.647373 6.869666 48 H 7.045082 7.476949 8.566698 6.994270 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827458 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761338 4.310917 6.813586 4.518760 4.991491 22 C 6.653449 7.303325 1.365162 8.000745 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908479 7.807559 1.474511 9.258998 9.174062 25 C 4.884930 4.335535 7.259151 5.552323 5.060303 26 C 9.119622 9.163918 2.508820 10.482837 10.526055 27 C 8.102177 7.584427 2.482817 9.406181 8.956631 28 C 10.312632 10.156693 3.777598 11.669491 11.532989 29 C 9.421276 8.751568 3.760971 10.708809 10.114362 30 C 10.451517 9.975822 4.268980 11.775843 11.350084 31 C 11.800736 11.197006 5.702742 13.111167 12.562361 32 H 2.730158 3.848701 4.308639 3.954464 4.809362 33 H 4.129681 4.489620 3.621844 5.458313 5.741268 34 H 2.886229 4.123278 4.772264 4.158204 5.112106 35 H 4.556620 3.852619 4.095674 5.578581 5.003831 36 H 3.369197 3.012595 5.347122 4.151967 3.854506 37 H 4.537842 4.636413 4.297599 5.499077 5.579846 38 H 4.018976 2.901427 4.941878 5.074518 4.220425 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700259 4.808462 7.077973 4.385761 5.369816 43 H 7.572996 8.342656 2.208949 8.908590 9.588880 44 H 5.769255 4.883564 7.970886 6.332160 5.513939 45 H 9.243954 9.555126 2.738252 10.607667 10.889876 46 H 7.337891 6.623293 2.669538 8.598771 7.985540 47 H 11.244591 11.186995 4.651642 12.609337 12.561421 48 H 9.757895 8.831086 4.627893 10.992476 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059414 8.842051 0.000000 24 C 7.796823 2.536422 9.799521 0.000000 25 C 2.090657 7.685061 5.603405 7.941557 0.000000 26 C 8.857990 3.024204 11.097964 1.399388 9.079886 27 C 7.926396 3.767810 9.757177 1.398642 7.711926 28 C 9.884275 4.405456 12.201771 2.419770 9.892984 29 C 9.055957 4.948763 10.991058 2.419813 8.649330 30 C 9.976843 5.208546 12.156853 2.794630 9.699879 31 C 11.201727 6.618674 13.431962 4.228409 10.773438 32 H 4.947223 4.215793 4.824627 5.691175 6.037784 33 H 3.195662 3.839069 6.118456 4.637730 3.873898 34 H 2.645965 4.605472 5.097895 6.031626 4.138473 35 H 6.406648 4.861292 5.736627 4.900059 6.528373 36 H 6.159574 5.777530 4.329362 6.398924 6.583051 37 H 7.008456 4.625874 5.935975 5.362758 7.594564 38 H 3.697151 5.684945 5.120542 5.623547 3.160193 39 H 4.698349 7.295137 3.367642 7.440016 4.283003 40 H 5.025327 8.494581 2.159903 9.968119 6.297055 41 H 5.777249 9.439753 2.140102 9.853660 5.528274 42 H 1.080585 6.936318 5.163072 8.177361 3.149564 43 H 7.617152 1.079287 9.813014 2.940813 8.493921 44 H 3.135119 8.509984 6.189965 8.513105 1.080679 45 H 9.031719 2.727612 11.339837 2.159959 9.481558 46 H 7.302296 4.030903 8.852349 2.142500 6.975223 47 H 10.748546 5.065559 13.191732 3.402125 10.819551 48 H 9.362540 5.889198 11.143592 3.402376 8.723541 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141410 8.073278 7.518858 8.387846 33 H 5.731765 4.917604 6.823754 6.153541 7.008305 34 H 7.067691 6.470510 8.280214 7.775339 8.595824 35 H 6.224285 4.701968 7.166607 5.886438 7.024692 36 H 7.680936 6.375561 8.741107 7.614167 8.715072 37 H 6.504502 5.571615 7.605662 6.821252 7.746811 38 H 6.955615 5.255130 7.803160 6.327451 7.532587 39 H 8.826259 7.037806 9.711304 8.112415 9.396693 40 H 11.132479 10.224384 12.368123 11.554369 12.564768 41 H 11.230634 9.507906 12.165848 10.588788 11.876855 42 H 9.167915 8.470842 10.274663 9.656026 10.499790 43 H 2.913647 4.308259 4.247041 5.307079 5.284609 44 H 9.651630 8.133024 10.353580 8.948718 10.033879 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327243 3.265166 0.000000 34 H 9.959609 2.608904 1.777350 0.000000 35 H 8.271477 3.056879 4.254522 4.738787 0.000000 36 H 9.999301 2.498746 4.718842 4.533598 1.773681 37 H 9.061981 2.475384 4.855801 4.874970 1.772259 38 H 8.700242 4.038326 2.603664 3.470057 3.477680 39 H 10.548645 4.311489 4.531880 4.585638 3.549696 40 H 13.927009 4.477940 6.132911 4.635489 6.447302 41 H 13.026651 5.789060 6.596796 6.113126 5.568047 42 H 11.771170 4.910177 3.575962 2.545160 6.840909 43 H 6.623868 5.149573 4.681493 5.390042 5.915649 44 H 11.009797 6.969151 4.770591 5.190581 7.126345 45 H 4.580014 6.836090 5.939909 7.091071 6.682260 46 H 4.595033 5.574949 4.423350 5.960512 3.854249 47 H 2.673218 8.949864 7.714381 9.121520 8.182245 48 H 2.673265 8.047485 6.637762 8.294687 6.107510 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814116 0.000000 39 H 3.163254 4.707227 2.416141 0.000000 40 H 4.955251 6.143331 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770826 2.497655 4.292754 42 H 6.428789 7.184711 4.526899 5.369522 4.672758 43 H 6.811775 5.584840 6.680574 8.355618 9.334172 44 H 7.266023 8.341989 3.683772 4.666420 7.111653 45 H 7.984713 6.706418 7.484894 9.329384 11.167905 46 H 5.552132 4.969955 4.337106 6.019854 9.470245 47 H 9.723136 8.513999 8.835234 10.768347 13.269622 48 H 7.863752 7.240241 6.406032 8.085245 11.896556 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484361 7.601753 0.000000 44 H 5.792656 4.165204 9.321254 0.000000 45 H 11.664995 9.218082 2.253673 10.135892 0.000000 46 H 8.490704 7.914037 4.778579 7.370089 4.288527 47 H 13.215807 11.090456 4.696740 11.287917 2.452413 48 H 10.533794 10.054160 6.327489 8.902250 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993710873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3140 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 724. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000002855 -0.000002004 2 9 0.000000389 -0.000002147 -0.000000463 3 9 -0.000000273 0.000001291 0.000000346 4 8 -0.000000297 0.000001386 0.000000580 5 7 0.000000219 -0.000000930 0.000002814 6 7 -0.000000010 -0.000000392 -0.000001348 7 7 -0.000000212 0.000000496 0.000003800 8 7 -0.000000052 -0.000000970 0.000004963 9 7 -0.000000432 0.000002116 -0.000000606 10 6 0.000000031 0.000000103 0.000000219 11 6 0.000000199 -0.000000382 -0.000001505 12 6 0.000000204 -0.000001197 0.000001339 13 6 -0.000000059 0.000000426 0.000000263 14 6 -0.000000109 0.000001043 -0.000002588 15 6 0.000000367 -0.000000935 -0.000001714 16 6 0.000000240 -0.000000731 0.000000146 17 6 -0.000000446 0.000001893 0.000000441 18 6 0.000000275 -0.000001128 -0.000001648 19 6 -0.000000036 -0.000000475 -0.000000126 20 6 -0.000000396 0.000002197 0.000000607 21 6 0.000000148 -0.000001694 0.000003785 22 6 0.000000548 -0.000002603 -0.000001968 23 6 -0.000000163 0.000001012 0.000000375 24 6 0.000000112 -0.000000451 -0.000001405 25 6 -0.000000217 0.000000298 0.000005009 26 6 0.000000271 -0.000001236 -0.000001732 27 6 -0.000000174 0.000001049 -0.000000819 28 6 0.000000159 -0.000000592 -0.000001555 29 6 -0.000000339 0.000001733 -0.000000722 30 6 -0.000000170 0.000000877 -0.000000935 31 6 -0.000000144 0.000001717 -0.000000886 32 1 0.000000267 -0.000001271 -0.000001865 33 1 0.000000211 -0.000001357 0.000001360 34 1 0.000000392 -0.000002315 0.000000985 35 1 -0.000000289 0.000001917 -0.000002311 36 1 -0.000000221 0.000001453 -0.000002611 37 1 0.000000023 0.000000659 -0.000003826 38 1 -0.000000350 0.000001485 0.000001726 39 1 -0.000000551 0.000002789 0.000000773 40 1 0.000000281 -0.000001374 -0.000000238 41 1 -0.000000637 0.000003330 0.000000892 42 1 0.000000371 -0.000002838 0.000003529 43 1 0.000000743 -0.000003543 -0.000002114 44 1 -0.000000425 0.000001181 0.000005860 45 1 0.000000524 -0.000002405 -0.000002129 46 1 -0.000000307 0.000001692 -0.000000641 47 1 0.000000292 -0.000001217 -0.000001782 48 1 -0.000000526 0.000002894 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000069 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= 6.78D-11 DEPred=-3.17D-12 R=-2.14D+01 Trust test=-2.14D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.14892225D-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= 1.19711353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 -0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 -0.00001 -0.00001 -2.81384 D6 -0.73248 0.00000 0.00000 -0.00001 -0.00001 -0.73249 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38824 D8 3.11539 -0.00000 0.00000 -0.00001 -0.00001 3.11538 D9 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00001 -0.00001 -0.97966 D11 1.10999 -0.00000 0.00000 -0.00001 -0.00001 1.10998 D12 -3.11383 -0.00000 0.00000 -0.00001 -0.00001 -3.11384 D13 2.12969 -0.00000 0.00000 -0.00002 -0.00002 2.12967 D14 -2.06386 -0.00000 0.00000 -0.00002 -0.00002 -2.06388 D15 -0.00449 -0.00000 0.00000 -0.00002 -0.00002 -0.00451 D16 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00001 0.00001 -3.11644 D19 0.03061 -0.00000 0.00000 0.00001 0.00001 0.03062 D20 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D21 -3.11997 0.00000 0.00000 -0.00000 -0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D24 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00664 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 0.00000 -0.00001 -0.00001 -0.91216 D31 1.25637 -0.00000 0.00000 -0.00001 -0.00001 1.25635 D32 -2.97869 -0.00000 0.00000 -0.00001 -0.00001 -2.97871 D33 -2.98154 -0.00000 0.00000 -0.00001 -0.00001 -2.98155 D34 -0.81302 -0.00000 0.00000 -0.00001 -0.00001 -0.81303 D35 1.23510 -0.00000 0.00000 -0.00001 -0.00001 1.23509 D36 1.18126 -0.00000 0.00000 -0.00001 -0.00001 1.18125 D37 -2.93341 -0.00000 0.00000 -0.00001 -0.00001 -2.93342 D38 -0.88528 -0.00000 0.00000 -0.00001 -0.00001 -0.88530 D39 1.16857 0.00000 0.00000 0.00001 0.00001 1.16857 D40 -0.91750 -0.00000 0.00000 0.00001 0.00001 -0.91750 D41 -3.01943 -0.00000 0.00000 0.00001 0.00001 -3.01942 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00001 0.00001 1.13275 D44 -0.96918 0.00000 0.00000 0.00001 0.00001 -0.96917 D45 -0.95383 0.00000 0.00000 0.00001 0.00001 -0.95382 D46 -3.03990 -0.00000 0.00000 0.00001 0.00001 -3.03989 D47 1.14136 -0.00000 0.00000 0.00001 0.00001 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 0.00000 0.00000 0.05214 D50 1.13064 -0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12535 0.00000 0.00000 -0.00001 -0.00001 1.12534 D55 -0.97769 0.00000 0.00000 -0.00001 -0.00001 -0.97770 D56 -3.06678 0.00000 0.00000 -0.00001 -0.00001 -3.06679 D57 -1.07383 -0.00000 0.00000 -0.00001 -0.00001 -1.07384 D58 3.10631 -0.00000 0.00000 -0.00001 -0.00001 3.10630 D59 1.01722 -0.00000 0.00000 -0.00001 -0.00001 1.01721 D60 -3.11874 -0.00000 0.00000 -0.00001 -0.00001 -3.11875 D61 1.06141 -0.00000 0.00000 -0.00001 -0.00001 1.06140 D62 -1.02768 -0.00000 0.00000 -0.00001 -0.00001 -1.02769 D63 1.94440 -0.00000 0.00000 -0.00003 -0.00003 1.94438 D64 -1.22739 -0.00000 0.00000 -0.00003 -0.00003 -1.22742 D65 -2.15641 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0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03203 0.00000 0.00000 -0.00001 -0.00001 -3.03204 D90 0.11024 -0.00000 0.00000 -0.00001 -0.00001 0.11024 D91 0.11477 -0.00000 0.00000 -0.00001 -0.00001 0.11476 D92 -3.02614 -0.00000 0.00000 -0.00001 -0.00001 -3.02615 D93 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.317829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742039 2.564972 2 9 0 -3.544102 -1.096322 1.742057 3 9 0 -7.012048 -1.095475 -1.396340 4 8 0 -0.865226 0.259293 -1.277688 5 7 0 -2.115896 2.041386 0.698033 6 7 0 1.541450 -1.027588 0.241457 7 7 0 -1.825232 2.732979 -0.428524 8 7 0 -3.466629 3.760610 0.715366 9 7 0 8.631483 0.989009 -1.646340 10 6 0 -1.554564 -0.221997 -0.147382 11 6 0 -0.891103 -1.573611 0.259096 12 6 0 -1.418879 0.803659 1.001193 13 6 0 -3.034119 -0.459180 -0.479892 14 6 0 -0.807389 -2.533703 -0.931437 15 6 0 0.474809 -1.398846 0.874066 16 6 0 -3.958745 -0.882453 0.470396 17 6 0 -3.520385 -0.262407 -1.771222 18 6 0 2.647335 -0.984023 1.066490 19 6 0 -5.295150 -1.103974 0.198044 20 6 0 -4.854899 -0.471507 -2.097422 21 6 0 -3.096874 2.668728 1.361340 22 6 0 2.403786 -1.338275 2.362198 23 6 0 -5.719115 -0.888652 -1.101650 24 6 0 3.943472 -0.568813 0.499208 25 6 0 -2.662939 3.751177 -0.373841 26 6 0 5.124096 -0.627897 1.248156 27 6 0 4.002234 -0.102812 -0.818210 28 6 0 6.330497 -0.227873 0.702078 29 6 0 5.204180 0.298851 -1.375164 30 6 0 6.375571 0.238861 -0.615474 31 6 0 7.623725 0.653777 -1.186160 32 1 0 -1.536241 -2.013682 1.023194 33 1 0 -0.361609 1.030422 1.145522 34 1 0 -1.833020 0.414641 1.929572 35 1 0 -0.149583 -2.126515 -1.698747 36 1 0 -1.795145 -2.698582 -1.365863 37 1 0 -0.410370 -3.497892 -0.606862 38 1 0 -1.056865 1.213285 -1.356925 39 1 0 -2.821377 0.056184 -2.533924 40 1 0 -5.975928 -1.431747 0.973026 41 1 0 -5.224395 -0.316789 -3.103715 42 1 0 -3.499253 2.303478 2.295336 43 1 0 3.089959 -1.379047 3.194282 44 1 0 -2.689122 4.508827 -1.144003 45 1 0 5.108156 -0.995828 2.267425 46 1 0 3.089276 -0.059022 -1.398361 47 1 0 7.239665 -0.278037 1.289789 48 1 0 5.240094 0.660238 -2.396370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736622 4.677199 0.000000 4 O 4.623192 4.258278 6.295466 0.000000 5 N 5.099190 3.602078 6.180501 2.939983 0.000000 6 N 2.557091 5.302770 8.709151 3.123452 4.796169 7 N 5.967277 4.725409 6.518956 2.786003 1.353484 8 N 7.173799 4.964865 6.372665 4.795705 2.186438 9 N 9.345743 12.809166 15.783778 9.531835 11.050328 10 C 3.869011 2.879703 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358856 2.392051 3.842002 12 C 3.690718 2.945400 6.374827 2.407523 1.452483 13 C 5.022095 2.367085 4.131424 2.420078 2.912640 14 C 3.907797 4.086959 6.386112 2.814971 5.029791 15 C 1.746879 4.122690 7.829419 3.029053 4.310213 16 C 5.222997 1.354544 3.585072 3.732190 3.463631 17 C 6.261877 3.610971 3.609189 2.750567 3.657495 18 C 2.535245 6.229197 9.969034 4.402169 5.654841 19 C 6.521448 2.334568 2.343047 4.864207 4.500104 20 C 7.398971 4.104897 2.352476 4.138058 4.650950 21 C 5.973838 3.810585 6.091191 4.213086 1.340094 22 C 1.716314 5.985022 10.141178 5.146594 5.883798 23 C 7.483056 3.586151 1.342122 4.990893 4.980679 24 C 3.981810 7.608331 11.130763 5.192947 6.600652 25 C 7.102579 5.362063 6.591683 4.030132 2.090827 26 C 4.703768 8.694885 12.429722 6.560409 7.735967 27 C 4.972218 8.030518 11.074025 4.902490 6.657935 28 C 6.076778 9.967120 13.534386 7.478987 8.745920 29 C 6.288668 9.391273 12.295561 6.070318 7.805004 30 C 6.760816 10.283024 13.476592 7.271044 8.779488 31 C 8.190626 11.677228 14.741435 8.498605 10.016779 32 H 2.769238 2.321599 6.056543 3.303139 4.109173 33 H 3.306454 3.873907 7.430265 2.592338 2.073600 34 H 3.422970 2.290409 6.337545 3.353696 2.059856 35 H 4.374105 4.941983 6.946073 2.526166 5.194452 36 H 4.778502 3.909637 5.457743 3.101861 5.179753 37 H 3.805969 4.594044 7.069444 3.843610 5.940973 38 H 5.231902 4.596120 6.387185 0.976271 2.455636 39 H 6.478648 4.487162 4.492453 2.333647 3.858014 40 H 6.916787 2.572488 2.607780 5.834775 5.199819 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871812 3.444817 6.125445 4.887053 2.129260 43 H 2.452043 6.797033 11.099765 6.190813 6.710555 44 H 8.040131 6.362234 7.082341 4.626339 3.132084 45 H 4.433534 8.668776 12.662245 7.058643 7.992158 46 H 4.901233 7.412147 10.154358 3.969128 5.991694 47 H 6.775763 10.824221 14.525660 8.518797 9.656936 48 H 7.110883 9.867836 12.417631 6.219898 8.098980 6 7 8 9 10 6 N 0.000000 7 N 5.091688 0.000000 8 N 6.944947 2.249154 0.000000 9 N 7.609140 10.670867 12.634229 0.000000 10 C 3.222650 2.980635 4.501276 10.366724 0.000000 11 C 2.493144 4.460060 5.940995 10.043772 1.559572 12 C 3.562894 2.435466 3.608121 10.394882 1.545835 13 C 4.666826 3.413785 4.407078 11.812880 1.534895 14 C 3.026732 5.387659 7.028648 10.100144 2.552841 15 C 1.294508 4.904989 6.494622 8.864854 2.558649 16 C 5.506871 4.293168 4.675492 12.903364 2.568646 17 C 5.500778 3.694418 4.729765 12.216773 2.550087 18 C 1.380420 6.004584 7.746960 6.860200 4.439609 19 C 6.837165 5.211059 5.222575 14.203290 3.858651 20 C 6.833218 4.715171 5.267816 13.572734 3.841500 21 C 6.035805 2.196546 1.321441 12.223828 3.607111 22 C 2.310345 6.499833 7.948110 7.763301 4.817946 23 C 7.385056 5.360190 5.476393 14.483162 4.324181 24 C 2.458987 6.711219 8.584883 5.385874 5.546779 25 C 6.394691 1.319648 1.353654 11.696700 4.131088 26 C 3.742799 7.899361 9.661439 4.826413 6.834967 27 C 2.834354 6.492529 8.547620 4.827818 5.598412 28 C 4.877160 8.749904 10.577895 3.505768 7.930688 29 C 4.217641 7.498916 9.567498 3.506603 6.889075 30 C 5.070202 8.573724 10.537682 2.591245 7.957295 31 C 6.469864 9.704632 11.673224 1.157465 9.278309 32 H 3.325008 4.972102 6.096196 10.932757 2.140261 33 H 2.945228 2.741991 4.156935 9.416576 2.159466 34 H 4.039407 3.306868 3.916438 11.073521 2.190111 35 H 2.798504 5.294899 7.175582 9.317530 2.829822 36 H 4.063073 5.511929 6.989030 11.063072 2.770568 37 H 3.260621 6.391979 7.985916 10.147311 3.500256 38 H 3.785179 1.939532 4.073109 9.695265 1.941837 39 H 5.283139 3.548274 4.969609 11.525016 2.716207 40 H 7.563697 6.044631 5.772654 15.036542 4.718821 41 H 7.581034 5.292641 5.856647 13.993371 4.713444 42 H 6.381466 3.225869 2.149558 12.822613 4.015808 43 H 3.352698 7.361561 8.691947 7.729670 5.837558 44 H 7.104163 2.100440 2.149790 11.865815 4.966001 45 H 4.102066 8.321299 9.927715 5.627697 7.128951 46 H 2.454157 5.734827 7.876378 5.645877 4.812147 47 H 5.842129 9.705213 11.457109 3.487609 8.911064 48 H 4.846323 7.621515 9.752037 3.488862 7.211356 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904736 3.076664 0.000000 15 C 1.508127 2.907446 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823979 4.481743 17 C 3.571354 3.638559 1.393810 3.636534 4.924492 18 C 3.676961 4.442315 5.911487 4.281161 2.220129 19 C 4.429437 4.394268 2.446961 4.843537 5.816905 20 C 4.741254 4.799344 2.435528 4.689831 6.172154 21 C 4.906914 2.534532 3.630135 6.128936 5.435027 22 C 3.915956 4.588352 6.198475 4.752759 2.437039 23 C 5.062658 5.077194 2.789307 5.182685 6.521384 24 C 4.943722 5.557920 7.046803 5.336499 3.586237 25 C 5.647422 3.482279 4.228017 6.576754 6.158366 26 C 6.168893 6.702303 8.340928 6.600397 4.727597 27 C 5.221933 5.789679 7.053490 5.390225 4.121435 28 C 7.359263 7.823449 9.441747 7.676890 5.974098 29 C 6.582507 7.054560 8.321400 6.660271 5.505285 30 C 7.540191 7.980354 9.436520 7.705962 6.302365 31 C 8.919210 9.304604 10.739046 9.017128 7.717823 32 H 1.092570 2.819870 2.630472 2.149936 2.108218 33 H 2.801267 1.090904 3.464563 4.149152 2.583530 34 H 2.762398 1.088455 2.830499 4.234386 3.119119 35 H 2.165342 4.181711 3.547698 1.089622 2.745675 36 H 2.173325 4.243845 2.708306 1.091592 3.443731 37 H 2.164219 4.701731 4.016708 1.092077 2.717109 38 H 3.225800 2.420655 2.734202 3.779312 3.761193 39 H 3.766052 3.875923 2.128357 3.651250 4.959471 40 H 5.136659 5.075877 3.422148 5.617391 6.451580 41 H 5.627212 5.708558 3.420823 5.398467 7.033812 42 H 5.097111 2.872668 3.943415 6.407536 5.614302 43 H 4.949953 5.468406 7.200697 5.791728 3.496113 44 H 6.495968 4.465832 5.024058 7.292690 6.998833 45 H 6.352820 6.887937 8.610016 6.898655 4.855078 46 H 4.569963 5.179338 6.204811 4.639619 3.714094 47 H 8.297603 8.730620 10.426659 8.647366 6.869666 48 H 7.045080 7.477026 8.566713 6.994236 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633698 6.827453 0.000000 19 C 1.381747 2.781373 7.990723 0.000000 20 C 2.750574 1.389625 8.158219 2.421363 0.000000 21 C 3.761314 4.310899 6.813623 4.518734 4.991469 22 C 6.653457 7.303318 1.365162 8.000755 8.563177 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908492 7.807554 1.474510 9.259008 9.174055 25 C 4.884913 4.335521 7.259179 5.552304 5.060285 26 C 9.119634 9.163912 2.508819 10.482847 10.526049 27 C 8.102194 7.584425 2.482817 9.406192 8.956625 28 C 10.312646 10.156687 3.777598 11.669502 11.532981 29 C 9.421294 8.751566 3.760971 10.708821 10.114355 30 C 10.451534 9.975819 4.268980 11.775854 11.350077 31 C 11.800754 11.197003 5.702743 13.111180 12.562354 32 H 2.730164 3.848708 4.308640 3.954471 4.809370 33 H 4.129682 4.489618 3.621875 5.458314 5.741266 34 H 2.886236 4.123284 4.772290 4.158212 5.112113 35 H 4.556599 3.852592 4.095677 5.578555 5.003798 36 H 3.369175 3.012594 5.347119 4.151941 3.854496 37 H 4.537838 4.636410 4.297581 5.499072 5.579840 38 H 4.018971 2.901420 4.941883 5.074513 4.220418 39 H 3.346728 1.082510 6.629617 3.863828 2.145741 40 H 2.150206 3.863669 8.635384 1.082354 3.406818 41 H 3.833551 2.163826 8.933082 3.395037 1.083093 42 H 3.700229 4.808441 7.078013 4.385728 5.369789 43 H 7.573004 8.342648 2.208949 8.908601 9.588876 44 H 5.769239 4.883551 7.970913 6.332141 5.513921 45 H 9.243964 9.555119 2.738252 10.607677 10.889870 46 H 7.337909 6.623294 2.669538 8.598782 7.985534 47 H 11.244604 11.186988 4.651642 12.609348 12.561413 48 H 9.757914 8.831086 4.627893 10.992488 10.162633 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059389 8.842054 0.000000 24 C 7.796885 2.536422 9.799522 0.000000 25 C 2.090657 7.685059 5.603386 7.941611 0.000000 26 C 8.858041 3.024204 11.097965 1.399388 9.079927 27 C 7.926488 3.767810 9.757178 1.398642 7.712018 28 C 9.884344 4.405457 12.201772 2.419770 9.893045 29 C 9.056063 4.948764 10.991058 2.419813 8.649437 30 C 9.976936 5.208547 12.156854 2.794630 9.699970 31 C 11.201831 6.618676 13.431963 4.228410 10.773542 32 H 4.947209 4.215794 4.824634 5.691174 6.037777 33 H 3.195669 3.839066 6.118456 4.637779 3.873899 34 H 2.645964 4.605475 5.097903 6.031665 4.138472 35 H 6.406638 4.861305 5.736595 4.900055 6.528369 36 H 6.159557 5.777533 4.329342 6.398916 6.583051 37 H 7.008446 4.625877 5.935969 5.362727 7.594562 38 H 3.697149 5.684930 5.120535 5.623564 3.160193 39 H 4.698336 7.295125 3.367642 7.440006 4.282994 40 H 5.025299 8.494595 2.159904 9.968132 6.297035 41 H 5.777228 9.439745 2.140102 9.853647 5.528257 42 H 1.080585 6.936332 5.163041 8.177426 3.149565 43 H 7.617156 1.079287 9.813018 2.940814 8.493912 44 H 3.135118 8.509979 6.189945 8.513159 1.080679 45 H 9.031748 2.727612 11.339839 2.159959 9.481574 46 H 7.302399 4.030904 8.852349 2.142500 6.975331 47 H 10.748608 5.065559 13.191733 3.402125 10.819602 48 H 9.362662 5.889198 11.143591 3.402376 8.723672 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806695 6.141408 8.073277 7.518856 8.387845 33 H 5.731798 4.917681 6.823799 6.153621 7.008371 34 H 7.067721 6.470568 8.280252 7.775402 8.595878 35 H 6.224290 4.701947 7.166606 5.886415 7.024679 36 H 7.680932 6.375543 8.741101 7.614147 8.715058 37 H 6.504481 5.571563 7.605632 6.821196 7.746767 38 H 6.955622 5.255170 7.803176 6.327496 7.532620 39 H 8.826247 7.037800 9.711293 8.112409 9.396684 40 H 11.132493 10.224398 12.368138 11.554383 12.564783 41 H 11.230621 9.507892 12.165834 10.588772 11.876839 42 H 9.167971 8.470933 10.274737 9.656130 10.499886 43 H 2.913648 4.308261 4.247043 5.307081 5.284611 44 H 9.651670 8.133118 10.353641 8.948830 10.033973 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327314 3.265163 0.000000 34 H 9.959668 2.608899 1.777350 0.000000 35 H 8.271462 3.056879 4.254535 4.738790 0.000000 36 H 9.999285 2.498742 4.718850 4.533595 1.773681 37 H 9.061933 2.475388 4.855806 4.874971 1.772258 38 H 8.700279 4.038327 2.603662 3.470059 3.477682 39 H 10.548637 4.311497 4.531878 4.585645 3.549673 40 H 13.927026 4.477945 6.132912 4.635495 6.447276 41 H 13.026635 5.789067 6.596793 6.113133 5.568013 42 H 11.771277 4.910157 3.575970 2.545157 6.840894 43 H 6.623871 5.149574 4.681483 5.390040 5.915663 44 H 11.009905 6.969146 4.770591 5.190581 7.126343 45 H 4.580014 6.836091 5.939922 7.091085 6.682274 46 H 4.595034 5.574947 4.423442 5.960579 3.854214 47 H 2.673219 8.949863 7.714417 9.121553 8.182249 48 H 2.673265 8.047482 6.637854 8.294759 6.107478 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980935 4.814119 0.000000 39 H 3.163266 4.707226 2.416136 0.000000 40 H 4.955222 6.143324 6.051615 4.946092 0.000000 41 H 4.522480 6.287171 4.770819 2.497652 4.292755 42 H 6.428761 7.184695 4.526896 5.369506 4.672721 43 H 6.811779 5.584846 6.680555 8.355605 9.334188 44 H 7.266027 8.341989 3.683774 4.666412 7.111632 45 H 7.984717 6.706413 7.484890 9.329372 11.167919 46 H 5.552108 4.969892 4.337162 6.019850 9.470258 47 H 9.723132 8.513976 8.835244 10.768335 13.269637 48 H 7.863726 7.240175 6.406091 8.085241 11.896570 41 42 43 44 45 41 H 0.000000 42 H 6.244330 0.000000 43 H 10.484352 7.601764 0.000000 44 H 5.792638 4.165204 9.321242 0.000000 45 H 11.664984 9.218118 2.253672 10.135907 0.000000 46 H 8.490690 7.914135 4.778581 7.370199 4.288527 47 H 13.215792 11.090523 4.696741 11.287968 2.452412 48 H 10.533777 10.054279 6.327491 8.902389 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746831 0.0627170 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988749684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1449 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2966. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2358 2251. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000535 -0.000002967 -0.000002480 2 9 0.000000358 -0.000002099 -0.000000468 3 9 -0.000000210 0.000001296 0.000000436 4 8 -0.000000415 0.000001261 0.000000445 5 7 -0.000000412 -0.000001116 0.000003356 6 7 0.000000737 0.000000128 -0.000001500 7 7 0.000000122 0.000000369 0.000003126 8 7 0.000000233 -0.000001061 0.000005085 9 7 -0.000000280 0.000002273 -0.000000729 10 6 0.000000085 0.000000136 0.000000200 11 6 -0.000000026 -0.000000216 -0.000001356 12 6 0.000000222 -0.000001029 0.000001184 13 6 -0.000000263 0.000000469 -0.000000254 14 6 -0.000000006 0.000000777 -0.000002877 15 6 -0.000000090 -0.000001297 -0.000000955 16 6 -0.000000236 -0.000000849 0.000000178 17 6 -0.000000243 0.000001902 0.000000828 18 6 -0.000000245 -0.000001428 -0.000001911 19 6 0.000000586 -0.000000400 0.000000348 20 6 -0.000000644 0.000002129 0.000000734 21 6 0.000000474 -0.000001946 0.000003975 22 6 0.000000747 -0.000002524 -0.000001607 23 6 -0.000000235 0.000001128 -0.000000144 24 6 0.000000304 -0.000000362 -0.000001375 25 6 -0.000000609 0.000000595 0.000005183 26 6 0.000000516 -0.000001277 -0.000001717 27 6 -0.000000229 0.000001180 -0.000001096 28 6 0.000000034 -0.000000656 -0.000001262 29 6 -0.000000184 0.000001703 -0.000000511 30 6 -0.000000087 0.000001067 -0.000001366 31 6 -0.000000627 0.000001422 -0.000000541 32 1 0.000000404 -0.000001176 -0.000001919 33 1 0.000000221 -0.000001312 0.000001455 34 1 0.000000360 -0.000002411 0.000000902 35 1 -0.000000292 0.000001972 -0.000002264 36 1 -0.000000114 0.000001512 -0.000002558 37 1 -0.000000066 0.000000694 -0.000003761 38 1 -0.000000208 0.000001555 0.000001813 39 1 -0.000000454 0.000002727 0.000000851 40 1 0.000000182 -0.000001382 -0.000000296 41 1 -0.000000728 0.000003320 0.000000826 42 1 0.000000379 -0.000002667 0.000003391 43 1 0.000000769 -0.000003535 -0.000002225 44 1 -0.000000336 0.000001156 0.000005745 45 1 0.000000506 -0.000002434 -0.000002173 46 1 -0.000000281 0.000001665 -0.000000595 47 1 0.000000315 -0.000001218 -0.000001805 48 1 -0.000000567 0.000002928 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005745 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000095 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.41D-11 DEPred=-3.32D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.61002078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19711353D-03 Quartic linear search produced a step of -0.16675. Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A11 1.92909 0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 0.00000 1.98287 A37 2.11015 0.00000 -0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 -0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 0.00000 0.00000 2.10050 A71 2.07403 0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 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-0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.843746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742053 2.564966 2 9 0 -3.544100 -1.096313 1.742060 3 9 0 -7.012053 -1.095468 -1.396329 4 8 0 -0.865228 0.259288 -1.277695 5 7 0 -2.115890 2.041384 0.698030 6 7 0 1.541449 -1.027589 0.241454 7 7 0 -1.825230 2.732976 -0.428529 8 7 0 -3.466618 3.760612 0.715370 9 7 0 8.631480 0.989025 -1.646330 10 6 0 -1.554564 -0.221999 -0.147387 11 6 0 -0.891105 -1.573614 0.259091 12 6 0 -1.418873 0.803657 1.001188 13 6 0 -3.034121 -0.459180 -0.479893 14 6 0 -0.807390 -2.533706 -0.931443 15 6 0 0.474808 -1.398852 0.874062 16 6 0 -3.958746 -0.882447 0.470400 17 6 0 -3.520389 -0.262410 -1.771222 18 6 0 2.647333 -0.984029 1.066488 19 6 0 -5.295151 -1.103966 0.198051 20 6 0 -4.854905 -0.471508 -2.097418 21 6 0 -3.096862 2.668729 1.361342 22 6 0 2.403785 -1.338286 2.362194 23 6 0 -5.719119 -0.888646 -1.101643 24 6 0 3.943470 -0.568814 0.499208 25 6 0 -2.662934 3.751176 -0.373842 26 6 0 5.124092 -0.627888 1.248162 27 6 0 4.002235 -0.102819 -0.818212 28 6 0 6.330493 -0.227860 0.702086 29 6 0 5.204181 0.298848 -1.375163 30 6 0 6.375569 0.238868 -0.615468 31 6 0 7.623722 0.653788 -1.186151 32 1 0 -1.536242 -2.013685 1.023188 33 1 0 -0.361602 1.030418 1.145512 34 1 0 -1.833011 0.414638 1.929568 35 1 0 -0.149584 -2.126516 -1.698753 36 1 0 -1.795146 -2.698584 -1.365869 37 1 0 -0.410371 -3.497894 -0.606868 38 1 0 -1.056864 1.213281 -1.356931 39 1 0 -2.821381 0.056175 -2.533926 40 1 0 -5.975929 -1.431734 0.973035 41 1 0 -5.224403 -0.316793 -3.103711 42 1 0 -3.499237 2.303483 2.295341 43 1 0 3.089958 -1.379063 3.194278 44 1 0 -2.689120 4.508824 -1.144005 45 1 0 5.108150 -0.995813 2.267432 46 1 0 3.089279 -0.059037 -1.398366 47 1 0 7.239659 -0.278015 1.289800 48 1 0 5.240096 0.660230 -2.396371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623196 4.258278 6.295466 0.000000 5 N 5.099193 3.602072 6.180501 2.939985 0.000000 6 N 2.557090 5.302768 8.709153 3.123454 4.796164 7 N 5.967283 4.725402 6.518954 2.786004 1.353484 8 N 7.173801 4.964857 6.372667 4.795706 2.186438 9 N 9.345742 12.809160 15.783781 9.531835 11.050314 10 C 3.869014 2.879703 5.666303 1.408694 2.480468 11 C 2.834101 3.076589 6.358856 2.392051 3.842002 12 C 3.690721 2.945397 6.374827 2.407523 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912640 14 C 3.907794 4.086967 6.386117 2.814969 5.029791 15 C 1.746878 4.122690 7.829419 3.029056 4.310212 16 C 5.222996 1.354544 3.585071 3.732191 3.463628 17 C 6.261877 3.610971 3.609189 2.750567 3.657498 18 C 2.535244 6.229193 9.969033 4.402172 5.654837 19 C 6.521445 2.334567 2.343047 4.864207 4.500101 20 C 7.398970 4.104898 2.352475 4.138059 4.650953 21 C 5.973839 3.810578 6.091194 4.213088 1.340094 22 C 1.716314 5.985019 10.141176 5.146599 5.883797 23 C 7.483053 3.586151 1.342122 4.990893 4.980679 24 C 3.981810 7.608327 11.130765 5.192949 6.600645 25 C 7.102584 5.362055 6.591682 4.030133 2.090827 26 C 4.703768 8.694878 12.429722 6.560411 7.735955 27 C 4.972218 8.030516 11.074029 4.902493 6.657931 28 C 6.076777 9.967113 13.534387 7.478987 8.745906 29 C 6.288668 9.391271 12.295565 6.070320 7.804998 30 C 6.760815 10.283019 13.476595 7.271045 8.779477 31 C 8.190625 11.677222 14.741438 8.498605 10.016766 32 H 2.769237 2.321603 6.056541 3.303139 4.109173 33 H 3.306461 3.873906 7.430265 2.592337 2.073600 34 H 3.422969 2.290405 6.337546 3.353696 2.059856 35 H 4.374103 4.941988 6.946078 2.526163 5.194451 36 H 4.778499 3.909647 5.457750 3.101859 5.179754 37 H 3.805963 4.594052 7.069448 3.843608 5.940973 38 H 5.231907 4.596119 6.387186 0.976271 2.455637 39 H 6.478648 4.487161 4.492454 2.333647 3.858019 40 H 6.916784 2.572489 2.607779 5.834776 5.199815 41 H 8.356733 5.187732 2.591753 4.761156 5.447668 42 H 5.871811 3.444813 6.125452 4.887056 2.129260 43 H 2.452043 6.797030 11.099762 6.190818 6.710556 44 H 8.040136 6.362226 7.082338 4.626339 3.132084 45 H 4.433534 8.668768 12.662243 7.058644 7.992142 46 H 4.901233 7.412148 10.154364 3.969133 5.991697 47 H 6.775762 10.824213 14.525660 8.518798 9.656919 48 H 7.110883 9.867834 12.417637 6.219901 8.098977 6 7 8 9 10 6 N 0.000000 7 N 5.091685 0.000000 8 N 6.944941 2.249154 0.000000 9 N 7.609139 10.670857 12.634211 0.000000 10 C 3.222649 2.980634 4.501276 10.366721 0.000000 11 C 2.493145 4.460059 5.940995 10.043772 1.559572 12 C 3.562887 2.435465 3.608120 10.394870 1.545835 13 C 4.666826 3.413783 4.407079 11.812879 1.534895 14 C 3.026734 5.387658 7.028650 10.100147 2.552841 15 C 1.294509 4.904989 6.494619 8.864854 2.558650 16 C 5.506871 4.293163 4.675489 12.903362 2.568646 17 C 5.500779 3.694418 4.729771 12.216776 2.550087 18 C 1.380420 6.004583 7.746954 6.860199 4.439608 19 C 6.837165 5.211054 5.222573 14.203289 3.858651 20 C 6.833220 4.715171 5.267823 13.572738 3.841501 21 C 6.035798 2.196547 1.321441 12.223809 3.607112 22 C 2.310345 6.499836 7.948108 7.763300 4.817947 23 C 7.385057 5.360187 5.476395 14.483164 4.324182 24 C 2.458987 6.711215 8.584874 5.385873 5.546778 25 C 6.394687 1.319648 1.353654 11.696688 4.131088 26 C 3.742800 7.899352 9.661423 4.826412 6.834965 27 C 2.834353 6.492529 8.547615 4.827817 5.598412 28 C 4.877160 8.749894 10.577876 3.505768 7.930685 29 C 4.217640 7.498914 9.567491 3.506602 6.889074 30 C 5.070201 8.573716 10.537668 2.591244 7.957292 31 C 6.469863 9.704623 11.673208 1.157465 9.278306 32 H 3.325008 4.972101 6.096196 10.932757 2.140261 33 H 2.945220 2.741991 4.156934 9.416561 2.159466 34 H 4.039397 3.306868 3.916438 11.073506 2.190110 35 H 2.798506 5.294895 7.175582 9.317534 2.829821 36 H 4.063075 5.511928 6.989033 11.063076 2.770569 37 H 3.260623 6.391977 7.985917 10.147315 3.500256 38 H 3.785177 1.939532 4.073111 9.695260 1.941837 39 H 5.283140 3.548278 4.969618 11.525019 2.716206 40 H 7.563697 6.044625 5.772650 15.036540 4.718821 41 H 7.581036 5.292643 5.856656 13.993378 4.713444 42 H 6.381458 3.225870 2.149558 12.822592 4.015810 43 H 3.352698 7.361567 8.691946 7.729669 5.837560 44 H 7.104160 2.100440 2.149791 11.865804 4.966000 45 H 4.102067 8.321288 9.927694 5.627697 7.128948 46 H 2.454156 5.734833 7.876381 5.645876 4.812149 47 H 5.842130 9.705201 11.457086 3.487609 8.911060 48 H 4.846323 7.621516 9.752034 3.488861 7.211356 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904736 3.076667 0.000000 15 C 1.508127 2.907444 3.876694 2.488327 0.000000 16 C 3.151633 3.094452 1.391813 3.823985 4.481742 17 C 3.571353 3.638561 1.393810 3.636534 4.924492 18 C 3.676961 4.442310 5.911487 4.281161 2.220129 19 C 4.429438 4.394267 2.446961 4.843544 5.816904 20 C 4.741253 4.799345 2.435528 4.689833 6.172155 21 C 4.906913 2.534532 3.630138 6.128937 5.435024 22 C 3.915957 4.588352 6.198475 4.752758 2.437039 23 C 5.062658 5.077194 2.789307 5.182690 6.521384 24 C 4.943723 5.557912 7.046803 5.336501 3.586238 25 C 5.647421 3.482279 4.228016 6.576754 6.158366 26 C 6.168894 6.702292 8.340927 6.600401 4.727598 27 C 5.221933 5.789674 7.053492 5.390225 4.121436 28 C 7.359264 7.823437 9.441746 7.676895 5.974098 29 C 6.582507 7.054553 8.321401 6.660272 5.505285 30 C 7.540191 7.980344 9.436520 7.705965 6.302365 31 C 8.919211 9.304593 10.739046 9.017131 7.717823 32 H 1.092570 2.819871 2.630471 2.149937 2.108217 33 H 2.801267 1.090904 3.464563 4.149150 2.583529 34 H 2.762396 1.088455 2.830499 4.234385 3.119113 35 H 2.165341 4.181708 3.547700 1.089622 2.745675 36 H 2.173325 4.243846 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717108 38 H 3.225800 2.420654 2.734203 3.779311 3.761195 39 H 3.766049 3.875924 2.128356 3.651246 4.959470 40 H 5.136661 5.075876 3.422148 5.617399 6.451580 41 H 5.627211 5.708560 3.420823 5.398467 7.033813 42 H 5.097112 2.872668 3.943420 6.407540 5.614299 43 H 4.949953 5.468407 7.200698 5.791726 3.496113 44 H 6.495967 4.465831 5.024055 7.292689 6.998833 45 H 6.352822 6.887924 8.610014 6.898662 4.855078 46 H 4.569963 5.179338 6.204815 4.639615 3.714094 47 H 8.297605 8.730606 10.426657 8.647373 6.869667 48 H 7.045080 7.477022 8.566716 6.994235 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633696 6.827454 0.000000 19 C 1.381747 2.781373 7.990722 0.000000 20 C 2.750575 1.389625 8.158220 2.421363 0.000000 21 C 3.761313 4.310906 6.813616 4.518733 4.991475 22 C 6.653456 7.303319 1.365162 8.000752 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908491 7.807557 1.474510 9.259007 9.174058 25 C 4.884908 4.335524 7.259177 5.552299 5.060287 26 C 9.119631 9.163914 2.508820 10.482844 10.526050 27 C 8.102195 7.584430 2.482817 9.406194 8.956630 28 C 10.312643 10.156689 3.777598 11.669500 11.532984 29 C 9.421294 8.751571 3.760971 10.708822 10.114361 30 C 10.451532 9.975822 4.268980 11.775854 11.350081 31 C 11.800752 11.197006 5.702742 13.111179 12.562358 32 H 2.730164 3.848705 4.308639 3.954470 4.809367 33 H 4.129682 4.489619 3.621869 5.458313 5.741267 34 H 2.886235 4.123286 4.772280 4.158212 5.112115 35 H 4.556605 3.852593 4.095678 5.578560 5.003801 36 H 3.369184 3.012594 5.347119 4.151951 3.854498 37 H 4.537845 4.636409 4.297581 5.499079 5.579841 38 H 4.018972 2.901423 4.941883 5.074513 4.220421 39 H 3.346728 1.082510 6.629619 3.863828 2.145742 40 H 2.150206 3.863669 8.635382 1.082354 3.406818 41 H 3.833552 2.163827 8.933084 3.395037 1.083093 42 H 3.700230 4.808449 7.078004 4.385731 5.369799 43 H 7.573003 8.342649 2.208949 8.908598 9.588876 44 H 5.769233 4.883552 7.970912 6.332134 5.513921 45 H 9.243959 9.555119 2.738252 10.607673 10.889870 46 H 7.337912 6.623300 2.669538 8.598785 7.985541 47 H 11.244600 11.186989 4.651642 12.609345 12.561415 48 H 9.757916 8.831092 4.627893 10.992491 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059392 8.842054 0.000000 24 C 7.796874 2.536422 9.799524 0.000000 25 C 2.090657 7.685061 5.603384 7.941606 0.000000 26 C 8.858024 3.024203 11.097964 1.399388 9.079916 27 C 7.926482 3.767811 9.757181 1.398642 7.712018 28 C 9.884325 4.405456 12.201772 2.419770 9.893032 29 C 9.056054 4.948764 10.991062 2.419813 8.649434 30 C 9.976921 5.208546 12.156856 2.794630 9.699960 31 C 11.201814 6.618675 13.431965 4.228409 10.773531 32 H 4.947210 4.215793 4.824632 5.691174 6.037776 33 H 3.195668 3.839068 6.118456 4.637769 3.873898 34 H 2.645964 4.605469 5.097905 6.031654 4.138472 35 H 6.406637 4.861305 5.736600 4.900058 6.528367 36 H 6.159561 5.777532 4.329349 6.398918 6.583052 37 H 7.008447 4.625874 5.935974 5.362729 7.594561 38 H 3.697151 5.684934 5.120537 5.623563 3.160195 39 H 4.698345 7.295126 3.367642 7.440009 4.283001 40 H 5.025297 8.494592 2.159903 9.968131 6.297028 41 H 5.777237 9.439746 2.140102 9.853651 5.528262 42 H 1.080585 6.936326 5.163048 8.177413 3.149564 43 H 7.617153 1.079287 9.813017 2.940814 8.493915 44 H 3.135119 8.509983 6.189942 8.513155 1.080679 45 H 9.031727 2.727611 11.339838 2.159959 9.481560 46 H 7.302400 4.030905 8.852354 2.142500 6.975337 47 H 10.748585 5.065558 13.191732 3.402125 10.819585 48 H 9.362657 5.889199 11.143597 3.402376 8.723672 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141408 8.073277 7.518856 8.387845 33 H 5.731785 4.917673 6.823784 6.153612 7.008358 34 H 7.067705 6.470560 8.280236 7.775392 8.595864 35 H 6.224295 4.701947 7.166612 5.886416 7.024683 36 H 7.680937 6.375543 8.741106 7.614148 8.715062 37 H 6.504488 5.571561 7.605639 6.821196 7.746770 38 H 6.955619 5.255171 7.803172 6.327496 7.532616 39 H 8.826249 7.037804 9.711295 8.112414 9.396688 40 H 11.132490 10.224399 12.368135 11.554384 12.564782 41 H 11.230624 9.507899 12.165838 10.588779 11.876845 42 H 9.167951 8.470926 10.274714 9.656120 10.499868 43 H 2.913646 4.308261 4.247040 5.307081 5.284610 44 H 9.651661 8.133119 10.353630 8.948828 10.033965 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327299 3.265165 0.000000 34 H 9.959654 2.608898 1.777350 0.000000 35 H 8.271466 3.056879 4.254530 4.738787 0.000000 36 H 9.999289 2.498742 4.718849 4.533596 1.773681 37 H 9.061937 2.475388 4.855804 4.874969 1.772259 38 H 8.700275 4.038326 2.603660 3.470059 3.477678 39 H 10.548641 4.311492 4.531879 4.585646 3.549670 40 H 13.927024 4.477946 6.132912 4.635495 6.447284 41 H 13.026641 5.789064 6.596795 6.113136 5.568015 42 H 11.771258 4.910159 3.575969 2.545159 6.840895 43 H 6.623870 5.149574 4.681486 5.390035 5.915663 44 H 11.009895 6.969144 4.770591 5.190581 7.126340 45 H 4.580013 6.836092 5.939908 7.091068 6.682281 46 H 4.595033 5.574946 4.423439 5.960575 3.854210 47 H 2.673218 8.949864 7.714401 9.121535 8.182256 48 H 2.673265 8.047482 6.637846 8.294752 6.107477 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980933 4.814117 0.000000 39 H 3.163260 4.707221 2.416140 0.000000 40 H 4.955233 6.143333 6.051615 4.946092 0.000000 41 H 4.522480 6.287172 4.770823 2.497654 4.292754 42 H 6.428768 7.184698 4.526899 5.369516 4.672723 43 H 6.811778 5.584842 6.680560 8.355607 9.334185 44 H 7.266027 8.341987 3.683775 4.666417 7.111624 45 H 7.984723 6.706422 7.484885 9.329372 11.167914 46 H 5.552105 4.969885 4.337167 6.019856 9.470261 47 H 9.723139 8.513985 8.835239 10.768337 13.269633 48 H 7.863726 7.240173 6.406092 8.085247 11.896572 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484354 7.601758 0.000000 44 H 5.792641 4.165204 9.321247 0.000000 45 H 11.664986 9.218093 2.253668 10.135894 0.000000 46 H 8.490698 7.914134 4.778582 7.370207 4.288527 47 H 13.215796 11.090497 4.696738 11.287953 2.452412 48 H 10.533786 10.054272 6.327492 8.902391 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746831 0.0627170 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990240848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1606 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3058 1658. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002940 -0.000002136 2 9 0.000000404 -0.000002156 -0.000000346 3 9 -0.000000292 0.000001308 0.000000368 4 8 -0.000000445 0.000001317 0.000000490 5 7 -0.000000123 -0.000001080 0.000002959 6 7 0.000000143 -0.000000152 -0.000001400 7 7 -0.000000286 0.000000451 0.000003650 8 7 -0.000000008 -0.000000907 0.000005017 9 7 -0.000000371 0.000002168 -0.000000656 10 6 0.000000079 0.000000087 0.000000254 11 6 0.000000151 -0.000000257 -0.000001504 12 6 0.000000359 -0.000001120 0.000001245 13 6 -0.000000048 0.000000401 0.000000164 14 6 -0.000000063 0.000000972 -0.000002620 15 6 0.000000250 -0.000001078 -0.000001532 16 6 0.000000147 -0.000000728 0.000000004 17 6 -0.000000378 0.000001910 0.000000565 18 6 0.000000172 -0.000001207 -0.000001702 19 6 -0.000000005 -0.000000463 -0.000000057 20 6 -0.000000476 0.000002184 0.000000623 21 6 0.000000447 -0.000001766 0.000003806 22 6 0.000000547 -0.000002583 -0.000001842 23 6 -0.000000114 0.000001014 0.000000324 24 6 0.000000150 -0.000000410 -0.000001433 25 6 -0.000000206 0.000000404 0.000004979 26 6 0.000000348 -0.000001272 -0.000001766 27 6 -0.000000206 0.000001103 -0.000000825 28 6 0.000000140 -0.000000558 -0.000001649 29 6 -0.000000181 0.000001749 -0.000000603 30 6 -0.000000068 0.000000930 -0.000001029 31 6 -0.000000415 0.000001605 -0.000000723 32 1 0.000000284 -0.000001255 -0.000001871 33 1 0.000000211 -0.000001372 0.000001456 34 1 0.000000344 -0.000002338 0.000000926 35 1 -0.000000262 0.000001901 -0.000002273 36 1 -0.000000197 0.000001494 -0.000002621 37 1 -0.000000023 0.000000637 -0.000003815 38 1 -0.000000271 0.000001510 0.000001785 39 1 -0.000000534 0.000002790 0.000000788 40 1 0.000000274 -0.000001376 -0.000000260 41 1 -0.000000655 0.000003334 0.000000884 42 1 0.000000337 -0.000002808 0.000003501 43 1 0.000000752 -0.000003546 -0.000002150 44 1 -0.000000419 0.000001200 0.000005838 45 1 0.000000512 -0.000002461 -0.000002120 46 1 -0.000000329 0.000001692 -0.000000637 47 1 0.000000274 -0.000001237 -0.000001797 48 1 -0.000000551 0.000002909 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000042 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=-8.84D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05523 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.88854322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19711353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79614 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 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-3.13584 D102 0.01305 -0.00000 0.00000 0.00001 0.00001 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00001 -0.00001 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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=-2.000191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742039 2.564982 2 9 0 -3.544106 -1.096326 1.742063 3 9 0 -7.012051 -1.095479 -1.396336 4 8 0 -0.865228 0.259271 -1.277690 5 7 0 -2.115888 2.041387 0.698013 6 7 0 1.541447 -1.027589 0.241464 7 7 0 -1.825211 2.732971 -0.428546 8 7 0 -3.466598 3.760630 0.715331 9 7 0 8.631468 0.989040 -1.646338 10 6 0 -1.554565 -0.222007 -0.147380 11 6 0 -0.891106 -1.573618 0.259108 12 6 0 -1.418881 0.803657 1.001187 13 6 0 -3.034121 -0.459191 -0.479889 14 6 0 -0.807393 -2.533719 -0.931419 15 6 0 0.474807 -1.398850 0.874075 16 6 0 -3.958748 -0.882459 0.470401 17 6 0 -3.520387 -0.262418 -1.771219 18 6 0 2.647333 -0.984024 1.066495 19 6 0 -5.295154 -1.103979 0.198049 20 6 0 -4.854901 -0.471517 -2.097418 21 6 0 -3.096861 2.668745 1.361312 22 6 0 2.403786 -1.338272 2.362204 23 6 0 -5.719118 -0.888658 -1.101645 24 6 0 3.943467 -0.568809 0.499211 25 6 0 -2.662903 3.751181 -0.373872 26 6 0 5.124104 -0.627960 1.248134 27 6 0 4.002214 -0.102738 -0.818183 28 6 0 6.330503 -0.227928 0.702056 29 6 0 5.204158 0.298932 -1.375136 30 6 0 6.375561 0.238879 -0.615471 31 6 0 7.623713 0.653802 -1.186156 32 1 0 -1.536242 -2.013685 1.023209 33 1 0 -0.361610 1.030415 1.145522 34 1 0 -1.833031 0.414648 1.929566 35 1 0 -0.149589 -2.126534 -1.698733 36 1 0 -1.795150 -2.698601 -1.365842 37 1 0 -0.410372 -3.497905 -0.606839 38 1 0 -1.056854 1.213267 -1.356928 39 1 0 -2.821378 0.056169 -2.533921 40 1 0 -5.975931 -1.431748 0.973032 41 1 0 -5.224397 -0.316800 -3.103711 42 1 0 -3.499250 2.303507 2.295308 43 1 0 3.089961 -1.379036 3.194288 44 1 0 -2.689074 4.508827 -1.144038 45 1 0 5.108175 -0.995952 2.267380 46 1 0 3.089247 -0.058900 -1.398316 47 1 0 7.239680 -0.278143 1.289747 48 1 0 5.240060 0.660375 -2.396323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417740 0.000000 3 F 8.736628 4.677199 0.000000 4 O 4.623193 4.258279 6.295464 0.000000 5 N 5.099197 3.602095 6.180504 2.939982 0.000000 6 N 2.557091 5.302770 8.709152 3.123447 4.796160 7 N 5.967278 4.725427 6.518970 2.786001 1.353484 8 N 7.173807 4.964897 6.372689 4.795703 2.186438 9 N 9.345742 12.809162 15.783771 9.531826 11.050298 10 C 3.869014 2.879705 5.666304 1.408693 2.480469 11 C 2.834101 3.076585 6.358859 2.392050 3.842004 12 C 3.690725 2.945406 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131425 2.420077 2.912644 14 C 3.907795 4.086955 6.386115 2.814968 5.029791 15 C 1.746879 4.122692 7.829422 3.029052 4.310213 16 C 5.223001 1.354545 3.585072 3.732190 3.463642 17 C 6.261881 3.610971 3.609189 2.750564 3.657491 18 C 2.535245 6.229199 9.969035 4.402166 5.654835 19 C 6.521453 2.334567 2.343047 4.864206 4.500113 20 C 7.398976 4.104897 2.352476 4.138055 4.650948 21 C 5.973850 3.810612 6.091200 4.213085 1.340094 22 C 1.716314 5.985026 10.141182 5.146594 5.883798 23 C 7.483060 3.586151 1.342123 4.990890 4.980682 24 C 3.981810 7.608332 11.130762 5.192941 6.600639 25 C 7.102582 5.362092 6.591709 4.030132 2.090828 26 C 4.703768 8.694895 12.429725 6.560416 7.735989 27 C 4.972216 8.030506 11.074017 4.902468 6.657875 28 C 6.076777 9.967128 13.534387 7.478990 8.745932 29 C 6.288667 9.391262 12.295552 6.070297 7.804946 30 C 6.760815 10.283022 13.476588 7.271037 8.779464 31 C 8.190625 11.677225 14.741429 8.498596 10.016752 32 H 2.769237 2.321598 6.056549 3.303139 4.109179 33 H 3.306453 3.873909 7.430265 2.592345 2.073600 34 H 3.422986 2.290410 6.337535 3.353696 2.059857 35 H 4.374105 4.941978 6.946071 2.526160 5.194448 36 H 4.778500 3.909630 5.457746 3.101860 5.179754 37 H 3.805965 4.594041 7.069450 3.843606 5.940975 38 H 5.231897 4.596127 6.387193 0.976271 2.455630 39 H 6.478650 4.487162 4.492454 2.333643 3.858005 40 H 6.916791 2.572487 2.607781 5.834774 5.199830 41 H 8.356738 5.187732 2.591752 4.761152 5.447659 42 H 5.871831 3.444845 6.125447 4.887053 2.129260 43 H 2.452044 6.797038 11.099769 6.190812 6.710555 44 H 8.040132 6.362264 7.082375 4.626338 3.132085 45 H 4.433534 8.668794 12.662251 7.058658 7.992210 46 H 4.901231 7.412126 10.154345 3.969087 5.991597 47 H 6.775763 10.824235 14.525664 8.518807 9.656968 48 H 7.110881 9.867817 12.417618 6.219868 8.098894 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944933 2.249153 0.000000 9 N 7.609139 10.670822 12.634176 0.000000 10 C 3.222647 2.980638 4.501282 10.366716 0.000000 11 C 2.493144 4.460060 5.941002 10.043772 1.559572 12 C 3.562889 2.435466 3.608122 10.394868 1.545835 13 C 4.666824 3.413795 4.407093 11.812872 1.534895 14 C 3.026735 5.387658 7.028654 10.100151 2.552840 15 C 1.294508 4.904983 6.494621 8.864853 2.558649 16 C 5.506870 4.293184 4.675519 12.903358 2.568646 17 C 5.500776 3.694422 4.729771 12.216764 2.550086 18 C 1.380420 6.004568 7.746947 6.860199 4.439607 19 C 6.837165 5.211076 5.222606 14.203285 3.858652 20 C 6.833217 4.715178 5.267828 13.572725 3.841500 21 C 6.035797 2.196546 1.321441 12.223791 3.607115 22 C 2.310345 6.499825 7.948106 7.763299 4.817946 23 C 7.385055 5.360203 5.476415 14.483155 4.324181 24 C 2.458987 6.711194 8.584860 5.385873 5.546775 25 C 6.394673 1.319648 1.353654 11.696642 4.131094 26 C 3.742796 7.899372 9.661457 4.826413 6.834975 27 C 2.834357 6.492453 8.547540 4.827817 5.598393 28 C 4.877157 8.749905 10.577899 3.505768 7.930692 29 C 4.217643 7.498840 9.567414 3.506602 6.889057 30 C 5.070201 8.573686 10.537640 2.591244 7.957288 31 C 6.469863 9.704590 11.673175 1.157465 9.278302 32 H 3.325008 4.972107 6.096210 10.932757 2.140263 33 H 2.945222 2.741991 4.156932 9.416563 2.159468 34 H 4.039410 3.306868 3.916440 11.073516 2.190109 35 H 2.798508 5.294892 7.175580 9.317539 2.829819 36 H 4.063076 5.511933 6.989040 11.063080 2.770568 37 H 3.260625 6.391977 7.985923 10.147321 3.500255 38 H 3.785162 1.939528 4.073105 9.695237 1.941838 39 H 5.283136 3.548270 4.969605 11.525005 2.716206 40 H 7.563696 6.044650 5.772690 15.036537 4.718821 41 H 7.581033 5.292644 5.856652 13.993362 4.713443 42 H 6.381465 3.225869 2.149558 12.822587 4.015812 43 H 3.352698 7.361551 8.691941 7.729667 5.837558 44 H 7.104141 2.100441 2.149790 11.865744 4.966008 45 H 4.102059 8.321341 9.927772 5.627698 7.128966 46 H 2.454164 5.734709 7.876256 5.645875 4.812114 47 H 5.842125 9.705235 11.457138 3.487611 8.911074 48 H 4.846327 7.621407 9.751916 3.488860 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545716 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904736 3.076664 0.000000 15 C 1.508127 2.907448 3.876694 2.488327 0.000000 16 C 3.151631 3.094455 1.391813 3.823976 4.481744 17 C 3.571357 3.638555 1.393810 3.636538 4.924493 18 C 3.676961 4.442315 5.911486 4.281162 2.220129 19 C 4.429439 4.394269 2.446962 4.843537 5.816907 20 C 4.741257 4.799340 2.435527 4.689835 6.172156 21 C 4.906920 2.534533 3.630143 6.128940 5.435030 22 C 3.915956 4.588356 6.198476 4.752759 2.437039 23 C 5.062660 5.077192 2.789307 5.182687 6.521386 24 C 4.943722 5.557915 7.046800 5.336501 3.586237 25 C 5.647426 3.482281 4.228034 6.576758 6.158362 26 C 6.168889 6.702325 8.340934 6.600381 4.727595 27 C 5.221937 5.789640 7.053475 5.390251 4.121437 28 C 7.359260 7.823464 9.441750 7.676879 5.974096 29 C 6.582510 7.054524 8.321385 6.660296 5.505286 30 C 7.540191 7.980344 9.436514 7.705969 6.302365 31 C 8.919210 9.304591 10.739040 9.017135 7.717822 32 H 1.092570 2.819872 2.630475 2.149936 2.108217 33 H 2.801265 1.090904 3.464563 4.149152 2.583527 34 H 2.762401 1.088456 2.830492 4.234387 3.119127 35 H 2.165342 4.181710 3.547695 1.089622 2.745676 36 H 2.173325 4.243845 2.708306 1.091592 3.443731 37 H 2.164220 4.701731 4.016710 1.092077 2.717109 38 H 3.225798 2.420651 2.734208 3.779310 3.761185 39 H 3.766055 3.875916 2.128357 3.651256 4.959471 40 H 5.136659 5.075878 3.422148 5.617389 6.451581 41 H 5.627216 5.708553 3.420823 5.398473 7.033815 42 H 5.097119 2.872670 3.943420 6.407543 5.614311 43 H 4.949953 5.468409 7.200699 5.791728 3.496114 44 H 6.495972 4.465833 5.024078 7.292694 6.998827 45 H 6.352812 6.887982 8.610028 6.898622 4.855072 46 H 4.569971 5.179270 6.204786 4.639669 3.714098 47 H 8.297599 8.730649 10.426666 8.647345 6.869663 48 H 7.045085 7.476971 8.566692 6.994274 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633698 6.827452 0.000000 19 C 1.381747 2.781373 7.990724 0.000000 20 C 2.750574 1.389625 8.158218 2.421363 0.000000 21 C 3.761333 4.310898 6.813618 4.518752 4.991470 22 C 6.653460 7.303319 1.365162 8.000758 8.563179 23 C 2.360142 2.382210 8.643346 1.383948 1.382910 24 C 7.908490 7.807551 1.474510 9.259007 9.174052 25 C 4.884940 4.335532 7.259162 5.552334 5.060301 26 C 9.119640 9.163915 2.508818 10.482853 10.526050 27 C 8.102181 7.584412 2.482817 9.406182 8.956614 28 C 10.312651 10.156688 3.777597 11.669506 11.532981 29 C 9.421281 8.751553 3.760970 10.708810 10.114344 30 C 10.451529 9.975813 4.268980 11.775851 11.350071 31 C 11.800749 11.196996 5.702742 13.111175 12.562346 32 H 2.730166 3.848714 4.308639 3.954475 4.809376 33 H 4.129683 4.489618 3.621871 5.458314 5.741265 34 H 2.886230 4.123275 4.772298 4.158205 5.112102 35 H 4.556595 3.852591 4.095680 5.578551 5.003798 36 H 3.369171 3.012600 5.347120 4.151939 3.854502 37 H 4.537838 4.636415 4.297582 5.499074 5.579847 38 H 4.018978 2.901427 4.941868 5.074521 4.220425 39 H 3.346728 1.082510 6.629615 3.863829 2.145742 40 H 2.150206 3.863669 8.635385 1.082354 3.406819 41 H 3.833551 2.163826 8.933081 3.395037 1.083093 42 H 3.700244 4.808436 7.078016 4.385741 5.369785 43 H 7.573008 8.342649 2.208949 8.908605 9.588878 44 H 5.769268 4.883567 7.970891 6.332175 5.513944 45 H 9.243977 9.555126 2.738250 10.607688 10.889875 46 H 7.337887 6.623273 2.669539 8.598764 7.985518 47 H 11.244613 11.186992 4.651641 12.609356 12.561416 48 H 9.757895 8.831067 4.627893 10.992472 10.162616 21 22 23 24 25 21 C 0.000000 22 C 6.878596 0.000000 23 C 5.059398 8.842057 0.000000 24 C 7.796871 2.536421 9.799520 0.000000 25 C 2.090658 7.685050 5.603410 7.941582 0.000000 26 C 8.858066 3.024206 11.097968 1.399388 9.079937 27 C 7.926423 3.767808 9.757168 1.398642 7.711932 28 C 9.884357 4.405458 12.201773 2.419770 9.893042 29 C 9.055997 4.948761 10.991048 2.419813 8.649347 30 C 9.976908 5.208546 12.156849 2.794630 9.699922 31 C 11.201798 6.618674 13.431956 4.228409 10.773488 32 H 4.947222 4.215793 4.824640 5.691173 6.037788 33 H 3.195667 3.839064 6.118455 4.637772 3.873897 34 H 2.645966 4.605488 5.097894 6.031669 4.138474 35 H 6.406637 4.861306 5.736593 4.900059 6.528365 36 H 6.159564 5.777533 4.329344 6.398919 6.583061 37 H 7.008453 4.625875 5.935974 5.362730 7.594565 38 H 3.697144 5.684920 5.120543 5.623545 3.160191 39 H 4.698328 7.295125 3.367642 7.440001 4.282994 40 H 5.025322 8.494598 2.159904 9.968131 6.297068 41 H 5.777225 9.439747 2.140102 9.853644 5.528268 42 H 1.080585 6.936344 5.163043 8.177420 3.149565 43 H 7.617158 1.079287 9.813021 2.940813 8.493900 44 H 3.135119 8.509966 6.189977 8.513123 1.080679 45 H 9.031809 2.727616 11.339846 2.159958 9.481621 46 H 7.302296 4.030901 8.852334 2.142500 6.975202 47 H 10.748644 5.065561 13.191737 3.402125 10.819623 48 H 9.362565 5.889195 11.143576 3.402376 8.723544 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406361 2.406360 1.398504 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806690 6.141411 8.073273 7.518859 8.387845 33 H 5.731823 4.917636 6.823816 6.153582 7.008360 34 H 7.067751 6.470541 8.280276 7.775376 8.595876 35 H 6.224274 4.701978 7.166596 5.886443 7.024687 36 H 7.680918 6.375568 8.741090 7.614171 8.715065 37 H 6.504455 5.571602 7.605614 6.821232 7.746775 38 H 6.955623 5.255120 7.803172 6.327449 7.532595 39 H 8.826247 7.037785 9.711291 8.112394 9.396676 40 H 11.132499 10.224388 12.368142 11.554373 12.564780 41 H 11.230621 9.507882 12.165833 10.588761 11.876833 42 H 9.168004 8.470880 10.274758 9.656075 10.499867 43 H 2.913652 4.308255 4.247044 5.307075 5.284607 44 H 9.651674 8.133023 10.353631 8.948728 10.033915 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327301 3.265160 0.000000 34 H 9.959664 2.608902 1.777350 0.000000 35 H 8.271471 3.056879 4.254536 4.738791 0.000000 36 H 9.999293 2.498741 4.718850 4.533593 1.773682 37 H 9.061942 2.475388 4.855804 4.874975 1.772258 38 H 8.700253 4.038327 2.603662 3.470055 3.477676 39 H 10.548627 4.311502 4.531878 4.585635 3.549674 40 H 13.927021 4.477947 6.132911 4.635489 6.447272 41 H 13.026627 5.789074 6.596793 6.113122 5.568014 42 H 11.771254 4.910171 3.575968 2.545160 6.840896 43 H 6.623868 5.149574 4.681478 5.390053 5.915665 44 H 11.009839 6.969157 4.770589 5.190583 7.126338 45 H 4.580015 6.836082 5.939973 7.091138 6.682242 46 H 4.595033 5.574954 4.423363 5.960526 3.854274 47 H 2.673219 8.949857 7.714450 9.121590 8.182229 48 H 2.673265 8.047488 6.637794 8.294716 6.107521 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980938 4.814116 0.000000 39 H 3.163276 4.707232 2.416140 0.000000 40 H 4.955217 6.143325 6.051623 4.946092 0.000000 41 H 4.522489 6.287180 4.770826 2.497653 4.292755 42 H 6.428768 7.184706 4.526892 5.369496 4.672740 43 H 6.811780 5.584846 6.680544 8.355604 9.334193 44 H 7.266039 8.341992 3.683773 4.666416 7.111670 45 H 7.984686 6.706360 7.484907 9.329376 11.167930 46 H 5.552154 4.969963 4.337081 6.019828 9.470241 47 H 9.723112 8.513942 8.835251 10.768337 13.269645 48 H 7.863764 7.240230 6.406025 8.085220 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244321 0.000000 43 H 10.484355 7.601775 0.000000 44 H 5.792656 4.165204 9.321226 0.000000 45 H 11.664987 9.218187 2.253685 10.135949 0.000000 46 H 8.490676 7.914045 4.778574 7.370060 4.288527 47 H 13.215793 11.090567 4.696744 11.287982 2.452413 48 H 10.533762 10.054194 6.327484 8.902245 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627172 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2987967184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000654 -0.000003052 -0.000002438 2 9 0.000000485 -0.000002061 -0.000000623 3 9 0.000000059 0.000001325 0.000000524 4 8 -0.000000170 0.000001532 0.000000558 5 7 -0.000000251 -0.000000970 0.000002724 6 7 0.000000694 -0.000000271 -0.000001629 7 7 0.000000764 0.000000331 0.000003010 8 7 -0.000000003 -0.000001151 0.000005362 9 7 -0.000000137 0.000002319 -0.000000749 10 6 -0.000000002 0.000000316 -0.000000090 11 6 -0.000000000 -0.000000425 -0.000001353 12 6 0.000000056 -0.000001065 0.000001426 13 6 -0.000000231 0.000000489 -0.000000016 14 6 -0.000000002 0.000000738 -0.000002899 15 6 -0.000000148 -0.000000972 -0.000000858 16 6 -0.000000486 -0.000000935 0.000000301 17 6 -0.000000326 0.000001856 0.000000679 18 6 -0.000000375 -0.000001163 -0.000001861 19 6 0.000001003 -0.000000397 0.000000623 20 6 -0.000000554 0.000002147 0.000000768 21 6 0.000000117 -0.000001425 0.000004148 22 6 0.000000772 -0.000002587 -0.000001654 23 6 -0.000000733 0.000001119 -0.000000520 24 6 0.000000307 -0.000000395 -0.000001324 25 6 -0.000000706 -0.000000014 0.000005493 26 6 0.000000514 -0.000001321 -0.000001524 27 6 -0.000000182 0.000001166 -0.000001281 28 6 0.000000162 -0.000000712 -0.000001066 29 6 -0.000000361 0.000001727 -0.000000662 30 6 -0.000000075 0.000001098 -0.000001415 31 6 -0.000000725 0.000001371 -0.000000545 32 1 0.000000288 -0.000001112 -0.000001901 33 1 0.000000187 -0.000001352 0.000001341 34 1 0.000000386 -0.000002337 0.000000922 35 1 -0.000000289 0.000001965 -0.000002253 36 1 -0.000000084 0.000001504 -0.000002560 37 1 -0.000000090 0.000000719 -0.000003728 38 1 -0.000000303 0.000001520 0.000001677 39 1 -0.000000521 0.000002725 0.000000843 40 1 0.000000103 -0.000001385 -0.000000329 41 1 -0.000000726 0.000003319 0.000000825 42 1 0.000000432 -0.000002700 0.000003394 43 1 0.000000763 -0.000003580 -0.000002189 44 1 -0.000000289 0.000001056 0.000005760 45 1 0.000000515 -0.000002329 -0.000002252 46 1 -0.000000250 0.000001648 -0.000000545 47 1 0.000000314 -0.000001178 -0.000001802 48 1 -0.000000555 0.000002897 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000139 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.27D-11 DEPred=-2.00D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.82014082D-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: 0.29453 0.70547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79614 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 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0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 -0.00000 0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 -0.00000 0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 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0.00001 -0.00000 -0.73248 D7 1.38825 -0.00000 -0.00001 0.00001 -0.00000 1.38825 D8 3.11539 -0.00000 -0.00001 0.00000 -0.00000 3.11539 D9 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 -0.00000 0.00000 -0.97966 D11 1.10998 -0.00000 0.00000 0.00000 0.00000 1.10998 D12 -3.11384 0.00000 0.00000 0.00000 0.00000 -3.11383 D13 2.12968 0.00000 -0.00000 0.00001 0.00000 2.12968 D14 -2.06387 0.00000 -0.00000 0.00001 0.00000 -2.06387 D15 -0.00450 0.00000 -0.00000 0.00001 0.00000 -0.00450 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00001 -0.00000 0.00000 -3.11645 D19 0.03061 0.00000 0.00001 -0.00000 0.00000 0.03062 D20 -0.00666 -0.00000 -0.00000 -0.00000 -0.00000 -0.00667 D21 -3.11997 -0.00000 -0.00000 0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 0.00000 -0.00000 0.00000 0.00316 D23 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 -0.00000 0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91216 -0.00000 0.00000 0.00000 0.00001 -0.91216 D31 1.25635 -0.00000 0.00000 0.00000 0.00001 1.25636 D32 -2.97871 -0.00000 0.00000 0.00000 0.00000 -2.97870 D33 -2.98155 0.00000 0.00000 0.00000 0.00001 -2.98155 D34 -0.81304 0.00000 0.00000 0.00000 0.00001 -0.81303 D35 1.23509 -0.00000 0.00000 0.00000 0.00000 1.23510 D36 1.18125 0.00000 0.00000 0.00000 0.00001 1.18125 D37 -2.93342 0.00000 0.00000 0.00000 0.00001 -2.93342 D38 -0.88530 0.00000 0.00000 0.00000 0.00001 -0.88529 D39 1.16856 0.00000 0.00001 -0.00000 0.00000 1.16857 D40 -0.91750 0.00000 0.00001 -0.00000 0.00000 -0.91750 D41 -3.01943 0.00000 0.00001 -0.00000 0.00000 -3.01943 D42 -3.06438 0.00000 0.00001 -0.00000 0.00000 -3.06437 D43 1.13274 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0.00001 1.06140 D62 -1.02769 0.00000 0.00000 0.00001 0.00001 -1.02769 D63 1.94438 -0.00000 -0.00000 0.00001 0.00001 1.94439 D64 -1.22742 -0.00000 -0.00000 0.00001 0.00000 -1.22741 D65 -2.15643 0.00000 0.00000 0.00001 0.00001 -2.15643 D66 0.95495 0.00000 -0.00000 0.00001 0.00001 0.95496 D67 -0.09382 0.00000 0.00000 0.00001 0.00001 -0.09381 D68 3.01757 0.00000 -0.00000 0.00001 0.00001 3.01757 D69 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D71 3.13665 0.00000 -0.00000 0.00000 -0.00000 3.13665 D72 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00405 D73 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00722 0.00000 -0.00000 0.00000 -0.00000 0.00722 D75 0.00347 0.00000 0.00000 -0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 -0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00776 D85 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00181 D86 -3.13376 -0.00000 -0.00001 -0.00000 -0.00001 -3.13377 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D89 -3.03198 -0.00000 -0.00005 0.00000 -0.00005 -3.03203 D90 0.11030 -0.00000 -0.00005 0.00000 -0.00005 0.11025 D91 0.11482 -0.00000 -0.00005 0.00000 -0.00005 0.11477 D92 -3.02608 -0.00000 -0.00005 0.00000 -0.00005 -3.02614 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00001 -0.00000 -0.00001 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00001 0.00000 -0.00001 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.696149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742062 2.564968 2 9 0 -3.544098 -1.096321 1.742062 3 9 0 -7.012057 -1.095469 -1.396320 4 8 0 -0.865230 0.259276 -1.277700 5 7 0 -2.115883 2.041384 0.698017 6 7 0 1.541446 -1.027589 0.241458 7 7 0 -1.825214 2.732971 -0.428543 8 7 0 -3.466594 3.760625 0.715350 9 7 0 8.631471 0.989044 -1.646327 10 6 0 -1.554565 -0.222006 -0.147388 11 6 0 -0.891106 -1.573619 0.259095 12 6 0 -1.418873 0.803654 1.001182 13 6 0 -3.034122 -0.459186 -0.479892 14 6 0 -0.807392 -2.533715 -0.931436 15 6 0 0.474806 -1.398856 0.874065 16 6 0 -3.958746 -0.882453 0.470403 17 6 0 -3.520394 -0.262413 -1.771219 18 6 0 2.647331 -0.984029 1.066491 19 6 0 -5.295152 -1.103971 0.198056 20 6 0 -4.854910 -0.471510 -2.097413 21 6 0 -3.096850 2.668741 1.361326 22 6 0 2.403784 -1.338291 2.362196 23 6 0 -5.719123 -0.888649 -1.101636 24 6 0 3.943466 -0.568810 0.499211 25 6 0 -2.662909 3.751179 -0.373860 26 6 0 5.124093 -0.627912 1.248153 27 6 0 4.002224 -0.102785 -0.818198 28 6 0 6.330493 -0.227879 0.702078 29 6 0 5.204169 0.298887 -1.375150 30 6 0 6.375562 0.238880 -0.615465 31 6 0 7.623714 0.653804 -1.186147 32 1 0 -1.536245 -2.013687 1.023193 33 1 0 -0.361602 1.030411 1.145511 34 1 0 -1.833017 0.414641 1.929562 35 1 0 -0.149580 -2.126533 -1.698743 36 1 0 -1.795147 -2.698588 -1.365867 37 1 0 -0.410382 -3.497906 -0.606856 38 1 0 -1.056858 1.213271 -1.356935 39 1 0 -2.821386 0.056174 -2.533924 40 1 0 -5.975929 -1.431740 0.973041 41 1 0 -5.224410 -0.316792 -3.103704 42 1 0 -3.499230 2.303500 2.295325 43 1 0 3.089959 -1.379067 3.194279 44 1 0 -2.689087 4.508825 -1.144025 45 1 0 5.108156 -0.995863 2.267415 46 1 0 3.089264 -0.058983 -1.398345 47 1 0 7.239663 -0.278056 1.289784 48 1 0 5.240079 0.660293 -2.396348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623201 4.258279 6.295466 0.000000 5 N 5.099201 3.602086 6.180503 2.939983 0.000000 6 N 2.557090 5.302763 8.709153 3.123451 4.796154 7 N 5.967287 4.725417 6.518963 2.786001 1.353484 8 N 7.173810 4.964883 6.372684 4.795705 2.186438 9 N 9.345742 12.809153 15.783779 9.531830 11.050293 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912642 14 C 3.907791 4.086962 6.386121 2.814968 5.029791 15 C 1.746878 4.122686 7.829420 3.029057 4.310210 16 C 5.222996 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229189 9.969034 4.402172 5.654830 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398974 4.104898 2.352475 4.138058 4.650950 21 C 5.973850 3.810601 6.091201 4.213087 1.340094 22 C 1.716314 5.985016 10.141177 5.146602 5.883798 23 C 7.483055 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608323 11.130764 5.192947 6.600633 25 C 7.102590 5.362077 6.591699 4.030132 2.090827 26 C 4.703768 8.694878 12.429723 6.560414 7.735958 27 C 4.972218 8.030506 11.074026 4.902483 6.657898 28 C 6.076777 9.967112 13.534387 7.478989 8.745904 29 C 6.288668 9.391261 12.295562 6.070310 7.804965 30 C 6.760815 10.283013 13.476594 7.271041 8.779458 31 C 8.190625 11.677216 14.741436 8.498600 10.016746 32 H 2.769237 2.321597 6.056541 3.303139 4.109176 33 H 3.306464 3.873906 7.430264 2.592343 2.073600 34 H 3.422983 2.290406 6.337537 3.353696 2.059856 35 H 4.374096 4.941987 6.946089 2.526166 5.194453 36 H 4.778499 3.909644 5.457753 3.101851 5.179751 37 H 3.805959 4.594040 7.069447 3.843609 5.940973 38 H 5.231908 4.596125 6.387192 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858010 40 H 6.916783 2.572489 2.607779 5.834776 5.199825 41 H 8.356737 5.187733 2.591752 4.761155 5.447663 42 H 5.871826 3.444836 6.125454 4.887056 2.129260 43 H 2.452044 6.797028 11.099764 6.190822 6.710558 44 H 8.040141 6.362249 7.082361 4.626337 3.132084 45 H 4.433534 8.668771 12.662245 7.058651 7.992160 46 H 4.901232 7.412134 10.154359 3.969114 5.991647 47 H 6.775762 10.824214 14.525662 8.518802 9.656926 48 H 7.110882 9.867822 12.417633 6.219887 8.098931 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944929 2.249154 0.000000 9 N 7.609139 10.670826 12.634174 0.000000 10 C 3.222646 2.980635 4.501280 10.366715 0.000000 11 C 2.493145 4.460059 5.940999 10.043772 1.559572 12 C 3.562881 2.435465 3.608121 10.394859 1.545835 13 C 4.666824 3.413790 4.407089 11.812874 1.534895 14 C 3.026737 5.387657 7.028654 10.100151 2.552841 15 C 1.294509 4.904985 6.494619 8.864854 2.558650 16 C 5.506868 4.293176 4.675509 12.903357 2.568647 17 C 5.500780 3.694420 4.729773 12.216774 2.550087 18 C 1.380420 6.004571 7.746943 6.860199 4.439606 19 C 6.837163 5.211067 5.222596 14.203285 3.858652 20 C 6.833221 4.715175 5.267828 13.572736 3.841501 21 C 6.035789 2.196547 1.321441 12.223783 3.607115 22 C 2.310345 6.499832 7.948106 7.763300 4.817949 23 C 7.385057 5.360197 5.476410 14.483161 4.324182 24 C 2.458987 6.711197 8.584854 5.385873 5.546775 25 C 6.394673 1.319648 1.353654 11.696648 4.131091 26 C 3.742799 7.899349 9.661421 4.826412 6.834967 27 C 2.834354 6.492486 8.547570 4.827817 5.598402 28 C 4.877159 8.749885 10.577867 3.505768 7.930685 29 C 4.217641 7.498870 9.567442 3.506602 6.889064 30 C 5.070201 8.573690 10.537637 2.591244 7.957287 31 C 6.469863 9.704594 11.673173 1.157465 9.278301 32 H 3.325008 4.972103 6.096203 10.932757 2.140262 33 H 2.945211 2.741992 4.156932 9.416551 2.159467 34 H 4.039397 3.306868 3.916439 11.073501 2.190109 35 H 2.798504 5.294897 7.175587 9.317533 2.829825 36 H 4.063075 5.511925 6.989036 11.063076 2.770565 37 H 3.260634 6.391977 7.985921 10.147331 3.500255 38 H 3.785168 1.939529 4.073108 9.695243 1.941838 39 H 5.283142 3.548271 4.969611 11.525017 2.716206 40 H 7.563694 6.044641 5.772678 15.036536 4.718822 41 H 7.581039 5.292644 5.856656 13.993377 4.713444 42 H 6.381453 3.225870 2.149558 12.822571 4.015813 43 H 3.352698 7.361564 8.691945 7.729668 5.837562 44 H 7.104143 2.100440 2.149791 11.865757 4.966003 45 H 4.102064 8.321299 9.927710 5.627697 7.128953 46 H 2.454158 5.734772 7.876318 5.645876 4.812132 47 H 5.842129 9.705201 11.457088 3.487609 8.911063 48 H 4.846324 7.621458 9.751969 3.488861 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907444 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823983 4.481741 17 C 3.571357 3.638557 1.393810 3.636541 4.924495 18 C 3.676961 4.442307 5.911486 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843543 5.816903 20 C 4.741256 4.799342 2.435528 4.689840 6.172157 21 C 4.906917 2.534533 3.630144 6.128941 5.435025 22 C 3.915957 4.588354 6.198476 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182693 6.521385 24 C 4.943722 5.557906 7.046801 5.336503 3.586237 25 C 5.647423 3.482279 4.228027 6.576757 6.158363 26 C 6.168892 6.702297 8.340929 6.600395 4.727597 27 C 5.221934 5.789652 7.053484 5.390237 4.121436 28 C 7.359263 7.823439 9.441746 7.676891 5.974098 29 C 6.582508 7.054532 8.321394 6.660284 5.505286 30 C 7.540191 7.980335 9.436516 7.705969 6.302365 31 C 8.919210 9.304582 10.739042 9.017135 7.717822 32 H 1.092570 2.819871 2.630470 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149149 2.583525 34 H 2.762397 1.088455 2.830493 4.234385 3.119117 35 H 2.165341 4.181710 3.547708 1.089622 2.745671 36 H 2.173325 4.243843 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420652 2.734207 3.779310 3.761192 39 H 3.766053 3.875919 2.128356 3.651255 4.959474 40 H 5.136659 5.075878 3.422148 5.617397 6.451578 41 H 5.627216 5.708556 3.420823 5.398476 7.033817 42 H 5.097117 2.872669 3.943424 6.407545 5.614302 43 H 4.949953 5.468410 7.200700 5.791725 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998829 45 H 6.352818 6.887940 8.610018 6.898648 4.855076 46 H 4.569965 5.179303 6.204803 4.639638 3.714095 47 H 8.297603 8.730615 10.426659 8.647365 6.869666 48 H 7.045082 7.476992 8.566706 6.994253 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633694 6.827456 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761328 4.310904 6.813609 4.518748 4.991475 22 C 6.653455 7.303322 1.365162 8.000752 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807557 1.474510 9.259005 9.174059 25 C 4.884928 4.335529 7.259163 5.552321 5.060296 26 C 9.119631 9.163916 2.508819 10.482844 10.526053 27 C 8.102186 7.584425 2.482817 9.406187 8.956627 28 C 10.312642 10.156691 3.777598 11.669499 11.532985 29 C 9.421286 8.751567 3.760971 10.708815 10.114358 30 C 10.451527 9.975821 4.268980 11.775850 11.350080 31 C 11.800747 11.197004 5.702742 13.111175 12.562356 32 H 2.730161 3.848707 4.308639 3.954469 4.809369 33 H 4.129682 4.489619 3.621863 5.458313 5.741267 34 H 2.886230 4.123278 4.772283 4.158205 5.112105 35 H 4.556608 3.852607 4.095673 5.578566 5.003816 36 H 3.369183 3.012596 5.347119 4.151951 3.854502 37 H 4.537837 4.636413 4.297589 5.499072 5.579844 38 H 4.018977 2.901427 4.941875 5.074519 4.220425 39 H 3.346728 1.082510 6.629621 3.863828 2.145742 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700243 4.808445 7.078001 4.385742 5.369795 43 H 7.573003 8.342652 2.208949 8.908598 9.588879 44 H 5.769254 4.883560 7.970896 6.332159 5.513934 45 H 9.243962 9.555123 2.738251 10.607675 10.889874 46 H 7.337900 6.623292 2.669538 8.598775 7.985535 47 H 11.244601 11.186992 4.651642 12.609346 12.561418 48 H 9.757905 8.831085 4.627893 10.992482 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059399 8.842054 0.000000 24 C 7.796860 2.536422 9.799522 0.000000 25 C 2.090657 7.685056 5.603401 7.941584 0.000000 26 C 8.858026 3.024204 11.097965 1.399388 9.079910 27 C 7.926445 3.767810 9.757177 1.398642 7.711969 28 C 9.884321 4.405457 12.201772 2.419770 9.893019 29 C 9.056015 4.948763 10.991058 2.419813 8.649382 30 C 9.976899 5.208546 12.156853 2.794630 9.699927 31 C 11.201789 6.618674 13.431962 4.228409 10.773493 32 H 4.947217 4.215794 4.824633 5.691174 6.037782 33 H 3.195666 3.839066 6.118455 4.637761 3.873897 34 H 2.645965 4.605478 5.097896 6.031654 4.138473 35 H 6.406643 4.861298 5.736611 4.900054 6.528371 36 H 6.159564 5.777532 4.329351 6.398918 6.583052 37 H 7.008451 4.625877 5.935972 5.362740 7.594564 38 H 3.697148 5.684931 5.120543 5.623552 3.160192 39 H 4.698336 7.295130 3.367642 7.440010 4.282996 40 H 5.025316 8.494591 2.159903 9.968127 6.297054 41 H 5.777233 9.439750 2.140102 9.853653 5.528266 42 H 1.080585 6.936331 5.163050 8.177404 3.149564 43 H 7.617156 1.079287 9.813018 2.940813 8.493911 44 H 3.135119 8.509976 6.189963 8.513129 1.080679 45 H 9.031746 2.727612 11.339840 2.159958 9.481572 46 H 7.302347 4.030903 8.852348 2.142500 6.975270 47 H 10.748591 5.065559 13.191734 3.402125 10.819583 48 H 9.362605 5.889198 11.143590 3.402376 8.723604 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141409 8.073276 7.518858 8.387845 33 H 5.731791 4.917648 6.823786 6.153589 7.008348 34 H 7.067717 6.470546 8.280245 7.775378 8.595861 35 H 6.224282 4.701956 7.166601 5.886424 7.024681 36 H 7.680930 6.375551 8.741100 7.614155 8.715062 37 H 6.504487 5.571589 7.605642 6.821224 7.746786 38 H 6.955616 5.255145 7.803166 6.327471 7.532601 39 H 8.826252 7.037801 9.711297 8.112410 9.396687 40 H 11.132489 10.224392 12.368133 11.554378 12.564778 41 H 11.230627 9.507898 12.165841 10.588778 11.876846 42 H 9.167958 8.470895 10.274715 9.656087 10.499851 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651651 8.133065 10.353612 8.948770 10.033925 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327289 3.265162 0.000000 34 H 9.959649 2.608900 1.777350 0.000000 35 H 8.271465 3.056879 4.254531 4.738789 0.000000 36 H 9.999289 2.498745 4.718846 4.533594 1.773682 37 H 9.061952 2.475385 4.855804 4.874970 1.772259 38 H 8.700259 4.038326 2.603662 3.470057 3.477682 39 H 10.548639 4.311495 4.531878 4.585638 3.549688 40 H 13.927019 4.477943 6.132911 4.635490 6.447287 41 H 13.026641 5.789067 6.596795 6.113126 5.568032 42 H 11.771238 4.910167 3.575967 2.545160 6.840901 43 H 6.623869 5.149574 4.681485 5.390046 5.915655 44 H 11.009851 6.969150 4.770590 5.190582 7.126344 45 H 4.580013 6.836089 5.939925 7.091090 6.682261 46 H 4.595033 5.574949 4.423399 5.960549 3.854233 47 H 2.673218 8.949863 7.714410 9.121550 8.182241 48 H 2.673265 8.047484 6.637815 8.294730 6.107493 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980928 4.814118 0.000000 39 H 3.163264 4.707230 2.416141 0.000000 40 H 4.955232 6.143324 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428772 7.184703 4.526896 5.369506 4.672739 43 H 6.811778 5.584845 6.680558 8.355610 9.334184 44 H 7.266027 8.341990 3.683773 4.666415 7.111653 45 H 7.984710 6.706408 7.484890 9.329377 11.167915 46 H 5.552121 4.969927 4.337127 6.019850 9.470251 47 H 9.723129 8.513981 8.835238 10.768341 13.269633 48 H 7.863738 7.240208 6.406058 8.085240 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244333 0.000000 43 H 10.484358 7.601765 0.000000 44 H 5.792650 4.165204 9.321240 0.000000 45 H 11.664990 9.218117 2.253673 10.135902 0.000000 46 H 8.490695 7.914088 4.778579 7.370135 4.288527 47 H 13.215800 11.090508 4.696740 11.287946 2.452413 48 H 10.533783 10.054226 6.327489 8.902313 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989528339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2164 1037. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 724. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000002928 -0.000002092 2 9 0.000000432 -0.000002156 -0.000000344 3 9 -0.000000252 0.000001304 0.000000376 4 8 -0.000000326 0.000001384 0.000000594 5 7 0.000000084 -0.000000935 0.000002857 6 7 0.000000201 -0.000000206 -0.000001437 7 7 -0.000000209 0.000000407 0.000003618 8 7 0.000000060 -0.000000915 0.000005073 9 7 -0.000000394 0.000002198 -0.000000616 10 6 0.000000002 0.000000046 0.000000186 11 6 0.000000086 -0.000000268 -0.000001538 12 6 0.000000190 -0.000001228 0.000001329 13 6 -0.000000049 0.000000433 0.000000246 14 6 -0.000000099 0.000001037 -0.000002600 15 6 0.000000124 -0.000001046 -0.000001517 16 6 0.000000073 -0.000000706 -0.000000118 17 6 -0.000000337 0.000001869 0.000000609 18 6 0.000000274 -0.000001168 -0.000001598 19 6 0.000000092 -0.000000445 -0.000000025 20 6 -0.000000489 0.000002174 0.000000619 21 6 0.000000244 -0.000001713 0.000003835 22 6 0.000000558 -0.000002618 -0.000001977 23 6 -0.000000190 0.000001029 0.000000325 24 6 0.000000099 -0.000000452 -0.000001430 25 6 -0.000000290 0.000000310 0.000005017 26 6 0.000000275 -0.000001251 -0.000001751 27 6 -0.000000180 0.000001032 -0.000000800 28 6 0.000000176 -0.000000572 -0.000001569 29 6 -0.000000301 0.000001753 -0.000000688 30 6 -0.000000135 0.000000914 -0.000000939 31 6 -0.000000260 0.000001612 -0.000000842 32 1 0.000000313 -0.000001258 -0.000001871 33 1 0.000000207 -0.000001337 0.000001377 34 1 0.000000405 -0.000002315 0.000000968 35 1 -0.000000274 0.000001914 -0.000002317 36 1 -0.000000186 0.000001465 -0.000002617 37 1 0.000000010 0.000000639 -0.000003808 38 1 -0.000000315 0.000001485 0.000001719 39 1 -0.000000554 0.000002762 0.000000757 40 1 0.000000262 -0.000001359 -0.000000262 41 1 -0.000000648 0.000003330 0.000000864 42 1 0.000000394 -0.000002804 0.000003512 43 1 0.000000724 -0.000003554 -0.000002146 44 1 -0.000000410 0.000001161 0.000005853 45 1 0.000000529 -0.000002434 -0.000002132 46 1 -0.000000313 0.000001707 -0.000000639 47 1 0.000000281 -0.000001229 -0.000001791 48 1 -0.000000542 0.000002929 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 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= -3.50D-11 DEPred=-4.70D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.14993814D-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: 0.89182 0.10818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 0.00000 1.89008 A36 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0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.621531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742069 2.564966 2 9 0 -3.544096 -1.096317 1.742065 3 9 0 -7.012061 -1.095467 -1.396310 4 8 0 -0.865232 0.259269 -1.277705 5 7 0 -2.115877 2.041384 0.698011 6 7 0 1.541444 -1.027591 0.241457 7 7 0 -1.825209 2.732968 -0.428552 8 7 0 -3.466583 3.760629 0.715344 9 7 0 8.631467 0.989058 -1.646319 10 6 0 -1.554565 -0.222009 -0.147391 11 6 0 -0.891107 -1.573622 0.259093 12 6 0 -1.418870 0.803653 1.001177 13 6 0 -3.034123 -0.459188 -0.479891 14 6 0 -0.807393 -2.533719 -0.931437 15 6 0 0.474805 -1.398860 0.874064 16 6 0 -3.958746 -0.882452 0.470406 17 6 0 -3.520397 -0.262417 -1.771218 18 6 0 2.647329 -0.984032 1.066491 19 6 0 -5.295153 -1.103967 0.198063 20 6 0 -4.854914 -0.471512 -2.097409 21 6 0 -3.096840 2.668745 1.361322 22 6 0 2.403783 -1.338296 2.362195 23 6 0 -5.719126 -0.888648 -1.101630 24 6 0 3.943464 -0.568810 0.499212 25 6 0 -2.662901 3.751178 -0.373868 26 6 0 5.124093 -0.627920 1.248152 27 6 0 4.002220 -0.102773 -0.818193 28 6 0 6.330492 -0.227884 0.702078 29 6 0 5.204164 0.298902 -1.375143 30 6 0 6.375559 0.238887 -0.615461 31 6 0 7.623711 0.653815 -1.186141 32 1 0 -1.536246 -2.013690 1.023191 33 1 0 -0.361598 1.030408 1.145505 34 1 0 -1.833014 0.414642 1.929558 35 1 0 -0.149578 -2.126538 -1.698743 36 1 0 -1.795147 -2.698590 -1.365869 37 1 0 -0.410386 -3.497911 -0.606856 38 1 0 -1.056857 1.213265 -1.356941 39 1 0 -2.821390 0.056167 -2.533925 40 1 0 -5.975929 -1.431734 0.973049 41 1 0 -5.224416 -0.316797 -3.103700 42 1 0 -3.499220 2.303508 2.295322 43 1 0 3.089957 -1.379073 3.194278 44 1 0 -2.689078 4.508823 -1.144035 45 1 0 5.108157 -0.995882 2.267410 46 1 0 3.089259 -0.058964 -1.398338 47 1 0 7.239663 -0.278068 1.289782 48 1 0 5.240073 0.660318 -2.396338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099204 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302761 8.709153 3.123452 4.796149 7 N 5.967290 4.725418 6.518965 2.786001 1.353484 8 N 7.173812 4.964886 6.372689 4.795706 2.186438 9 N 9.345741 12.809148 15.783780 9.531829 11.050280 10 C 3.869019 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690732 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086965 6.386124 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029059 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229186 9.969033 4.402174 5.654825 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352475 4.138058 4.650951 21 C 5.973852 3.810603 6.091205 4.213088 1.340094 22 C 1.716314 5.985013 10.141176 5.146605 5.883797 23 C 7.483054 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608319 11.130764 5.192948 6.600625 25 C 7.102593 5.362079 6.591703 4.030132 2.090827 26 C 4.703768 8.694875 12.429723 6.560417 7.735955 27 C 4.972217 8.030501 11.074026 4.902480 6.657882 28 C 6.076777 9.967108 13.534388 7.478991 8.745899 29 C 6.288667 9.391256 12.295563 6.070308 7.804948 30 C 6.760815 10.283008 13.476594 7.271041 8.779447 31 C 8.190625 11.677212 14.741437 8.498600 10.016733 32 H 2.769236 2.321597 6.056539 3.303139 4.109177 33 H 3.306468 3.873905 7.430265 2.592344 2.073600 34 H 3.422985 2.290405 6.337536 3.353696 2.059856 35 H 4.374093 4.941990 6.946095 2.526165 5.194452 36 H 4.778498 3.909649 5.457758 3.101846 5.179751 37 H 3.805957 4.594042 7.069448 3.843608 5.940973 38 H 5.231911 4.596125 6.387194 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333644 3.858011 40 H 6.916781 2.572489 2.607779 5.834776 5.199826 41 H 8.356736 5.187733 2.591752 4.761155 5.447664 42 H 5.871827 3.444839 6.125458 4.887057 2.129260 43 H 2.452044 6.797024 11.099762 6.190825 6.710557 44 H 8.040144 6.362250 7.082365 4.626337 3.132084 45 H 4.433534 8.668769 12.662245 7.058655 7.992162 46 H 4.901231 7.412128 10.154359 3.969109 5.991626 47 H 6.775762 10.824211 14.525662 8.518805 9.656923 48 H 7.110882 9.867816 12.417634 6.219882 8.098910 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670813 12.634155 0.000000 10 C 3.222644 2.980635 4.501281 10.366712 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562876 2.435465 3.608121 10.394849 1.545835 13 C 4.666824 3.413790 4.407092 11.812873 1.534895 14 C 3.026738 5.387656 7.028655 10.100153 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506867 4.293176 4.675512 12.903354 2.568647 17 C 5.500781 3.694420 4.729777 12.216775 2.550087 18 C 1.380419 6.004568 7.746937 6.860199 4.439606 19 C 6.837162 5.211068 5.222600 14.203283 3.858652 20 C 6.833222 4.715176 5.267833 13.572738 3.841501 21 C 6.035783 2.196547 1.321441 12.223765 3.607116 22 C 2.310345 6.499833 7.948103 7.763299 4.817949 23 C 7.385057 5.360198 5.476415 14.483162 4.324182 24 C 2.458987 6.711190 8.584844 5.385873 5.546773 25 C 6.394668 1.319648 1.353653 11.696631 4.131091 26 C 3.742798 7.899348 9.661416 4.826412 6.834967 27 C 2.834354 6.492470 8.547551 4.827817 5.598397 28 C 4.877159 8.749881 10.577858 3.505768 7.930684 29 C 4.217641 7.498853 9.567421 3.506602 6.889059 30 C 5.070201 8.573679 10.537621 2.591244 7.957284 31 C 6.469863 9.704581 11.673155 1.157465 9.278298 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945205 2.741992 4.156931 9.416539 2.159467 34 H 4.039392 3.306868 3.916439 11.073491 2.190108 35 H 2.798503 5.294896 7.175589 9.317534 2.829825 36 H 4.063076 5.511922 6.989038 11.063078 2.770564 37 H 3.260637 6.391976 7.985922 10.147338 3.500255 38 H 3.785166 1.939528 4.073108 9.695237 1.941838 39 H 5.283143 3.548272 4.969614 11.525019 2.716205 40 H 7.563693 6.044642 5.772682 15.036533 4.718822 41 H 7.581040 5.292645 5.856661 13.993381 4.713444 42 H 6.381447 3.225870 2.149558 12.822553 4.015814 43 H 3.352698 7.361564 8.691942 7.729667 5.837562 44 H 7.104138 2.100440 2.149791 11.865739 4.966003 45 H 4.102063 8.321303 9.927712 5.627697 7.128955 46 H 2.454159 5.734751 7.876294 5.645876 4.812125 47 H 5.842128 9.705200 11.457083 3.487609 8.911063 48 H 4.846324 7.621435 9.751941 3.488861 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823987 4.481740 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442303 5.911485 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843547 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630146 6.128943 5.435023 22 C 3.915957 4.588353 6.198476 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182696 6.521384 24 C 4.943722 5.557900 7.046800 5.336504 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168892 6.702295 8.340929 6.600394 4.727597 27 C 5.221935 5.789640 7.053482 5.390242 4.121437 28 C 7.359263 7.823435 9.441746 7.676891 5.974097 29 C 6.582508 7.054520 8.321392 6.660289 5.505286 30 C 7.540191 7.980326 9.436515 7.705971 6.302365 31 C 8.919210 9.304573 10.739040 9.017137 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119115 35 H 2.165341 4.181709 3.547711 1.089622 2.745670 36 H 2.173325 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779309 3.761192 39 H 3.766053 3.875919 2.128356 3.651255 4.959475 40 H 5.136660 5.075878 3.422148 5.617401 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943426 6.407548 5.614300 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024070 7.292691 6.998828 45 H 6.352817 6.887942 8.610019 6.898644 4.855075 46 H 4.569966 5.179286 6.204800 4.639646 3.714096 47 H 8.297602 8.730612 10.426659 8.647363 6.869665 48 H 7.045082 7.476977 8.566703 6.994259 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827456 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761331 4.310906 6.813603 4.518751 4.991478 22 C 6.653453 7.303323 1.365162 8.000750 8.563181 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908485 7.807558 1.474510 9.259003 9.174060 25 C 4.884930 4.335531 7.259159 5.552324 5.060299 26 C 9.119629 9.163918 2.508819 10.482843 10.526054 27 C 8.102183 7.584426 2.482817 9.406185 8.956628 28 C 10.312641 10.156692 3.777598 11.669498 11.532987 29 C 9.421283 8.751567 3.760971 10.708814 10.114359 30 C 10.451525 9.975822 4.268980 11.775848 11.350082 31 C 11.800745 11.197005 5.702742 13.111173 12.562358 32 H 2.730161 3.848705 4.308639 3.954467 4.809367 33 H 4.129682 4.489619 3.621858 5.458313 5.741267 34 H 2.886228 4.123277 4.772279 4.158204 5.112104 35 H 4.556613 3.852612 4.095672 5.578572 5.003821 36 H 3.369188 3.012596 5.347119 4.151957 3.854504 37 H 4.537839 4.636414 4.297591 5.499074 5.579845 38 H 4.018978 2.901429 4.941875 5.074520 4.220427 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700246 4.808447 7.077994 4.385745 5.369798 43 H 7.573000 8.342653 2.208949 8.908595 9.588879 44 H 5.769257 4.883562 7.970892 6.332162 5.513938 45 H 9.243961 9.555125 2.738251 10.607674 10.889875 46 H 7.337896 6.623291 2.669538 8.598773 7.985536 47 H 11.244600 11.186995 4.651642 12.609345 12.561420 48 H 9.757902 8.831085 4.627893 10.992480 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059403 8.842053 0.000000 24 C 7.796851 2.536422 9.799522 0.000000 25 C 2.090657 7.685055 5.603404 7.941576 0.000000 26 C 8.858021 3.024205 11.097966 1.399388 9.079907 27 C 7.926427 3.767810 9.757177 1.398642 7.711952 28 C 9.884313 4.405457 12.201773 2.419770 9.893013 29 C 9.055996 4.948762 10.991058 2.419813 8.649363 30 C 9.976884 5.208546 12.156854 2.794630 9.699913 31 C 11.201773 6.618674 13.431963 4.228409 10.773478 32 H 4.947219 4.215794 4.824631 5.691174 6.037783 33 H 3.195665 3.839066 6.118456 4.637753 3.873897 34 H 2.645965 4.605476 5.097895 6.031647 4.138473 35 H 6.406644 4.861296 5.736617 4.900053 6.528371 36 H 6.159566 5.777532 4.329356 6.398919 6.583052 37 H 7.008452 4.625877 5.935973 5.362744 7.594564 38 H 3.697148 5.684933 5.120544 5.623549 3.160192 39 H 4.698338 7.295132 3.367642 7.440012 4.282998 40 H 5.025319 8.494588 2.159903 9.968125 6.297056 41 H 5.777236 9.439750 2.140102 9.853655 5.528270 42 H 1.080585 6.936328 5.163054 8.177394 3.149564 43 H 7.617153 1.079287 9.813016 2.940813 8.493911 44 H 3.135119 8.509975 6.189966 8.513121 1.080679 45 H 9.031747 2.727613 11.339840 2.159958 9.481575 46 H 7.302324 4.030903 8.852348 2.142500 6.975247 47 H 10.748586 5.065559 13.191734 3.402125 10.819580 48 H 9.362581 5.889197 11.143591 3.402376 8.723578 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073276 7.518858 8.387845 33 H 5.731788 4.917633 6.823781 6.153574 7.008337 34 H 7.067714 6.470534 8.280240 7.775366 8.595852 35 H 6.224279 4.701960 7.166599 5.886428 7.024682 36 H 7.680929 6.375554 8.741099 7.614159 8.715063 37 H 6.504487 5.571599 7.605643 6.821233 7.746791 38 H 6.955617 5.255137 7.803166 6.327462 7.532597 39 H 8.826255 7.037802 9.711300 8.112412 9.396689 40 H 11.132487 10.224390 12.368131 11.554375 12.564776 41 H 11.230630 9.507900 12.165844 10.588781 11.876849 42 H 9.167952 8.470877 10.274707 9.656068 10.499837 43 H 2.913648 4.308258 4.247041 5.307078 5.284608 44 H 9.651649 8.133047 10.353606 8.948749 10.033911 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327277 3.265163 0.000000 34 H 9.959640 2.608901 1.777350 0.000000 35 H 8.271466 3.056879 4.254528 4.738788 0.000000 36 H 9.999290 2.498746 4.718845 4.533595 1.773681 37 H 9.061959 2.475384 4.855803 4.874970 1.772259 38 H 8.700254 4.038326 2.603663 3.470057 3.477681 39 H 10.548641 4.311493 4.531879 4.585637 3.549691 40 H 13.927017 4.477942 6.132911 4.635489 6.447293 41 H 13.026645 5.789065 6.596795 6.113125 5.568038 42 H 11.771221 4.910170 3.575966 2.545160 6.840903 43 H 6.623868 5.149574 4.681485 5.390044 5.915653 44 H 11.009835 6.969151 4.770590 5.190582 7.126344 45 H 4.580014 6.836088 5.939927 7.091091 6.682255 46 H 4.595033 5.574949 4.423379 5.960534 3.854241 47 H 2.673218 8.949862 7.714408 9.121547 8.182237 48 H 2.673265 8.047485 6.637797 8.294715 6.107500 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163260 4.707229 2.416142 0.000000 40 H 4.955239 6.143326 6.051623 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497655 4.292754 42 H 6.428777 7.184705 4.526897 5.369508 4.672743 43 H 6.811778 5.584845 6.680560 8.355612 9.334180 44 H 7.266026 8.341989 3.683772 4.666417 7.111656 45 H 7.984707 6.706404 7.484894 9.329380 11.167913 46 H 5.552127 4.969941 4.337114 6.019850 9.470248 47 H 9.723127 8.513980 8.835239 10.768344 13.269632 48 H 7.863744 7.240221 6.406046 8.085241 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244337 0.000000 43 H 10.484358 7.601761 0.000000 44 H 5.792654 4.165204 9.321240 0.000000 45 H 11.664992 9.218117 2.253675 10.135906 0.000000 46 H 8.490697 7.914067 4.778578 7.370110 4.288527 47 H 13.215803 11.090502 4.696741 11.287944 2.452413 48 H 10.533786 10.054203 6.327488 8.902286 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990879808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 772. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3541 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3428 3155. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000002896 -0.000002021 2 9 0.000000442 -0.000002166 -0.000000335 3 9 -0.000000246 0.000001308 0.000000355 4 8 -0.000000283 0.000001433 0.000000632 5 7 0.000000194 -0.000000896 0.000002752 6 7 0.000000087 -0.000000281 -0.000001429 7 7 -0.000000206 0.000000419 0.000003736 8 7 -0.000000035 -0.000000919 0.000005056 9 7 -0.000000293 0.000002190 -0.000000679 10 6 -0.000000028 0.000000069 0.000000174 11 6 0.000000128 -0.000000333 -0.000001548 12 6 0.000000178 -0.000001229 0.000001322 13 6 -0.000000021 0.000000417 0.000000311 14 6 -0.000000111 0.000001042 -0.000002575 15 6 0.000000192 -0.000001004 -0.000001615 16 6 0.000000109 -0.000000702 -0.000000152 17 6 -0.000000371 0.000001881 0.000000557 18 6 0.000000351 -0.000001090 -0.000001545 19 6 0.000000050 -0.000000464 -0.000000071 20 6 -0.000000475 0.000002186 0.000000619 21 6 0.000000148 -0.000001681 0.000003817 22 6 0.000000541 -0.000002651 -0.000002015 23 6 -0.000000176 0.000001001 0.000000363 24 6 0.000000054 -0.000000446 -0.000001415 25 6 -0.000000208 0.000000244 0.000005018 26 6 0.000000285 -0.000001214 -0.000001726 27 6 -0.000000152 0.000001014 -0.000000836 28 6 0.000000204 -0.000000485 -0.000001686 29 6 -0.000000191 0.000001704 -0.000000667 30 6 -0.000000052 0.000000920 -0.000000976 31 6 -0.000000545 0.000001559 -0.000000692 32 1 0.000000287 -0.000001270 -0.000001866 33 1 0.000000206 -0.000001354 0.000001353 34 1 0.000000405 -0.000002294 0.000000988 35 1 -0.000000285 0.000001908 -0.000002309 36 1 -0.000000201 0.000001460 -0.000002609 37 1 0.000000017 0.000000646 -0.000003820 38 1 -0.000000350 0.000001480 0.000001705 39 1 -0.000000563 0.000002789 0.000000761 40 1 0.000000278 -0.000001367 -0.000000251 41 1 -0.000000638 0.000003337 0.000000875 42 1 0.000000392 -0.000002819 0.000003528 43 1 0.000000732 -0.000003567 -0.000002133 44 1 -0.000000420 0.000001175 0.000005860 45 1 0.000000519 -0.000002381 -0.000002107 46 1 -0.000000305 0.000001656 -0.000000660 47 1 0.000000249 -0.000001188 -0.000001768 48 1 -0.000000544 0.000002859 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001588 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 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= -2.68D-11 DEPred=-1.62D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.33961702D-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: 0.11654 0.88346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 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0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.084318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742066 2.564966 2 9 0 -3.544097 -1.096319 1.742064 3 9 0 -7.012059 -1.095468 -1.396315 4 8 0 -0.865231 0.259273 -1.277702 5 7 0 -2.115880 2.041384 0.698015 6 7 0 1.541445 -1.027590 0.241457 7 7 0 -1.825212 2.732970 -0.428547 8 7 0 -3.466589 3.760626 0.715349 9 7 0 8.631470 0.989049 -1.646323 10 6 0 -1.554565 -0.222007 -0.147390 11 6 0 -0.891107 -1.573621 0.259093 12 6 0 -1.418871 0.803654 1.001180 13 6 0 -3.034123 -0.459186 -0.479891 14 6 0 -0.807392 -2.533716 -0.931438 15 6 0 0.474805 -1.398858 0.874064 16 6 0 -3.958746 -0.882452 0.470404 17 6 0 -3.520396 -0.262414 -1.771218 18 6 0 2.647330 -0.984031 1.066490 19 6 0 -5.295153 -1.103969 0.198060 20 6 0 -4.854912 -0.471511 -2.097411 21 6 0 -3.096845 2.668742 1.361325 22 6 0 2.403783 -1.338293 2.362195 23 6 0 -5.719124 -0.888648 -1.101633 24 6 0 3.943466 -0.568810 0.499212 25 6 0 -2.662906 3.751178 -0.373863 26 6 0 5.124092 -0.627912 1.248154 27 6 0 4.002223 -0.102782 -0.818197 28 6 0 6.330492 -0.227878 0.702080 29 6 0 5.204168 0.298890 -1.375147 30 6 0 6.375561 0.238883 -0.615463 31 6 0 7.623713 0.653808 -1.186144 32 1 0 -1.536245 -2.013689 1.023191 33 1 0 -0.361600 1.030410 1.145508 34 1 0 -1.833015 0.414641 1.929560 35 1 0 -0.149578 -2.126534 -1.698744 36 1 0 -1.795146 -2.698588 -1.365870 37 1 0 -0.410383 -3.497908 -0.606858 38 1 0 -1.056858 1.213268 -1.356938 39 1 0 -2.821389 0.056171 -2.533924 40 1 0 -5.975929 -1.431737 0.973045 41 1 0 -5.224414 -0.316794 -3.103702 42 1 0 -3.499225 2.303503 2.295325 43 1 0 3.089957 -1.379070 3.194278 44 1 0 -2.689083 4.508824 -1.144028 45 1 0 5.108155 -0.995866 2.267415 46 1 0 3.089263 -0.058979 -1.398344 47 1 0 7.239662 -0.278056 1.289786 48 1 0 5.240078 0.660298 -2.396346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623203 4.258279 6.295466 0.000000 5 N 5.099202 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302762 8.709153 3.123452 4.796152 7 N 5.967288 4.725417 6.518964 2.786001 1.353484 8 N 7.173810 4.964883 6.372686 4.795705 2.186438 9 N 9.345742 12.809151 15.783780 9.531830 11.050287 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690730 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912642 14 C 3.907790 4.086964 6.386123 2.814966 5.029791 15 C 1.746878 4.122685 7.829419 3.029058 4.310210 16 C 5.222995 1.354544 3.585071 3.732191 3.463637 17 C 6.261880 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229187 9.969033 4.402173 5.654827 19 C 6.521443 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352475 4.138058 4.650951 21 C 5.973850 3.810601 6.091203 4.213088 1.340094 22 C 1.716314 5.985014 10.141176 5.146603 5.883797 23 C 7.483054 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608320 11.130764 5.192948 6.600629 25 C 7.102590 5.362077 6.591701 4.030132 2.090827 26 C 4.703768 8.694876 12.429723 6.560415 7.735955 27 C 4.972217 8.030504 11.074027 4.902483 6.657892 28 C 6.076777 9.967109 13.534388 7.478990 8.745900 29 C 6.288667 9.391259 12.295564 6.070310 7.804959 30 C 6.760815 10.283011 13.476595 7.271042 8.779453 31 C 8.190625 11.677214 14.741437 8.498601 10.016741 32 H 2.769237 2.321597 6.056540 3.303139 4.109176 33 H 3.306465 3.873905 7.430265 2.592344 2.073600 34 H 3.422983 2.290405 6.337536 3.353696 2.059856 35 H 4.374095 4.941990 6.946093 2.526165 5.194452 36 H 4.778499 3.909648 5.457756 3.101847 5.179751 37 H 3.805959 4.594042 7.069447 3.843608 5.940973 38 H 5.231910 4.596125 6.387193 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858011 40 H 6.916781 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871825 3.444837 6.125456 4.887056 2.129260 43 H 2.452044 6.797025 11.099762 6.190824 6.710557 44 H 8.040141 6.362249 7.082362 4.626337 3.132084 45 H 4.433534 8.668769 12.662245 7.058653 7.992158 46 H 4.901232 7.412132 10.154360 3.969114 5.991641 47 H 6.775762 10.824212 14.525662 8.518803 9.656923 48 H 7.110882 9.867820 12.417635 6.219886 8.098925 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944926 2.249154 0.000000 9 N 7.609139 10.670821 12.634166 0.000000 10 C 3.222645 2.980635 4.501280 10.366714 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562879 2.435465 3.608121 10.394854 1.545835 13 C 4.666824 3.413790 4.407091 11.812874 1.534895 14 C 3.026737 5.387656 7.028655 10.100151 2.552841 15 C 1.294509 4.904984 6.494618 8.864854 2.558650 16 C 5.506867 4.293176 4.675510 12.903356 2.568647 17 C 5.500781 3.694420 4.729775 12.216775 2.550087 18 C 1.380420 6.004570 7.746940 6.860199 4.439606 19 C 6.837162 5.211067 5.222597 14.203284 3.858652 20 C 6.833222 4.715176 5.267831 13.572738 3.841501 21 C 6.035786 2.196547 1.321441 12.223775 3.607115 22 C 2.310345 6.499832 7.948104 7.763300 4.817949 23 C 7.385057 5.360197 5.476412 14.483162 4.324182 24 C 2.458987 6.711194 8.584850 5.385873 5.546774 25 C 6.394671 1.319648 1.353654 11.696642 4.131091 26 C 3.742799 7.899347 9.661416 4.826412 6.834966 27 C 2.834354 6.492482 8.547564 4.827817 5.598400 28 C 4.877159 8.749883 10.577861 3.505768 7.930684 29 C 4.217641 7.498865 9.567435 3.506602 6.889063 30 C 5.070201 8.573686 10.537630 2.591244 7.957286 31 C 6.469863 9.704589 11.673166 1.157465 9.278300 32 H 3.325008 4.972103 6.096205 10.932757 2.140262 33 H 2.945208 2.741992 4.156931 9.416545 2.159467 34 H 4.039394 3.306868 3.916439 11.073496 2.190109 35 H 2.798503 5.294896 7.175588 9.317532 2.829825 36 H 4.063075 5.511923 6.989037 11.063076 2.770564 37 H 3.260635 6.391977 7.985921 10.147333 3.500255 38 H 3.785167 1.939528 4.073108 9.695242 1.941838 39 H 5.283143 3.548272 4.969613 11.525019 2.716205 40 H 7.563694 6.044641 5.772679 15.036535 4.718822 41 H 7.581040 5.292645 5.856659 13.993380 4.713444 42 H 6.381450 3.225870 2.149558 12.822563 4.015813 43 H 3.352698 7.361563 8.691943 7.729668 5.837562 44 H 7.104141 2.100440 2.149791 11.865751 4.966003 45 H 4.102064 8.321298 9.927707 5.627697 7.128953 46 H 2.454158 5.734767 7.876312 5.645876 4.812130 47 H 5.842128 9.705198 11.457082 3.487609 8.911062 48 H 4.846324 7.621451 9.751960 3.488861 7.211341 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823986 4.481740 17 C 3.571356 3.638557 1.393810 3.636541 4.924495 18 C 3.676961 4.442305 5.911486 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843546 5.816903 20 C 4.741256 4.799342 2.435528 4.689841 6.172157 21 C 4.906917 2.534533 3.630145 6.128942 5.435023 22 C 3.915957 4.588353 6.198476 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182695 6.521384 24 C 4.943722 5.557903 7.046801 5.336503 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168892 6.702295 8.340928 6.600395 4.727597 27 C 5.221934 5.789648 7.053484 5.390238 4.121436 28 C 7.359263 7.823436 9.441746 7.676891 5.974098 29 C 6.582508 7.054528 8.321394 6.660284 5.505286 30 C 7.540191 7.980330 9.436516 7.705969 6.302365 31 C 8.919210 9.304578 10.739042 9.017135 7.717822 32 H 1.092570 2.819872 2.630470 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762397 1.088455 2.830493 4.234385 3.119116 35 H 2.165341 4.181709 3.547710 1.089622 2.745671 36 H 2.173325 4.243843 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779309 3.761192 39 H 3.766053 3.875919 2.128356 3.651255 4.959474 40 H 5.136660 5.075878 3.422148 5.617400 6.451577 41 H 5.627215 5.708556 3.420823 5.398477 7.033817 42 H 5.097117 2.872669 3.943425 6.407546 5.614301 43 H 4.949953 5.468409 7.200699 5.791725 3.496113 44 H 6.495968 4.465831 5.024068 7.292691 6.998828 45 H 6.352818 6.887938 8.610018 6.898648 4.855076 46 H 4.569965 5.179298 6.204803 4.639639 3.714095 47 H 8.297603 8.730612 10.426659 8.647364 6.869666 48 H 7.045082 7.476987 8.566705 6.994253 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827456 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310905 6.813605 4.518749 4.991477 22 C 6.653453 7.303322 1.365162 8.000750 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908486 7.807557 1.474510 9.259004 9.174060 25 C 4.884928 4.335530 7.259161 5.552322 5.060298 26 C 9.119630 9.163917 2.508819 10.482843 10.526054 27 C 8.102186 7.584426 2.482817 9.406187 8.956629 28 C 10.312641 10.156692 3.777598 11.669498 11.532987 29 C 9.421286 8.751568 3.760971 10.708815 10.114360 30 C 10.451526 9.975822 4.268980 11.775849 11.350082 31 C 11.800746 11.197005 5.702742 13.111174 12.562358 32 H 2.730161 3.848706 4.308639 3.954468 4.809368 33 H 4.129682 4.489619 3.621860 5.458313 5.741267 34 H 2.886229 4.123277 4.772280 4.158205 5.112105 35 H 4.556611 3.852610 4.095672 5.578570 5.003819 36 H 3.369186 3.012596 5.347119 4.151955 3.854503 37 H 4.537839 4.636413 4.297590 5.499073 5.579845 38 H 4.018978 2.901428 4.941876 5.074520 4.220426 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700244 4.808446 7.077997 4.385743 5.369796 43 H 7.573001 8.342652 2.208949 8.908596 9.588879 44 H 5.769255 4.883561 7.970894 6.332160 5.513936 45 H 9.243961 9.555124 2.738251 10.607673 10.889874 46 H 7.337899 6.623293 2.669538 8.598775 7.985537 47 H 11.244600 11.186993 4.651642 12.609345 12.561419 48 H 9.757905 8.831086 4.627893 10.992482 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059401 8.842053 0.000000 24 C 7.796856 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603402 7.941581 0.000000 26 C 8.858022 3.024204 11.097965 1.399388 9.079907 27 C 7.926439 3.767810 9.757178 1.398642 7.711964 28 C 9.884316 4.405457 12.201773 2.419770 9.893015 29 C 9.056009 4.948763 10.991059 2.419813 8.649376 30 C 9.976892 5.208546 12.156854 2.794630 9.699921 31 C 11.201782 6.618674 13.431963 4.228409 10.773488 32 H 4.947218 4.215794 4.824631 5.691174 6.037783 33 H 3.195665 3.839065 6.118456 4.637757 3.873897 34 H 2.645965 4.605476 5.097895 6.031650 4.138473 35 H 6.406643 4.861296 5.736615 4.900053 6.528371 36 H 6.159565 5.777532 4.329354 6.398918 6.583052 37 H 7.008451 4.625877 5.935972 5.362742 7.594563 38 H 3.697148 5.684932 5.120543 5.623551 3.160192 39 H 4.698337 7.295131 3.367642 7.440011 4.282997 40 H 5.025317 8.494589 2.159903 9.968126 6.297054 41 H 5.777235 9.439750 2.140102 9.853655 5.528268 42 H 1.080585 6.936328 5.163052 8.177398 3.149564 43 H 7.617153 1.079287 9.813016 2.940813 8.493910 44 H 3.135119 8.509975 6.189964 8.513126 1.080679 45 H 9.031743 2.727612 11.339840 2.159958 9.481570 46 H 7.302340 4.030903 8.852349 2.142500 6.975264 47 H 10.748586 5.065559 13.191734 3.402125 10.819580 48 H 9.362597 5.889198 11.143592 3.402376 8.723596 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806694 6.141409 8.073276 7.518857 8.387845 33 H 5.731787 4.917643 6.823783 6.153584 7.008343 34 H 7.067714 6.470541 8.280241 7.775373 8.595857 35 H 6.224281 4.701956 7.166600 5.886424 7.024680 36 H 7.680930 6.375551 8.741100 7.614155 8.715062 37 H 6.504488 5.571592 7.605643 6.821226 7.746788 38 H 6.955616 5.255143 7.803166 6.327469 7.532600 39 H 8.826254 7.037803 9.711299 8.112412 9.396689 40 H 11.132488 10.224391 12.368132 11.554377 12.564777 41 H 11.230629 9.507900 12.165843 10.588781 11.876848 42 H 9.167953 8.470888 10.274709 9.656080 10.499844 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651649 8.133060 10.353609 8.948764 10.033920 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327283 3.265163 0.000000 34 H 9.959645 2.608901 1.777350 0.000000 35 H 8.271464 3.056879 4.254529 4.738789 0.000000 36 H 9.999289 2.498745 4.718845 4.533595 1.773681 37 H 9.061954 2.475385 4.855803 4.874970 1.772259 38 H 8.700257 4.038326 2.603662 3.470057 3.477681 39 H 10.548641 4.311494 4.531879 4.585638 3.549690 40 H 13.927019 4.477942 6.132911 4.635490 6.447291 41 H 13.026644 5.789066 6.596795 6.113126 5.568036 42 H 11.771230 4.910169 3.575966 2.545160 6.840902 43 H 6.623869 5.149574 4.681484 5.390043 5.915654 44 H 11.009845 6.969150 4.770590 5.190582 7.126344 45 H 4.580013 6.836089 5.939923 7.091087 6.682259 46 H 4.595033 5.574948 4.423393 5.960544 3.854233 47 H 2.673218 8.949863 7.714407 9.121546 8.182240 48 H 2.673265 8.047484 6.637809 8.294724 6.107493 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163261 4.707229 2.416142 0.000000 40 H 4.955237 6.143325 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497654 4.292754 42 H 6.428775 7.184704 4.526896 5.369508 4.672740 43 H 6.811778 5.584845 6.680559 8.355611 9.334181 44 H 7.266026 8.341989 3.683773 4.666416 7.111654 45 H 7.984710 6.706409 7.484891 9.329379 11.167913 46 H 5.552121 4.969930 4.337124 6.019851 9.470251 47 H 9.723129 8.513982 8.835238 10.768343 13.269632 48 H 7.863738 7.240211 6.406055 8.085242 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244335 0.000000 43 H 10.484358 7.601761 0.000000 44 H 5.792652 4.165204 9.321240 0.000000 45 H 11.664991 9.218113 2.253674 10.135901 0.000000 46 H 8.490697 7.914081 4.778579 7.370129 4.288527 47 H 13.215801 11.090502 4.696740 11.287943 2.452413 48 H 10.533786 10.054218 6.327489 8.902306 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990388369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1277 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000633 -0.000002925 -0.000002063 2 9 0.000000406 -0.000002139 -0.000000439 3 9 -0.000000288 0.000001308 0.000000360 4 8 -0.000000287 0.000001415 0.000000590 5 7 -0.000000028 -0.000000825 0.000002932 6 7 0.000000074 -0.000000219 -0.000001419 7 7 -0.000000168 0.000000354 0.000003566 8 7 0.000000010 -0.000001029 0.000005263 9 7 -0.000000443 0.000002178 -0.000000604 10 6 -0.000000028 0.000000098 0.000000151 11 6 0.000000131 -0.000000360 -0.000001540 12 6 0.000000194 -0.000001230 0.000001332 13 6 -0.000000139 0.000000402 0.000000236 14 6 -0.000000103 0.000001010 -0.000002621 15 6 0.000000290 -0.000001017 -0.000001568 16 6 0.000000174 -0.000000717 -0.000000010 17 6 -0.000000337 0.000001866 0.000000591 18 6 0.000000229 -0.000001135 -0.000001625 19 6 0.000000130 -0.000000449 0.000000033 20 6 -0.000000412 0.000002202 0.000000586 21 6 0.000000200 -0.000001703 0.000003829 22 6 0.000000545 -0.000002664 -0.000001926 23 6 -0.000000222 0.000001019 0.000000283 24 6 0.000000164 -0.000000442 -0.000001393 25 6 -0.000000193 0.000000313 0.000004928 26 6 0.000000282 -0.000001283 -0.000001710 27 6 -0.000000177 0.000001071 -0.000000875 28 6 0.000000136 -0.000000615 -0.000001476 29 6 -0.000000346 0.000001764 -0.000000717 30 6 -0.000000186 0.000000920 -0.000001002 31 6 -0.000000134 0.000001664 -0.000000872 32 1 0.000000283 -0.000001260 -0.000001859 33 1 0.000000223 -0.000001352 0.000001359 34 1 0.000000400 -0.000002305 0.000000972 35 1 -0.000000290 0.000001912 -0.000002292 36 1 -0.000000189 0.000001471 -0.000002599 37 1 0.000000004 0.000000660 -0.000003812 38 1 -0.000000339 0.000001471 0.000001726 39 1 -0.000000560 0.000002764 0.000000773 40 1 0.000000255 -0.000001362 -0.000000243 41 1 -0.000000654 0.000003327 0.000000870 42 1 0.000000436 -0.000002765 0.000003444 43 1 0.000000742 -0.000003565 -0.000002137 44 1 -0.000000419 0.000001201 0.000005823 45 1 0.000000530 -0.000002419 -0.000002163 46 1 -0.000000304 0.000001691 -0.000000635 47 1 0.000000310 -0.000001221 -0.000001777 48 1 -0.000000535 0.000002918 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000020 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 4.55D-13 DEPred=-1.08D-11 R=-4.19D-02 Trust test=-4.19D-02 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.09330824D-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: 0.93498 0.06502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000005 0.000004 NO Predicted change in Energy=-9.367985D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742073 2.564964 2 9 0 -3.544095 -1.096316 1.742065 3 9 0 -7.012062 -1.095465 -1.396308 4 8 0 -0.865232 0.259269 -1.277706 5 7 0 -2.115876 2.041383 0.698012 6 7 0 1.541444 -1.027591 0.241457 7 7 0 -1.825209 2.732967 -0.428552 8 7 0 -3.466581 3.760629 0.715347 9 7 0 8.631467 0.989059 -1.646318 10 6 0 -1.554565 -0.222009 -0.147392 11 6 0 -0.891108 -1.573623 0.259091 12 6 0 -1.418869 0.803652 1.001177 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807393 -2.533719 -0.931439 15 6 0 0.474804 -1.398861 0.874063 16 6 0 -3.958746 -0.882451 0.470406 17 6 0 -3.520398 -0.262416 -1.771218 18 6 0 2.647329 -0.984033 1.066490 19 6 0 -5.295153 -1.103966 0.198064 20 6 0 -4.854915 -0.471511 -2.097408 21 6 0 -3.096838 2.668745 1.361324 22 6 0 2.403782 -1.338299 2.362194 23 6 0 -5.719126 -0.888647 -1.101629 24 6 0 3.943464 -0.568810 0.499212 25 6 0 -2.662900 3.751178 -0.373866 26 6 0 5.124091 -0.627913 1.248155 27 6 0 4.002221 -0.102779 -0.818195 28 6 0 6.330490 -0.227877 0.702082 29 6 0 5.204165 0.298896 -1.375144 30 6 0 6.375559 0.238888 -0.615460 31 6 0 7.623711 0.653816 -1.186140 32 1 0 -1.536247 -2.013690 1.023189 33 1 0 -0.361597 1.030407 1.145504 34 1 0 -1.833012 0.414641 1.929557 35 1 0 -0.149578 -2.126538 -1.698745 36 1 0 -1.795147 -2.698590 -1.365872 37 1 0 -0.410386 -3.497911 -0.606858 38 1 0 -1.056858 1.213265 -1.356942 39 1 0 -2.821391 0.056167 -2.533925 40 1 0 -5.975929 -1.431732 0.973050 41 1 0 -5.224418 -0.316796 -3.103699 42 1 0 -3.499216 2.303507 2.295325 43 1 0 3.089957 -1.379077 3.194277 44 1 0 -2.689078 4.508823 -1.144033 45 1 0 5.108154 -0.995870 2.267414 46 1 0 3.089261 -0.058975 -1.398342 47 1 0 7.239660 -0.278055 1.289787 48 1 0 5.240075 0.660307 -2.396342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623206 4.258279 6.295466 0.000000 5 N 5.099205 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709153 3.123452 4.796148 7 N 5.967292 4.725417 6.518964 2.786001 1.353484 8 N 7.173812 4.964885 6.372690 4.795706 2.186438 9 N 9.345742 12.809147 15.783781 9.531829 11.050278 10 C 3.869020 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690733 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086966 6.386125 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969033 4.402174 5.654824 19 C 6.521442 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650951 21 C 5.973852 3.810602 6.091206 4.213088 1.340094 22 C 1.716314 5.985012 10.141175 5.146606 5.883797 23 C 7.483053 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130764 5.192949 6.600624 25 C 7.102594 5.362078 6.591703 4.030132 2.090827 26 C 4.703768 8.694872 12.429723 6.560416 7.735950 27 C 4.972217 8.030501 11.074027 4.902482 6.657884 28 C 6.076777 9.967106 13.534388 7.478990 8.745894 29 C 6.288667 9.391256 12.295564 6.070309 7.804950 30 C 6.760815 10.283007 13.476595 7.271041 8.779445 31 C 8.190625 11.677210 14.741438 8.498600 10.016732 32 H 2.769236 2.321597 6.056539 3.303139 4.109177 33 H 3.306469 3.873905 7.430265 2.592344 2.073600 34 H 3.422985 2.290404 6.337536 3.353696 2.059856 35 H 4.374093 4.941991 6.946097 2.526165 5.194452 36 H 4.778498 3.909651 5.457759 3.101845 5.179751 37 H 3.805956 4.594043 7.069449 3.843608 5.940973 38 H 5.231913 4.596125 6.387193 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333644 3.858011 40 H 6.916779 2.572489 2.607778 5.834776 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871826 3.444839 6.125460 4.887057 2.129260 43 H 2.452044 6.797023 11.099761 6.190826 6.710558 44 H 8.040145 6.362249 7.082364 4.626337 3.132084 45 H 4.433534 8.668766 12.662244 7.058654 7.992155 46 H 4.901232 7.412129 10.154361 3.969112 5.991632 47 H 6.775762 10.824208 14.525662 8.518804 9.656917 48 H 7.110882 9.867816 12.417636 6.219884 8.098914 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670813 12.634153 0.000000 10 C 3.222644 2.980635 4.501281 10.366711 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562875 2.435465 3.608121 10.394847 1.545835 13 C 4.666824 3.413790 4.407093 11.812873 1.534895 14 C 3.026738 5.387656 7.028656 10.100154 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506866 4.293175 4.675512 12.903354 2.568647 17 C 5.500781 3.694420 4.729778 12.216776 2.550087 18 C 1.380419 6.004568 7.746935 6.860199 4.439605 19 C 6.837162 5.211067 5.222600 14.203283 3.858652 20 C 6.833222 4.715176 5.267834 13.572739 3.841501 21 C 6.035781 2.196547 1.321441 12.223763 3.607116 22 C 2.310345 6.499834 7.948103 7.763300 4.817949 23 C 7.385057 5.360197 5.476416 14.483162 4.324182 24 C 2.458987 6.711190 8.584843 5.385873 5.546773 25 C 6.394667 1.319648 1.353654 11.696631 4.131091 26 C 3.742799 7.899344 9.661409 4.826412 6.834965 27 C 2.834354 6.492474 8.547554 4.827817 5.598398 28 C 4.877159 8.749878 10.577852 3.505768 7.930683 29 C 4.217641 7.498856 9.567423 3.506602 6.889060 30 C 5.070201 8.573678 10.537619 2.591244 7.957284 31 C 6.469863 9.704581 11.673153 1.157465 9.278297 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945203 2.741992 4.156931 9.416537 2.159467 34 H 4.039390 3.306868 3.916439 11.073489 2.190108 35 H 2.798503 5.294896 7.175590 9.317534 2.829826 36 H 4.063076 5.511922 6.989039 11.063078 2.770564 37 H 3.260638 6.391976 7.985922 10.147339 3.500255 38 H 3.785166 1.939528 4.073109 9.695238 1.941838 39 H 5.283144 3.548272 4.969616 11.525021 2.716205 40 H 7.563693 6.044641 5.772682 15.036533 4.718822 41 H 7.581041 5.292645 5.856663 13.993382 4.713444 42 H 6.381445 3.225870 2.149558 12.822550 4.015815 43 H 3.352698 7.361566 8.691942 7.729668 5.837563 44 H 7.104138 2.100440 2.149791 11.865739 4.966003 45 H 4.102064 8.321297 9.927702 5.627697 7.128953 46 H 2.454158 5.734758 7.876301 5.645876 4.812128 47 H 5.842128 9.705194 11.457074 3.487609 8.911061 48 H 4.846324 7.621441 9.751947 3.488861 7.211337 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442302 5.911485 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906918 2.534532 3.630147 6.128943 5.435022 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521384 24 C 4.943722 5.557898 7.046800 5.336504 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168892 6.702291 8.340928 6.600396 4.727597 27 C 5.221934 5.789641 7.053483 5.390240 4.121436 28 C 7.359263 7.823431 9.441745 7.676893 5.974098 29 C 6.582508 7.054520 8.321392 6.660287 5.505286 30 C 7.540191 7.980324 9.436515 7.705971 6.302365 31 C 8.919210 9.304571 10.739040 9.017137 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779309 3.761193 39 H 3.766052 3.875919 2.128356 3.651255 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097118 2.872669 3.943427 6.407548 5.614299 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998828 45 H 6.352818 6.887936 8.610017 6.898648 4.855076 46 H 4.569965 5.179290 6.204801 4.639641 3.714095 47 H 8.297603 8.730607 10.426658 8.647366 6.869666 48 H 7.045082 7.476979 8.566704 6.994256 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761331 4.310908 6.813601 4.518751 4.991480 22 C 6.653452 7.303323 1.365162 8.000749 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908484 7.807558 1.474511 9.259003 9.174060 25 C 4.884929 4.335532 7.259159 5.552323 5.060300 26 C 9.119628 9.163918 2.508820 10.482842 10.526054 27 C 8.102184 7.584427 2.482817 9.406186 8.956630 28 C 10.312639 10.156692 3.777598 11.669497 11.532987 29 C 9.421284 8.751568 3.760971 10.708814 10.114361 30 C 10.451525 9.975823 4.268980 11.775848 11.350083 31 C 11.800744 11.197006 5.702742 13.111173 12.562359 32 H 2.730160 3.848705 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621856 5.458312 5.741267 34 H 2.886228 4.123277 4.772277 4.158204 5.112105 35 H 4.556614 3.852613 4.095672 5.578573 5.003823 36 H 3.369190 3.012596 5.347119 4.151959 3.854504 37 H 4.537840 4.636414 4.297592 5.499074 5.579845 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700247 4.808449 7.077991 4.385747 5.369800 43 H 7.572999 8.342653 2.208949 8.908594 9.588879 44 H 5.769256 4.883562 7.970892 6.332161 5.513938 45 H 9.243959 9.555125 2.738252 10.607672 10.889875 46 H 7.337897 6.623293 2.669538 8.598774 7.985538 47 H 11.244598 11.186994 4.651642 12.609343 12.561420 48 H 9.757903 8.831087 4.627893 10.992481 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059404 8.842053 0.000000 24 C 7.796848 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603403 7.941575 0.000000 26 C 8.858015 3.024204 11.097965 1.399388 9.079903 27 C 7.926429 3.767810 9.757178 1.398642 7.711955 28 C 9.884307 4.405457 12.201772 2.419770 9.893009 29 C 9.055997 4.948763 10.991059 2.419813 8.649366 30 C 9.976882 5.208546 12.156854 2.794630 9.699912 31 C 11.201770 6.618674 13.431963 4.228409 10.773477 32 H 4.947219 4.215794 4.824630 5.691174 6.037783 33 H 3.195664 3.839066 6.118456 4.637751 3.873897 34 H 2.645965 4.605475 5.097895 6.031645 4.138473 35 H 6.406645 4.861295 5.736619 4.900053 6.528372 36 H 6.159567 5.777532 4.329357 6.398919 6.583052 37 H 7.008452 4.625877 5.935974 5.362745 7.594564 38 H 3.697149 5.684934 5.120544 5.623550 3.160193 39 H 4.698340 7.295132 3.367642 7.440013 4.282999 40 H 5.025319 8.494587 2.159903 9.968125 6.297055 41 H 5.777238 9.439751 2.140102 9.853656 5.528270 42 H 1.080585 6.936326 5.163056 8.177390 3.149564 43 H 7.617152 1.079287 9.813016 2.940813 8.493912 44 H 3.135119 8.509976 6.189966 8.513121 1.080679 45 H 9.031738 2.727612 11.339839 2.159958 9.481567 46 H 7.302330 4.030903 8.852349 2.142500 6.975255 47 H 10.748578 5.065559 13.191734 3.402125 10.819573 48 H 9.362585 5.889198 11.143592 3.402376 8.723584 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141409 8.073277 7.518858 8.387845 33 H 5.731783 4.917634 6.823777 6.153575 7.008335 34 H 7.067709 6.470534 8.280235 7.775366 8.595850 35 H 6.224281 4.701957 7.166601 5.886426 7.024682 36 H 7.680931 6.375552 8.741101 7.614157 8.715063 37 H 6.504491 5.571597 7.605647 6.821231 7.746792 38 H 6.955616 5.255140 7.803164 6.327465 7.532597 39 H 8.826255 7.037804 9.711301 8.112413 9.396690 40 H 11.132486 10.224390 12.368130 11.554376 12.564775 41 H 11.230630 9.507902 12.165844 10.588783 11.876850 42 H 9.167945 8.470878 10.274700 9.656068 10.499833 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651644 8.133052 10.353602 8.948753 10.033911 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327275 3.265164 0.000000 34 H 9.959637 2.608901 1.777350 0.000000 35 H 8.271466 3.056879 4.254527 4.738788 0.000000 36 H 9.999290 2.498746 4.718844 4.533596 1.773681 37 H 9.061960 2.475384 4.855803 4.874969 1.772259 38 H 8.700254 4.038326 2.603663 3.470057 3.477681 39 H 10.548643 4.311493 4.531879 4.585637 3.549692 40 H 13.927017 4.477942 6.132911 4.635489 6.447294 41 H 13.026646 5.789064 6.596795 6.113125 5.568040 42 H 11.771218 4.910170 3.575965 2.545160 6.840904 43 H 6.623869 5.149574 4.681486 5.390043 5.915652 44 H 11.009835 6.969151 4.770590 5.190582 7.126345 45 H 4.580014 6.836090 5.939920 7.091084 6.682258 46 H 4.595033 5.574948 4.423383 5.960537 3.854236 47 H 2.673218 8.949863 7.714402 9.121541 8.182240 48 H 2.673265 8.047484 6.637799 8.294716 6.107496 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163259 4.707229 2.416142 0.000000 40 H 4.955241 6.143327 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497655 4.292754 42 H 6.428778 7.184705 4.526897 5.369510 4.672744 43 H 6.811777 5.584844 6.680561 8.355613 9.334179 44 H 7.266025 8.341989 3.683773 4.666418 7.111655 45 H 7.984710 6.706410 7.484891 9.329380 11.167911 46 H 5.552122 4.969935 4.337120 6.019852 9.470250 47 H 9.723130 8.513985 8.835237 10.768344 13.269630 48 H 7.863740 7.240217 6.406050 8.085244 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244339 0.000000 43 H 10.484358 7.601759 0.000000 44 H 5.792654 4.165204 9.321242 0.000000 45 H 11.664992 9.218106 2.253673 10.135899 0.000000 46 H 8.490699 7.914071 4.778579 7.370119 4.288527 47 H 13.215803 11.090492 4.696740 11.287937 2.452413 48 H 10.533789 10.054206 6.327489 8.902294 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991048852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1624 723. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000633 -0.000002913 -0.000002008 2 9 0.000000400 -0.000002157 -0.000000429 3 9 -0.000000285 0.000001298 0.000000345 4 8 -0.000000268 0.000001439 0.000000610 5 7 0.000000083 -0.000000857 0.000002896 6 7 -0.000000006 -0.000000319 -0.000001391 7 7 -0.000000202 0.000000412 0.000003703 8 7 -0.000000046 -0.000001015 0.000005199 9 7 -0.000000419 0.000002159 -0.000000621 10 6 -0.000000044 0.000000082 0.000000158 11 6 0.000000144 -0.000000386 -0.000001532 12 6 0.000000199 -0.000001247 0.000001352 13 6 -0.000000109 0.000000399 0.000000281 14 6 -0.000000119 0.000001045 -0.000002588 15 6 0.000000306 -0.000000949 -0.000001681 16 6 0.000000248 -0.000000695 -0.000000020 17 6 -0.000000367 0.000001874 0.000000547 18 6 0.000000324 -0.000001113 -0.000001573 19 6 0.000000023 -0.000000471 -0.000000057 20 6 -0.000000392 0.000002210 0.000000578 21 6 0.000000176 -0.000001687 0.000003765 22 6 0.000000532 -0.000002636 -0.000001974 23 6 -0.000000204 0.000001006 0.000000377 24 6 0.000000131 -0.000000453 -0.000001400 25 6 -0.000000156 0.000000304 0.000004891 26 6 0.000000266 -0.000001237 -0.000001723 27 6 -0.000000158 0.000001046 -0.000000858 28 6 0.000000164 -0.000000574 -0.000001562 29 6 -0.000000314 0.000001739 -0.000000705 30 6 -0.000000167 0.000000895 -0.000000962 31 6 -0.000000212 0.000001663 -0.000000835 32 1 0.000000281 -0.000001264 -0.000001862 33 1 0.000000214 -0.000001349 0.000001347 34 1 0.000000405 -0.000002291 0.000000982 35 1 -0.000000285 0.000001908 -0.000002305 36 1 -0.000000203 0.000001465 -0.000002603 37 1 0.000000014 0.000000653 -0.000003822 38 1 -0.000000348 0.000001465 0.000001705 39 1 -0.000000567 0.000002780 0.000000768 40 1 0.000000272 -0.000001369 -0.000000239 41 1 -0.000000651 0.000003332 0.000000875 42 1 0.000000415 -0.000002796 0.000003476 43 1 0.000000741 -0.000003557 -0.000002132 44 1 -0.000000431 0.000001197 0.000005853 45 1 0.000000529 -0.000002411 -0.000002135 46 1 -0.000000305 0.000001690 -0.000000642 47 1 0.000000290 -0.000001217 -0.000001777 48 1 -0.000000535 0.000002901 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001589 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 0.000000030 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 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.45382888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19711353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 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0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.552361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742056 2.564964 2 9 0 -3.544097 -1.096324 1.742058 3 9 0 -7.012054 -1.095470 -1.396326 4 8 0 -0.865230 0.259290 -1.277696 5 7 0 -2.115890 2.041384 0.698030 6 7 0 1.541448 -1.027587 0.241454 7 7 0 -1.825226 2.732977 -0.428528 8 7 0 -3.466614 3.760614 0.715371 9 7 0 8.631481 0.989018 -1.646332 10 6 0 -1.554565 -0.221999 -0.147388 11 6 0 -0.891104 -1.573614 0.259089 12 6 0 -1.418875 0.803655 1.001188 13 6 0 -3.034121 -0.459181 -0.479893 14 6 0 -0.807388 -2.533705 -0.931445 15 6 0 0.474807 -1.398851 0.874061 16 6 0 -3.958745 -0.882453 0.470399 17 6 0 -3.520393 -0.262405 -1.771220 18 6 0 2.647332 -0.984026 1.066489 19 6 0 -5.295150 -1.103973 0.198051 20 6 0 -4.854908 -0.471503 -2.097416 21 6 0 -3.096862 2.668730 1.361342 22 6 0 2.403784 -1.338286 2.362194 23 6 0 -5.719121 -0.888648 -1.101641 24 6 0 3.943470 -0.568811 0.499209 25 6 0 -2.662929 3.751179 -0.373840 26 6 0 5.124090 -0.627876 1.248166 27 6 0 4.002236 -0.102827 -0.818214 28 6 0 6.330491 -0.227850 0.702089 29 6 0 5.204182 0.298838 -1.375167 30 6 0 6.375569 0.238867 -0.615469 31 6 0 7.623723 0.653783 -1.186152 32 1 0 -1.536243 -2.013686 1.023185 33 1 0 -0.361604 1.030415 1.145516 34 1 0 -1.833016 0.414636 1.929566 35 1 0 -0.149574 -2.126518 -1.698750 36 1 0 -1.795142 -2.698576 -1.365879 37 1 0 -0.410377 -3.497896 -0.606869 38 1 0 -1.056863 1.213283 -1.356929 39 1 0 -2.821386 0.056186 -2.533924 40 1 0 -5.975927 -1.431746 0.973034 41 1 0 -5.224408 -0.316784 -3.103707 42 1 0 -3.499239 2.303482 2.295339 43 1 0 3.089957 -1.379064 3.194278 44 1 0 -2.689111 4.508828 -1.144001 45 1 0 5.108146 -0.995792 2.267439 46 1 0 3.089281 -0.059051 -1.398371 47 1 0 7.239655 -0.277998 1.289806 48 1 0 5.240099 0.660212 -2.396377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623198 4.258278 6.295467 0.000000 5 N 5.099194 3.602080 6.180502 2.939984 0.000000 6 N 2.557090 5.302764 8.709153 3.123455 4.796162 7 N 5.967282 4.725411 6.518960 2.786003 1.353484 8 N 7.173801 4.964871 6.372674 4.795706 2.186438 9 N 9.345742 12.809158 15.783783 9.531837 11.050317 10 C 3.869015 2.879703 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358856 2.392052 3.842001 12 C 3.690722 2.945399 6.374826 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912640 14 C 3.907794 4.086962 6.386119 2.814969 5.029791 15 C 1.746878 4.122685 7.829418 3.029057 4.310211 16 C 5.222994 1.354544 3.585071 3.732191 3.463633 17 C 6.261879 3.610971 3.609189 2.750567 3.657494 18 C 2.535244 6.229189 9.969033 4.402173 5.654834 19 C 6.521443 2.334567 2.343047 4.864207 4.500105 20 C 7.398972 4.104898 2.352476 4.138059 4.650950 21 C 5.973841 3.810590 6.091196 4.213088 1.340094 22 C 1.716314 5.985014 10.141175 5.146600 5.883796 23 C 7.483053 3.586152 1.342122 4.990893 4.980680 24 C 3.981810 7.608324 11.130765 5.192950 6.600643 25 C 7.102583 5.362067 6.591690 4.030132 2.090826 26 C 4.703768 8.694874 12.429722 6.560411 7.735949 27 C 4.972218 8.030515 11.074030 4.902497 6.657935 28 C 6.076777 9.967110 13.534387 7.478988 8.745902 29 C 6.288668 9.391270 12.295567 6.070323 7.805003 30 C 6.760816 10.283017 13.476596 7.271047 8.779477 31 C 8.190626 11.677221 14.741439 8.498607 10.016768 32 H 2.769238 2.321596 6.056539 3.303139 4.109173 33 H 3.306459 3.873905 7.430265 2.592340 2.073600 34 H 3.422973 2.290405 6.337540 3.353696 2.059856 35 H 4.374097 4.941988 6.946089 2.526169 5.194455 36 H 4.778502 3.909645 5.457752 3.101851 5.179751 37 H 3.805964 4.594040 7.069444 3.843611 5.940973 38 H 5.231907 4.596122 6.387190 0.976271 2.455636 39 H 6.478651 4.487161 4.492454 2.333647 3.858013 40 H 6.916781 2.572490 2.607778 5.834776 5.199821 41 H 8.356735 5.187732 2.591753 4.761157 5.447664 42 H 5.871814 3.444824 6.125450 4.887055 2.129260 43 H 2.452043 6.797026 11.099762 6.190820 6.710556 44 H 8.040135 6.362238 7.082349 4.626337 3.132083 45 H 4.433534 8.668763 12.662242 7.058643 7.992133 46 H 4.901233 7.412148 10.154366 3.969138 5.991705 47 H 6.775762 10.824209 14.525660 8.518797 9.656913 48 H 7.110883 9.867835 12.417640 6.219906 8.098986 6 7 8 9 10 6 N 0.000000 7 N 5.091681 0.000000 8 N 6.944938 2.249155 0.000000 9 N 7.609139 10.670856 12.634211 0.000000 10 C 3.222649 2.980634 4.501277 10.366722 0.000000 11 C 2.493144 4.460059 5.940996 10.043771 1.559572 12 C 3.562887 2.435465 3.608120 10.394873 1.545835 13 C 4.666826 3.413787 4.407083 11.812880 1.534895 14 C 3.026733 5.387658 7.028651 10.100143 2.552842 15 C 1.294509 4.904987 6.494619 8.864854 2.558650 16 C 5.506869 4.293171 4.675498 12.903362 2.568647 17 C 5.500781 3.694418 4.729769 12.216779 2.550087 18 C 1.380420 6.004578 7.746950 6.860199 4.439608 19 C 6.837163 5.211062 5.222583 14.203289 3.858651 20 C 6.833222 4.715173 5.267822 13.572741 3.841501 21 C 6.035796 2.196547 1.321441 12.223811 3.607113 22 C 2.310345 6.499833 7.948105 7.763301 4.817948 23 C 7.385057 5.360193 5.476400 14.483166 4.324182 24 C 2.458987 6.711211 8.584870 5.385873 5.546778 25 C 6.394683 1.319648 1.353654 11.696686 4.131088 26 C 3.742801 7.899343 9.661414 4.826412 6.834964 27 C 2.834352 6.492530 8.547618 4.827817 5.598414 28 C 4.877161 8.749886 10.577868 3.505767 7.930684 29 C 4.217640 7.498916 9.567494 3.506602 6.889076 30 C 5.070201 8.573714 10.537666 2.591244 7.957293 31 C 6.469863 9.704621 11.673207 1.157465 9.278307 32 H 3.325008 4.972101 6.096197 10.932756 2.140261 33 H 2.945218 2.741991 4.156933 9.416566 2.159467 34 H 4.039399 3.306868 3.916438 11.073512 2.190110 35 H 2.798499 5.294901 7.175588 9.317523 2.829826 36 H 4.063072 5.511924 6.989032 11.063068 2.770565 37 H 3.260629 6.391978 7.985917 10.147319 3.500256 38 H 3.785176 1.939531 4.073110 9.695260 1.941837 39 H 5.283144 3.548273 4.969610 11.525023 2.716206 40 H 7.563695 6.044635 5.772664 15.036540 4.718822 41 H 7.581040 5.292643 5.856652 13.993382 4.713444 42 H 6.381457 3.225870 2.149558 12.822596 4.015810 43 H 3.352698 7.361564 8.691945 7.729670 5.837561 44 H 7.104155 2.100440 2.149791 11.865800 4.966000 45 H 4.102068 8.321275 9.927680 5.627696 7.128946 46 H 2.454154 5.734841 7.876389 5.645876 4.812153 47 H 5.842130 9.705190 11.457075 3.487609 8.911059 48 H 4.846322 7.621522 9.752042 3.488861 7.211359 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904736 3.076669 0.000000 15 C 1.508127 2.907444 3.876694 2.488327 0.000000 16 C 3.151630 3.094453 1.391813 3.823984 4.481740 17 C 3.571356 3.638558 1.393810 3.636540 4.924494 18 C 3.676961 4.442309 5.911487 4.281160 2.220129 19 C 4.429437 4.394267 2.446961 4.843543 5.816902 20 C 4.741255 4.799343 2.435528 4.689838 6.172156 21 C 4.906914 2.534532 3.630139 6.128939 5.435023 22 C 3.915957 4.588352 6.198475 4.752758 2.437039 23 C 5.062658 5.077193 2.789307 5.182692 6.521384 24 C 4.943723 5.557912 7.046803 5.336499 3.586238 25 C 5.647422 3.482278 4.228020 6.576756 6.158364 26 C 6.168894 6.702289 8.340927 6.600403 4.727599 27 C 5.221932 5.789679 7.053494 5.390220 4.121435 28 C 7.359264 7.823436 9.441746 7.676895 5.974099 29 C 6.582506 7.054558 8.321403 6.660267 5.505285 30 C 7.540191 7.980346 9.436520 7.705962 6.302365 31 C 8.919210 9.304596 10.739047 9.017127 7.717823 32 H 1.092570 2.819870 2.630469 2.149937 2.108218 33 H 2.801266 1.090904 3.464563 4.149150 2.583527 34 H 2.762396 1.088455 2.830496 4.234385 3.119115 35 H 2.165341 4.181711 3.547709 1.089622 2.745671 36 H 2.173325 4.243843 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225800 2.420654 2.734205 3.779311 3.761194 39 H 3.766053 3.875921 2.128356 3.651254 4.959474 40 H 5.136659 5.075877 3.422148 5.617397 6.451577 41 H 5.627214 5.708557 3.420823 5.398475 7.033816 42 H 5.097113 2.872668 3.943419 6.407541 5.614299 43 H 4.949953 5.468407 7.200698 5.791725 3.496113 44 H 6.495967 4.465831 5.024061 7.292690 6.998831 45 H 6.352823 6.887918 8.610012 6.898665 4.855079 46 H 4.569961 5.179345 6.204818 4.639607 3.714093 47 H 8.297605 8.730603 10.426656 8.647374 6.869667 48 H 7.045078 7.477029 8.566719 6.994228 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633694 6.827456 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761320 4.310902 6.813613 4.518740 4.991473 22 C 6.653453 7.303321 1.365162 8.000750 8.563179 23 C 2.360142 2.382210 8.643345 1.383950 1.382910 24 C 7.908489 7.807559 1.474511 9.259006 9.174060 25 C 4.884918 4.335524 7.259172 5.552310 5.060290 26 C 9.119628 9.163915 2.508820 10.482842 10.526052 27 C 8.102195 7.584433 2.482817 9.406194 8.956633 28 C 10.312641 10.156691 3.777598 11.669498 11.532986 29 C 9.421295 8.751574 3.760971 10.708822 10.114364 30 C 10.451531 9.975825 4.268981 11.775853 11.350084 31 C 11.800752 11.197009 5.702743 13.111179 12.562361 32 H 2.730160 3.848706 4.308640 3.954467 4.809367 33 H 4.129682 4.489619 3.621867 5.458313 5.741267 34 H 2.886232 4.123281 4.772283 4.158208 5.112109 35 H 4.556609 3.852608 4.095671 5.578567 5.003816 36 H 3.369184 3.012594 5.347118 4.151951 3.854500 37 H 4.537837 4.636412 4.297587 5.499070 5.579842 38 H 4.018975 2.901425 4.941881 5.074517 4.220423 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700235 4.808444 7.078003 4.385734 5.369793 43 H 7.573001 8.342651 2.208950 8.908596 9.588878 44 H 5.769244 4.883553 7.970906 6.332147 5.513926 45 H 9.243956 9.555120 2.738253 10.607670 10.889871 46 H 7.337913 6.623304 2.669537 8.598786 7.985545 47 H 11.244597 11.186991 4.651643 12.609343 12.561417 48 H 9.757918 8.831096 4.627893 10.992492 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059394 8.842053 0.000000 24 C 7.796872 2.536422 9.799524 0.000000 25 C 2.090657 7.685057 5.603392 7.941601 0.000000 26 C 8.858017 3.024204 11.097964 1.399389 9.079905 27 C 7.926486 3.767812 9.757183 1.398642 7.712020 28 C 9.884320 4.405457 12.201772 2.419770 9.893023 29 C 9.056059 4.948764 10.991064 2.419813 8.649436 30 C 9.976921 5.208547 12.156857 2.794630 9.699957 31 C 11.201815 6.618675 13.431966 4.228409 10.773528 32 H 4.947211 4.215794 4.824631 5.691174 6.037778 33 H 3.195667 3.839065 6.118456 4.637769 3.873898 34 H 2.645964 4.605472 5.097899 6.031656 4.138472 35 H 6.406643 4.861297 5.736612 4.900049 6.528373 36 H 6.159560 5.777533 4.329350 6.398915 6.583049 37 H 7.008447 4.625879 5.935969 5.362736 7.594562 38 H 3.697150 5.684933 5.120540 5.623561 3.160194 39 H 4.698337 7.295130 3.367642 7.440013 4.282995 40 H 5.025307 8.494589 2.159903 9.968129 6.297042 41 H 5.777232 9.439748 2.140102 9.853655 5.528261 42 H 1.080585 6.936326 5.163046 8.177412 3.149564 43 H 7.617153 1.079287 9.813016 2.940814 8.493912 44 H 3.135118 8.509978 6.189952 8.513148 1.080679 45 H 9.031716 2.727610 11.339837 2.159959 9.481545 46 H 7.302408 4.030905 8.852357 2.142500 6.975345 47 H 10.748577 5.065558 13.191732 3.402125 10.819573 48 H 9.362666 5.889200 11.143599 3.402376 8.723680 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073278 7.518855 8.387845 33 H 5.731781 4.917680 6.823782 6.153619 7.008361 34 H 7.067706 6.470567 8.280238 7.775399 8.595869 35 H 6.224289 4.701935 7.166604 5.886405 7.024673 36 H 7.680937 6.375534 8.741103 7.614139 8.715055 37 H 6.504498 5.571564 7.605648 6.821199 7.746776 38 H 6.955614 5.255173 7.803168 6.327498 7.532616 39 H 8.826252 7.037809 9.711298 8.112419 9.396692 40 H 11.132487 10.224399 12.368132 11.554384 12.564781 41 H 11.230627 9.507903 12.165841 10.588783 11.876849 42 H 9.167946 8.470931 10.274711 9.656125 10.499870 43 H 2.913646 4.308262 4.247041 5.307082 5.284611 44 H 9.651648 8.133119 10.353618 8.948829 10.033959 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327303 3.265163 0.000000 34 H 9.959659 2.608898 1.777350 0.000000 35 H 8.271456 3.056879 4.254531 4.738789 0.000000 36 H 9.999281 2.498745 4.718846 4.533595 1.773681 37 H 9.061941 2.475385 4.855805 4.874968 1.772259 38 H 8.700275 4.038326 2.603662 3.470058 3.477685 39 H 10.548645 4.311494 4.531879 4.585641 3.549689 40 H 13.927024 4.477941 6.132912 4.635493 6.447288 41 H 13.026645 5.789065 6.596795 6.113130 5.568032 42 H 11.771260 4.910160 3.575968 2.545158 6.840900 43 H 6.623871 5.149575 4.681484 5.390039 5.915655 44 H 11.009891 6.969145 4.770590 5.190581 7.126347 45 H 4.580013 6.836094 5.939899 7.091065 6.682277 46 H 4.595033 5.574944 4.423450 5.960584 3.854196 47 H 2.673218 8.949865 7.714397 9.121535 8.182249 48 H 2.673265 8.047480 6.637856 8.294761 6.107465 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814120 0.000000 39 H 3.163261 4.707229 2.416140 0.000000 40 H 4.955233 6.143322 6.051619 4.946092 0.000000 41 H 4.522483 6.287175 4.770825 2.497654 4.292754 42 H 6.428768 7.184697 4.526897 5.369507 4.672730 43 H 6.811779 5.584846 6.680559 8.355610 9.334182 44 H 7.266023 8.341989 3.683773 4.666412 7.111640 45 H 7.984727 6.706436 7.484879 9.329375 11.167910 46 H 5.552093 4.969883 4.337173 6.019862 9.470261 47 H 9.723138 8.513996 8.835234 10.768340 13.269630 48 H 7.863714 7.240172 6.406097 8.085252 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244334 0.000000 43 H 10.484356 7.601760 0.000000 44 H 5.792642 4.165204 9.321243 0.000000 45 H 11.664988 9.218084 2.253667 10.135877 0.000000 46 H 8.490702 7.914143 4.778583 7.370213 4.288527 47 H 13.215799 11.090491 4.696739 11.287938 2.452412 48 H 10.533791 10.054281 6.327493 8.902397 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746830 0.0627170 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988672977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2581 208. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000002903 -0.000002130 2 9 0.000000393 -0.000002174 -0.000000252 3 9 -0.000000366 0.000001300 0.000000333 4 8 -0.000000427 0.000001244 0.000000521 5 7 0.000000279 -0.000001056 0.000002847 6 7 0.000000208 -0.000000013 -0.000001307 7 7 -0.000000681 0.000000391 0.000003854 8 7 0.000000104 -0.000000636 0.000004844 9 7 -0.000000501 0.000002176 -0.000000585 10 6 0.000000044 0.000000007 0.000000424 11 6 0.000000129 -0.000000194 -0.000001505 12 6 0.000000213 -0.000001133 0.000001216 13 6 0.000000002 0.000000411 0.000000144 14 6 -0.000000099 0.000001028 -0.000002603 15 6 0.000000136 -0.000001217 -0.000001584 16 6 0.000000079 -0.000000691 -0.000000173 17 6 -0.000000378 0.000001879 0.000000595 18 6 0.000000437 -0.000001264 -0.000001610 19 6 -0.000000115 -0.000000420 -0.000000230 20 6 -0.000000604 0.000002131 0.000000667 21 6 0.000000410 -0.000001997 0.000003786 22 6 0.000000588 -0.000002579 -0.000002048 23 6 0.000000170 0.000001060 0.000000515 24 6 0.000000052 -0.000000456 -0.000001433 25 6 -0.000000131 0.000000421 0.000004902 26 6 0.000000206 -0.000001275 -0.000001870 27 6 -0.000000246 0.000001045 -0.000000664 28 6 0.000000116 -0.000000633 -0.000001506 29 6 -0.000000372 0.000001782 -0.000000680 30 6 -0.000000167 0.000000896 -0.000000903 31 6 -0.000000016 0.000001701 -0.000000929 32 1 0.000000363 -0.000001279 -0.000001887 33 1 0.000000186 -0.000001339 0.000001415 34 1 0.000000395 -0.000002344 0.000000966 35 1 -0.000000276 0.000001919 -0.000002324 36 1 -0.000000211 0.000001471 -0.000002612 37 1 0.000000016 0.000000634 -0.000003826 38 1 -0.000000289 0.000001550 0.000001771 39 1 -0.000000504 0.000002758 0.000000754 40 1 0.000000314 -0.000001347 -0.000000241 41 1 -0.000000636 0.000003328 0.000000873 42 1 0.000000316 -0.000002815 0.000003648 43 1 0.000000740 -0.000003541 -0.000002155 44 1 -0.000000448 0.000001215 0.000005853 45 1 0.000000544 -0.000002501 -0.000002120 46 1 -0.000000293 0.000001739 -0.000000654 47 1 0.000000313 -0.000001263 -0.000001798 48 1 -0.000000534 0.000002985 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000096 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.68D-11 DEPred=-9.55D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.92184161D-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: 0.14354 0.85646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 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 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.965075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742053 2.564970 2 9 0 -3.544100 -1.096324 1.742061 3 9 0 -7.012055 -1.095473 -1.396326 4 8 0 -0.865230 0.259281 -1.277696 5 7 0 -2.115887 2.041385 0.698022 6 7 0 1.541447 -1.027588 0.241457 7 7 0 -1.825219 2.732974 -0.428537 8 7 0 -3.466604 3.760621 0.715356 9 7 0 8.631475 0.989030 -1.646332 10 6 0 -1.554565 -0.222003 -0.147386 11 6 0 -0.891105 -1.573616 0.259095 12 6 0 -1.418876 0.803656 1.001186 13 6 0 -3.034122 -0.459185 -0.479892 14 6 0 -0.807390 -2.533711 -0.931437 15 6 0 0.474807 -1.398852 0.874066 16 6 0 -3.958746 -0.882455 0.470401 17 6 0 -3.520392 -0.262411 -1.771220 18 6 0 2.647332 -0.984026 1.066491 19 6 0 -5.295152 -1.103974 0.198052 20 6 0 -4.854907 -0.471509 -2.097415 21 6 0 -3.096858 2.668737 1.361330 22 6 0 2.403784 -1.338283 2.362197 23 6 0 -5.719121 -0.888651 -1.101641 24 6 0 3.943468 -0.568810 0.499210 25 6 0 -2.662917 3.751180 -0.373853 26 6 0 5.124094 -0.627907 1.248154 27 6 0 4.002227 -0.102793 -0.818202 28 6 0 6.330495 -0.227878 0.702078 29 6 0 5.204172 0.298875 -1.375154 30 6 0 6.375565 0.238873 -0.615468 31 6 0 7.623718 0.653793 -1.186152 32 1 0 -1.536243 -2.013686 1.023192 33 1 0 -0.361605 1.030414 1.145516 34 1 0 -1.833020 0.414640 1.929565 35 1 0 -0.149579 -2.126526 -1.698744 36 1 0 -1.795144 -2.698585 -1.365867 37 1 0 -0.410377 -3.497901 -0.606859 38 1 0 -1.056860 1.213276 -1.356931 39 1 0 -2.821384 0.056178 -2.533923 40 1 0 -5.975928 -1.431745 0.973035 41 1 0 -5.224406 -0.316791 -3.103707 42 1 0 -3.499239 2.303493 2.295328 43 1 0 3.089958 -1.379057 3.194281 44 1 0 -2.689095 4.508828 -1.144017 45 1 0 5.108156 -0.995852 2.267418 46 1 0 3.089268 -0.058994 -1.398350 47 1 0 7.239663 -0.278051 1.289785 48 1 0 5.240084 0.660275 -2.396355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623198 4.258279 6.295466 0.000000 5 N 5.099196 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302765 8.709152 3.123452 4.796159 7 N 5.967282 4.725417 6.518964 2.786002 1.353484 8 N 7.173804 4.964881 6.372682 4.795705 2.186438 9 N 9.345742 12.809158 15.783779 9.531832 11.050306 10 C 3.869015 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690724 2.945402 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912642 14 C 3.907793 4.086961 6.386119 2.814968 5.029791 15 C 1.746878 4.122687 7.829419 3.029056 4.310211 16 C 5.222996 1.354544 3.585072 3.732191 3.463636 17 C 6.261879 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229191 9.969034 4.402171 5.654833 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650950 21 C 5.973845 3.810599 6.091200 4.213087 1.340094 22 C 1.716314 5.985017 10.141177 5.146599 5.883797 23 C 7.483055 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608325 11.130764 5.192948 6.600639 25 C 7.102584 5.362076 6.591699 4.030132 2.090827 26 C 4.703768 8.694880 12.429723 6.560413 7.735961 27 C 4.972218 8.030510 11.074026 4.902486 6.657909 28 C 6.076777 9.967115 13.534387 7.478989 8.745910 29 C 6.288668 9.391265 12.295562 6.070313 7.804978 30 C 6.760815 10.283017 13.476594 7.271043 8.779469 31 C 8.190625 11.677221 14.741436 8.498603 10.016758 32 H 2.769237 2.321597 6.056542 3.303139 4.109175 33 H 3.306458 3.873906 7.430265 2.592343 2.073600 34 H 3.422979 2.290407 6.337538 3.353696 2.059856 35 H 4.374099 4.941986 6.946086 2.526166 5.194452 36 H 4.778501 3.909642 5.457751 3.101853 5.179752 37 H 3.805963 4.594041 7.069446 3.843609 5.940973 38 H 5.231904 4.596124 6.387192 0.976271 2.455634 39 H 6.478651 4.487161 4.492454 2.333645 3.858010 40 H 6.916784 2.572489 2.607779 5.834775 5.199825 41 H 8.356736 5.187732 2.591753 4.761155 5.447663 42 H 5.871821 3.444833 6.125451 4.887055 2.129260 43 H 2.452044 6.797029 11.099764 6.190819 6.710555 44 H 8.040135 6.362248 7.082360 4.626337 3.132084 45 H 4.433534 8.668773 12.662245 7.058649 7.992159 46 H 4.901232 7.412138 10.154359 3.969119 5.991662 47 H 6.775763 10.824217 14.525662 8.518801 9.656930 48 H 7.110882 9.867827 12.417633 6.219891 8.098948 6 7 8 9 10 6 N 0.000000 7 N 5.091675 0.000000 8 N 6.944934 2.249154 0.000000 9 N 7.609139 10.670839 12.634192 0.000000 10 C 3.222648 2.980636 4.501279 10.366719 0.000000 11 C 2.493144 4.460059 5.940998 10.043772 1.559572 12 C 3.562886 2.435465 3.608121 10.394868 1.545835 13 C 4.666825 3.413790 4.407088 11.812877 1.534895 14 C 3.026734 5.387657 7.028653 10.100146 2.552841 15 C 1.294509 4.904985 6.494619 8.864854 2.558650 16 C 5.506869 4.293176 4.675507 12.903360 2.568647 17 C 5.500780 3.694420 4.729771 12.216774 2.550087 18 C 1.380420 6.004574 7.746947 6.860199 4.439607 19 C 6.837164 5.211067 5.222593 14.203287 3.858651 20 C 6.833220 4.715176 5.267826 13.572736 3.841500 21 C 6.035794 2.196546 1.321441 12.223798 3.607114 22 C 2.310345 6.499830 7.948105 7.763300 4.817947 23 C 7.385057 5.360197 5.476408 14.483162 4.324182 24 C 2.458987 6.711203 8.584862 5.385873 5.546776 25 C 6.394678 1.319648 1.353654 11.696664 4.131091 26 C 3.742799 7.899352 9.661426 4.826413 6.834967 27 C 2.834354 6.492498 8.547585 4.827817 5.598405 28 C 4.877159 8.749891 10.577875 3.505768 7.930686 29 C 4.217641 7.498884 9.567459 3.506602 6.889068 30 C 5.070201 8.573700 10.537651 2.591244 7.957290 31 C 6.469863 9.704606 11.673189 1.157465 9.278304 32 H 3.325008 4.972103 6.096203 10.932757 2.140262 33 H 2.945217 2.741991 4.156932 9.416561 2.159467 34 H 4.039401 3.306868 3.916438 11.073510 2.190109 35 H 2.798502 5.294897 7.175586 9.317529 2.829824 36 H 4.063074 5.511926 6.989035 11.063072 2.770566 37 H 3.260629 6.391978 7.985920 10.147322 3.500255 38 H 3.785170 1.939529 4.073108 9.695250 1.941838 39 H 5.283142 3.548272 4.969610 11.525017 2.716206 40 H 7.563695 6.044641 5.772675 15.036538 4.718822 41 H 7.581038 5.292644 5.856654 13.993376 4.713444 42 H 6.381458 3.225870 2.149558 12.822586 4.015811 43 H 3.352698 7.361560 8.691943 7.729669 5.837560 44 H 7.104148 2.100440 2.149791 11.865774 4.966003 45 H 4.102065 8.321298 9.927711 5.627697 7.128953 46 H 2.454158 5.734789 7.876336 5.645876 4.812137 47 H 5.842129 9.705204 11.457094 3.487609 8.911064 48 H 4.846323 7.621476 9.751990 3.488861 7.211347 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907445 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823982 4.481741 17 C 3.571356 3.638557 1.393810 3.636539 4.924494 18 C 3.676961 4.442310 5.911486 4.281161 2.220129 19 C 4.429437 4.394268 2.446961 4.843542 5.816904 20 C 4.741256 4.799342 2.435528 4.689838 6.172156 21 C 4.906916 2.534533 3.630142 6.128940 5.435025 22 C 3.915957 4.588353 6.198476 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182692 6.521385 24 C 4.943722 5.557911 7.046802 5.336500 3.586237 25 C 5.647423 3.482279 4.228026 6.576756 6.158363 26 C 6.168892 6.702300 8.340929 6.600395 4.727597 27 C 5.221934 5.789662 7.053487 5.390232 4.121436 28 C 7.359263 7.823444 9.441747 7.676889 5.974098 29 C 6.582507 7.054542 8.321396 6.660278 5.505285 30 C 7.540191 7.980342 9.436518 7.705965 6.302365 31 C 8.919210 9.304591 10.739044 9.017130 7.717822 32 H 1.092570 2.819871 2.630471 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149150 2.583526 34 H 2.762397 1.088455 2.830494 4.234386 3.119118 35 H 2.165341 4.181710 3.547706 1.089622 2.745672 36 H 2.173325 4.243844 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420653 2.734207 3.779311 3.761191 39 H 3.766053 3.875919 2.128356 3.651255 4.959473 40 H 5.136659 5.075878 3.422148 5.617396 6.451578 41 H 5.627215 5.708556 3.420823 5.398475 7.033816 42 H 5.097116 2.872669 3.943421 6.407543 5.614302 43 H 4.949953 5.468408 7.200699 5.791726 3.496113 44 H 6.495969 4.465831 5.024067 7.292691 6.998829 45 H 6.352819 6.887940 8.610018 6.898649 4.855076 46 H 4.569964 5.179315 6.204806 4.639630 3.714095 47 H 8.297603 8.730618 10.426659 8.647364 6.869666 48 H 7.045081 7.477004 8.566709 6.994245 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633695 6.827455 0.000000 19 C 1.381747 2.781373 7.990721 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761326 4.310902 6.813613 4.518746 4.991473 22 C 6.653455 7.303321 1.365162 8.000752 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908489 7.807556 1.474510 9.259006 9.174058 25 C 4.884927 4.335528 7.259167 5.552320 5.060295 26 C 9.119632 9.163915 2.508819 10.482845 10.526052 27 C 8.102189 7.584426 2.482817 9.406189 8.956627 28 C 10.312644 10.156690 3.777598 11.669500 11.532985 29 C 9.421289 8.751567 3.760971 10.708817 10.114358 30 C 10.451530 9.975821 4.268980 11.775852 11.350080 31 C 11.800750 11.197005 5.702742 13.111177 12.562356 32 H 2.730162 3.848708 4.308639 3.954469 4.809370 33 H 4.129682 4.489619 3.621866 5.458313 5.741266 34 H 2.886231 4.123278 4.772286 4.158206 5.112106 35 H 4.556606 3.852604 4.095673 5.578564 5.003812 36 H 3.369181 3.012596 5.347118 4.151949 3.854501 37 H 4.537838 4.636413 4.297586 5.499072 5.579844 38 H 4.018977 2.901427 4.941876 5.074519 4.220424 39 H 3.346728 1.082510 6.629620 3.863828 2.145742 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833552 2.163827 8.933085 3.395037 1.083093 42 H 3.700240 4.808442 7.078005 4.385739 5.369792 43 H 7.573003 8.342650 2.208949 8.908598 9.588878 44 H 5.769254 4.883559 7.970899 6.332158 5.513934 45 H 9.243963 9.555122 2.738252 10.607675 10.889873 46 H 7.337903 6.623293 2.669538 8.598777 7.985535 47 H 11.244602 11.186992 4.651642 12.609347 12.561417 48 H 9.757909 8.831086 4.627893 10.992484 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059397 8.842054 0.000000 24 C 7.796868 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603400 7.941591 0.000000 26 C 8.858031 3.024205 11.097965 1.399388 9.079914 27 C 7.926458 3.767810 9.757178 1.398642 7.711984 28 C 9.884329 4.405457 12.201773 2.419770 9.893026 29 C 9.056031 4.948763 10.991058 2.419813 8.649399 30 C 9.976911 5.208547 12.156854 2.794630 9.699939 31 C 11.201804 6.618675 13.431963 4.228409 10.773508 32 H 4.947216 4.215794 4.824633 5.691174 6.037782 33 H 3.195666 3.839065 6.118456 4.637767 3.873897 34 H 2.645964 4.605477 5.097897 6.031659 4.138473 35 H 6.406641 4.861299 5.736608 4.900052 6.528371 36 H 6.159563 5.777533 4.329350 6.398916 6.583053 37 H 7.008450 4.625877 5.935971 5.362735 7.594563 38 H 3.697148 5.684929 5.120542 5.623555 3.160192 39 H 4.698335 7.295128 3.367642 7.440009 4.282996 40 H 5.025314 8.494592 2.159903 9.968129 6.297052 41 H 5.777231 9.439748 2.140102 9.853652 5.528265 42 H 1.080585 6.936331 5.163047 8.177411 3.149565 43 H 7.617154 1.079287 9.813017 2.940813 8.493908 44 H 3.135119 8.509974 6.189962 8.513136 1.080679 45 H 9.031747 2.727613 11.339840 2.159958 9.481571 46 H 7.302363 4.030903 8.852349 2.142500 6.975288 47 H 10.748597 5.065559 13.191734 3.402125 10.819588 48 H 9.362623 5.889198 11.143591 3.402376 8.723624 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141409 8.073276 7.518857 8.387845 33 H 5.731794 4.917660 6.823792 6.153601 7.008357 34 H 7.067720 6.470554 8.280249 7.775387 8.595869 35 H 6.224283 4.701951 7.166600 5.886419 7.024678 36 H 7.680930 6.375546 8.741098 7.614150 8.715059 37 H 6.504484 5.571580 7.605637 6.821213 7.746778 38 H 6.955617 5.255152 7.803169 6.327478 7.532607 39 H 8.826251 7.037801 9.711296 8.112411 9.396687 40 H 11.132491 10.224394 12.368135 11.554380 12.564780 41 H 11.230626 9.507896 12.165839 10.588777 11.876844 42 H 9.167963 8.470907 10.274724 9.656102 10.499864 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651655 8.133080 10.353619 8.948787 10.033939 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327299 3.265162 0.000000 34 H 9.959658 2.608900 1.777350 0.000000 35 H 8.271461 3.056879 4.254532 4.738790 0.000000 36 H 9.999285 2.498744 4.718847 4.533595 1.773681 37 H 9.061944 2.475386 4.855804 4.874970 1.772258 38 H 8.700265 4.038326 2.603662 3.470057 3.477682 39 H 10.548639 4.311496 4.531879 4.585639 3.549685 40 H 13.927022 4.477943 6.132912 4.635491 6.447285 41 H 13.026640 5.789068 6.596794 6.113127 5.568028 42 H 11.771252 4.910165 3.575967 2.545159 6.840899 43 H 6.623870 5.149574 4.681482 5.390044 5.915657 44 H 11.009867 6.969150 4.770590 5.190582 7.126344 45 H 4.580014 6.836090 5.939925 7.091090 6.682263 46 H 4.595033 5.574948 4.423414 5.960559 3.854225 47 H 2.673218 8.949863 7.714414 9.121553 8.182241 48 H 2.673265 8.047483 6.637829 8.294741 6.107485 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980930 4.814118 0.000000 39 H 3.163265 4.707230 2.416140 0.000000 40 H 4.955230 6.143324 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428770 7.184701 4.526896 5.369504 4.672735 43 H 6.811779 5.584846 6.680555 8.355608 9.334185 44 H 7.266028 8.341990 3.683773 4.666415 7.111652 45 H 7.984712 6.706409 7.484889 9.329376 11.167916 46 H 5.552115 4.969915 4.337137 6.019850 9.470253 47 H 9.723129 8.513978 8.835239 10.768340 13.269635 48 H 7.863732 7.240196 6.406068 8.085241 11.896566 41 42 43 44 45 41 H 0.000000 42 H 6.244331 0.000000 43 H 10.484356 7.601764 0.000000 44 H 5.792649 4.165204 9.321237 0.000000 45 H 11.664988 9.218118 2.253673 10.135901 0.000000 46 H 8.490694 7.914103 4.778580 7.370153 4.288527 47 H 13.215798 11.090514 4.696741 11.287951 2.452413 48 H 10.533782 10.054244 6.327490 8.902336 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988755084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1647 984. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000002940 -0.000002167 2 9 0.000000405 -0.000002128 -0.000000438 3 9 -0.000000222 0.000001310 0.000000395 4 8 -0.000000311 0.000001369 0.000000542 5 7 -0.000000095 -0.000000956 0.000003039 6 7 0.000000232 -0.000000154 -0.000001428 7 7 -0.000000055 0.000000401 0.000003438 8 7 0.000000063 -0.000001040 0.000005181 9 7 -0.000000408 0.000002193 -0.000000631 10 6 0.000000019 0.000000123 0.000000173 11 6 0.000000080 -0.000000337 -0.000001463 12 6 0.000000201 -0.000001180 0.000001307 13 6 -0.000000134 0.000000434 0.000000072 14 6 -0.000000073 0.000000942 -0.000002706 15 6 0.000000209 -0.000001066 -0.000001434 16 6 0.000000038 -0.000000766 0.000000088 17 6 -0.000000344 0.000001877 0.000000612 18 6 0.000000071 -0.000001209 -0.000001713 19 6 0.000000240 -0.000000438 0.000000112 20 6 -0.000000464 0.000002179 0.000000641 21 6 0.000000254 -0.000001720 0.000003875 22 6 0.000000619 -0.000002627 -0.000001822 23 6 -0.000000275 0.000001047 0.000000141 24 6 0.000000207 -0.000000416 -0.000001394 25 6 -0.000000334 0.000000362 0.000005025 26 6 0.000000363 -0.000001259 -0.000001699 27 6 -0.000000192 0.000001092 -0.000000975 28 6 0.000000115 -0.000000621 -0.000001368 29 6 -0.000000333 0.000001721 -0.000000672 30 6 -0.000000183 0.000000952 -0.000001097 31 6 -0.000000227 0.000001619 -0.000000800 32 1 0.000000318 -0.000001226 -0.000001881 33 1 0.000000213 -0.000001342 0.000001378 34 1 0.000000389 -0.000002327 0.000000947 35 1 -0.000000291 0.000001930 -0.000002283 36 1 -0.000000168 0.000001483 -0.000002586 37 1 -0.000000020 0.000000670 -0.000003796 38 1 -0.000000309 0.000001501 0.000001744 39 1 -0.000000526 0.000002755 0.000000801 40 1 0.000000236 -0.000001370 -0.000000259 41 1 -0.000000681 0.000003326 0.000000857 42 1 0.000000409 -0.000002746 0.000003451 43 1 0.000000756 -0.000003558 -0.000002164 44 1 -0.000000393 0.000001170 0.000005811 45 1 0.000000520 -0.000002398 -0.000002153 46 1 -0.000000284 0.000001662 -0.000000622 47 1 0.000000308 -0.000001197 -0.000001782 48 1 -0.000000536 0.000002900 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005811 RMS 0.000001590 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 0.000000039 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= -3.09D-11 DEPred=-3.97D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.56455707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70327 0.29673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 0.00000 -0.00000 1.85475 A18 1.91779 0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 -0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 0.00000 2.11016 A38 2.18981 -0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 -0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 -0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 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2.10847 A73 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 -0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 -0.00000 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0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 0.00000 -0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 -0.00000 0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91216 0.00000 0.00000 0.00001 0.00001 -0.91215 D31 1.25636 0.00000 0.00000 0.00000 0.00001 1.25636 D32 -2.97870 -0.00000 0.00000 0.00000 0.00000 -2.97870 D33 -2.98155 0.00000 0.00000 0.00000 0.00000 -2.98154 D34 -0.81303 0.00000 0.00000 0.00000 0.00000 -0.81303 D35 1.23509 -0.00000 0.00000 0.00000 0.00000 1.23510 D36 1.18125 0.00000 0.00000 0.00000 0.00001 1.18126 D37 -2.93342 0.00000 0.00000 0.00000 0.00000 -2.93341 D38 -0.88529 0.00000 0.00000 0.00000 0.00000 -0.88529 D39 1.16857 0.00000 0.00000 -0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 -0.00000 -0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03989 0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 0.00000 0.00000 -0.00000 -0.00000 1.14137 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 0.00000 0.05213 D50 1.13064 -0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 0.00000 -2.00616 D52 -0.98713 0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00000 0.00000 1.12535 D55 -0.97770 -0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06679 -0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 -0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06140 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94438 -0.00000 -0.00000 0.00001 0.00001 1.94439 D64 -1.22742 -0.00000 -0.00000 0.00001 0.00001 -1.22741 D65 -2.15643 -0.00000 -0.00000 0.00001 0.00001 -2.15642 D66 0.95495 0.00000 -0.00000 0.00001 0.00001 0.95496 D67 -0.09382 -0.00000 -0.00000 0.00001 0.00001 -0.09381 D68 3.01757 0.00000 -0.00000 0.00001 0.00001 3.01758 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 -0.00000 0.00000 0.00000 0.00722 D75 0.00347 0.00000 0.00000 -0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13261 0.00000 -0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D86 -3.13377 0.00000 -0.00000 0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D89 -3.03203 -0.00000 -0.00001 -0.00000 -0.00001 -3.03204 D90 0.11024 -0.00000 -0.00001 -0.00000 -0.00001 0.11023 D91 0.11477 -0.00000 -0.00001 0.00000 -0.00001 0.11476 D92 -3.02614 -0.00000 -0.00001 0.00000 -0.00001 -3.02615 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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=-3.839672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742073 2.564962 2 9 0 -3.544096 -1.096319 1.742064 3 9 0 -7.012062 -1.095464 -1.396310 4 8 0 -0.865233 0.259272 -1.277705 5 7 0 -2.115878 2.041383 0.698015 6 7 0 1.541445 -1.027590 0.241456 7 7 0 -1.825211 2.732969 -0.428547 8 7 0 -3.466584 3.760628 0.715353 9 7 0 8.631469 0.989053 -1.646320 10 6 0 -1.554565 -0.222008 -0.147392 11 6 0 -0.891107 -1.573622 0.259089 12 6 0 -1.418870 0.803652 1.001179 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807392 -2.533717 -0.931442 15 6 0 0.474804 -1.398861 0.874061 16 6 0 -3.958746 -0.882452 0.470405 17 6 0 -3.520398 -0.262414 -1.771218 18 6 0 2.647329 -0.984032 1.066489 19 6 0 -5.295153 -1.103967 0.198062 20 6 0 -4.854915 -0.471509 -2.097409 21 6 0 -3.096840 2.668743 1.361328 22 6 0 2.403782 -1.338299 2.362193 23 6 0 -5.719126 -0.888646 -1.101630 24 6 0 3.943465 -0.568810 0.499212 25 6 0 -2.662903 3.751179 -0.373860 26 6 0 5.124089 -0.627900 1.248159 27 6 0 4.002225 -0.102793 -0.818200 28 6 0 6.330489 -0.227865 0.702086 29 6 0 5.204169 0.298880 -1.375150 30 6 0 6.375560 0.238885 -0.615461 31 6 0 7.623713 0.653811 -1.186142 32 1 0 -1.536246 -2.013691 1.023187 33 1 0 -0.361598 1.030407 1.145506 34 1 0 -1.833013 0.414638 1.929558 35 1 0 -0.149576 -2.126534 -1.698747 36 1 0 -1.795146 -2.698586 -1.365876 37 1 0 -0.410386 -3.497909 -0.606863 38 1 0 -1.056858 1.213268 -1.356939 39 1 0 -2.821391 0.056171 -2.533925 40 1 0 -5.975929 -1.431735 0.973048 41 1 0 -5.224418 -0.316792 -3.103700 42 1 0 -3.499218 2.303504 2.295329 43 1 0 3.089957 -1.379079 3.194276 44 1 0 -2.689081 4.508825 -1.144026 45 1 0 5.108150 -0.995844 2.267423 46 1 0 3.089266 -0.058999 -1.398351 47 1 0 7.239657 -0.278033 1.289795 48 1 0 5.240082 0.660280 -2.396352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099203 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709153 3.123453 4.796149 7 N 5.967290 4.725416 6.518963 2.786001 1.353484 8 N 7.173811 4.964884 6.372689 4.795706 2.186438 9 N 9.345742 12.809149 15.783782 9.531831 11.050284 10 C 3.869019 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690731 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912642 14 C 3.907789 4.086966 6.386125 2.814966 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969033 4.402175 5.654825 19 C 6.521442 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352475 4.138058 4.650951 21 C 5.973850 3.810601 6.091206 4.213088 1.340094 22 C 1.716314 5.985011 10.141175 5.146606 5.883797 23 C 7.483052 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608318 11.130765 5.192950 6.600626 25 C 7.102592 5.362077 6.591702 4.030132 2.090827 26 C 4.703768 8.694871 12.429722 6.560415 7.735945 27 C 4.972218 8.030504 11.074029 4.902487 6.657896 28 C 6.076777 9.967105 13.534388 7.478989 8.745891 29 C 6.288668 9.391259 12.295566 6.070313 7.804961 30 C 6.760815 10.283009 13.476596 7.271043 8.779450 31 C 8.190625 11.677212 14.741439 8.498602 10.016737 32 H 2.769236 2.321597 6.056538 3.303139 4.109176 33 H 3.306468 3.873905 7.430265 2.592344 2.073600 34 H 3.422984 2.290404 6.337535 3.353696 2.059856 35 H 4.374093 4.941992 6.946098 2.526166 5.194453 36 H 4.778498 3.909652 5.457759 3.101845 5.179751 37 H 3.805957 4.594043 7.069448 3.843608 5.940973 38 H 5.231912 4.596125 6.387194 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333644 3.858011 40 H 6.916779 2.572489 2.607778 5.834776 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871825 3.444838 6.125459 4.887058 2.129260 43 H 2.452044 6.797023 11.099761 6.190826 6.710558 44 H 8.040143 6.362248 7.082363 4.626337 3.132084 45 H 4.433534 8.668763 12.662243 7.058651 7.992144 46 H 4.901232 7.412134 10.154363 3.969120 5.991651 47 H 6.775762 10.824207 14.525661 8.518802 9.656910 48 H 7.110882 9.867821 12.417638 6.219891 8.098931 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670819 12.634160 0.000000 10 C 3.222645 2.980634 4.501281 10.366713 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562876 2.435465 3.608121 10.394851 1.545835 13 C 4.666824 3.413790 4.407092 11.812875 1.534895 14 C 3.026738 5.387655 7.028656 10.100152 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506867 4.293175 4.675512 12.903355 2.568647 17 C 5.500782 3.694420 4.729778 12.216777 2.550087 18 C 1.380419 6.004568 7.746936 6.860199 4.439606 19 C 6.837162 5.211066 5.222599 14.203284 3.858652 20 C 6.833223 4.715176 5.267834 13.572741 3.841501 21 C 6.035782 2.196547 1.321441 12.223769 3.607116 22 C 2.310345 6.499833 7.948102 7.763300 4.817949 23 C 7.385057 5.360197 5.476415 14.483164 4.324182 24 C 2.458987 6.711192 8.584845 5.385873 5.546774 25 C 6.394668 1.319648 1.353654 11.696638 4.131091 26 C 3.742799 7.899339 9.661404 4.826413 6.834964 27 C 2.834353 6.492487 8.547567 4.827817 5.598402 28 C 4.877160 8.749875 10.577849 3.505768 7.930682 29 C 4.217640 7.498869 9.567437 3.506602 6.889064 30 C 5.070201 8.573683 10.537625 2.591244 7.957286 31 C 6.469863 9.704587 11.673160 1.157465 9.278299 32 H 3.325008 4.972103 6.096205 10.932757 2.140261 33 H 2.945204 2.741992 4.156931 9.416541 2.159467 34 H 4.039391 3.306868 3.916439 11.073493 2.190108 35 H 2.798502 5.294896 7.175590 9.317532 2.829826 36 H 4.063075 5.511921 6.989039 11.063076 2.770564 37 H 3.260638 6.391976 7.985922 10.147336 3.500255 38 H 3.785167 1.939528 4.073109 9.695241 1.941838 39 H 5.283144 3.548273 4.969616 11.525022 2.716205 40 H 7.563693 6.044640 5.772681 15.036534 4.718822 41 H 7.581041 5.292645 5.856663 13.993384 4.713444 42 H 6.381446 3.225870 2.149558 12.822556 4.015815 43 H 3.352698 7.361566 8.691942 7.729669 5.837563 44 H 7.104139 2.100440 2.149791 11.865747 4.966003 45 H 4.102065 8.321286 9.927689 5.627697 7.128950 46 H 2.454157 5.734779 7.876323 5.645876 4.812135 47 H 5.842129 9.705187 11.457065 3.487609 8.911059 48 H 4.846323 7.621460 9.751968 3.488861 7.211343 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442302 5.911485 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906918 2.534532 3.630146 6.128943 5.435022 22 C 3.915957 4.588353 6.198476 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521384 24 C 4.943722 5.557900 7.046801 5.336504 3.586238 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168893 6.702287 8.340927 6.600399 4.727598 27 C 5.221933 5.789650 7.053486 5.390235 4.121436 28 C 7.359263 7.823429 9.441745 7.676895 5.974098 29 C 6.582507 7.054529 8.321395 6.660282 5.505285 30 C 7.540191 7.980327 9.436516 7.705970 6.302365 31 C 8.919210 9.304575 10.739042 9.017136 7.717823 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779309 3.761193 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943427 6.407548 5.614299 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495968 4.465831 5.024069 7.292691 6.998828 45 H 6.352820 6.887928 8.610015 6.898655 4.855077 46 H 4.569963 5.179305 6.204806 4.639631 3.714094 47 H 8.297604 8.730603 10.426657 8.647370 6.869666 48 H 7.045081 7.476991 8.566709 6.994248 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381746 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761330 4.310908 6.813602 4.518751 4.991480 22 C 6.653452 7.303323 1.365162 8.000749 8.563180 23 C 2.360142 2.382209 8.643345 1.383950 1.382910 24 C 7.908485 7.807559 1.474511 9.259003 9.174061 25 C 4.884928 4.335531 7.259160 5.552322 5.060299 26 C 9.119627 9.163917 2.508820 10.482841 10.526054 27 C 8.102187 7.584429 2.482817 9.406188 8.956632 28 C 10.312639 10.156692 3.777598 11.669496 11.532987 29 C 9.421287 8.751571 3.760971 10.708816 10.114363 30 C 10.451526 9.975824 4.268980 11.775849 11.350084 31 C 11.800746 11.197008 5.702742 13.111174 12.562361 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621857 5.458312 5.741267 34 H 2.886228 4.123277 4.772277 4.158203 5.112105 35 H 4.556615 3.852614 4.095671 5.578574 5.003824 36 H 3.369190 3.012595 5.347119 4.151959 3.854504 37 H 4.537839 4.636413 4.297592 5.499074 5.579845 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700246 4.808449 7.077992 4.385746 5.369800 43 H 7.572999 8.342653 2.208949 8.908594 9.588879 44 H 5.769255 4.883562 7.970893 6.332160 5.513937 45 H 9.243957 9.555123 2.738252 10.607670 10.889874 46 H 7.337902 6.623297 2.669538 8.598778 7.985541 47 H 11.244597 11.186993 4.651642 12.609342 12.561419 48 H 9.757907 8.831090 4.627893 10.992485 10.162641 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059403 8.842053 0.000000 24 C 7.796851 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603403 7.941578 0.000000 26 C 8.858010 3.024204 11.097965 1.399388 9.079897 27 C 7.926441 3.767811 9.757180 1.398642 7.711969 28 C 9.884304 4.405456 12.201772 2.419770 9.893005 29 C 9.056010 4.948763 10.991061 2.419813 8.649380 30 C 9.976887 5.208546 12.156855 2.794630 9.699918 31 C 11.201776 6.618675 13.431964 4.228409 10.773484 32 H 4.947219 4.215794 4.824630 5.691174 6.037783 33 H 3.195664 3.839065 6.118456 4.637753 3.873897 34 H 2.645965 4.605475 5.097895 6.031646 4.138473 35 H 6.406645 4.861295 5.736619 4.900052 6.528372 36 H 6.159567 5.777532 4.329357 6.398918 6.583051 37 H 7.008452 4.625878 5.935973 5.362745 7.594564 38 H 3.697149 5.684934 5.120544 5.623551 3.160193 39 H 4.698340 7.295132 3.367642 7.440013 4.282999 40 H 5.025319 8.494587 2.159903 9.968125 6.297054 41 H 5.777238 9.439750 2.140102 9.853657 5.528270 42 H 1.080585 6.936325 5.163056 8.177392 3.149564 43 H 7.617152 1.079287 9.813015 2.940813 8.493912 44 H 3.135119 8.509976 6.189965 8.513124 1.080679 45 H 9.031725 2.727611 11.339838 2.159959 9.481554 46 H 7.302350 4.030904 8.852352 2.142500 6.975278 47 H 10.748570 5.065559 13.191733 3.402125 10.819565 48 H 9.362603 5.889198 11.143595 3.402376 8.723606 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387845 33 H 5.731778 4.917645 6.823774 6.153584 7.008339 34 H 7.067706 6.470542 8.280233 7.775373 8.595853 35 H 6.224284 4.701951 7.166602 5.886420 7.024680 36 H 7.680933 6.375547 8.741102 7.614152 8.715062 37 H 6.504496 5.571589 7.605651 6.821224 7.746790 38 H 6.955613 5.255148 7.803163 6.327472 7.532600 39 H 8.826255 7.037806 9.711300 8.112416 9.396691 40 H 11.132485 10.224392 12.368130 11.554378 12.564776 41 H 11.230630 9.507904 12.165845 10.588785 11.876851 42 H 9.167940 8.470889 10.274696 9.656080 10.499838 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651639 8.133066 10.353599 8.948768 10.033917 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327280 3.265164 0.000000 34 H 9.959641 2.608901 1.777350 0.000000 35 H 8.271463 3.056879 4.254528 4.738788 0.000000 36 H 9.999288 2.498746 4.718844 4.533595 1.773681 37 H 9.061958 2.475384 4.855803 4.874969 1.772259 38 H 8.700257 4.038326 2.603663 3.470057 3.477682 39 H 10.548644 4.311492 4.531880 4.585637 3.549692 40 H 13.927018 4.477942 6.132911 4.635489 6.447295 41 H 13.026648 5.789064 6.596796 6.113125 5.568040 42 H 11.771223 4.910170 3.575965 2.545160 6.840904 43 H 6.623869 5.149574 4.681486 5.390043 5.915652 44 H 11.009842 6.969150 4.770590 5.190581 7.126345 45 H 4.580013 6.836091 5.939910 7.091076 6.682264 46 H 4.595034 5.574947 4.423401 5.960549 3.854224 47 H 2.673218 8.949864 7.714396 9.121536 8.182243 48 H 2.673265 8.047483 6.637813 8.294727 6.107487 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814118 0.000000 39 H 3.163258 4.707228 2.416143 0.000000 40 H 4.955242 6.143326 6.051622 4.946092 0.000000 41 H 4.522485 6.287178 4.770829 2.497655 4.292754 42 H 6.428778 7.184705 4.526897 5.369510 4.672743 43 H 6.811778 5.584845 6.680561 8.355612 9.334179 44 H 7.266024 8.341989 3.683773 4.666418 7.111654 45 H 7.984716 6.706421 7.484885 9.329379 11.167910 46 H 5.552113 4.969921 4.337134 6.019856 9.470253 47 H 9.723134 8.513992 8.835233 10.768343 13.269629 48 H 7.863732 7.240206 6.406062 8.085247 11.896565 41 42 43 44 45 41 H 0.000000 42 H 6.244339 0.000000 43 H 10.484358 7.601759 0.000000 44 H 5.792654 4.165204 9.321242 0.000000 45 H 11.664992 9.218094 2.253671 10.135886 0.000000 46 H 8.490702 7.914090 4.778580 7.370143 4.288527 47 H 13.215803 11.090485 4.696739 11.287928 2.452413 48 H 10.533791 10.054223 6.327491 8.902317 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990186786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2623 189. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000646 -0.000002877 -0.000001955 2 9 0.000000418 -0.000002173 -0.000000349 3 9 -0.000000303 0.000001299 0.000000331 4 8 -0.000000264 0.000001426 0.000000631 5 7 0.000000139 -0.000000838 0.000002864 6 7 -0.000000016 -0.000000364 -0.000001431 7 7 -0.000000251 0.000000439 0.000003756 8 7 -0.000000045 -0.000001009 0.000005150 9 7 -0.000000357 0.000002170 -0.000000647 10 6 -0.000000058 0.000000056 0.000000177 11 6 0.000000147 -0.000000367 -0.000001572 12 6 0.000000207 -0.000001274 0.000001329 13 6 -0.000000067 0.000000395 0.000000351 14 6 -0.000000128 0.000001076 -0.000002554 15 6 0.000000285 -0.000000953 -0.000001713 16 6 0.000000249 -0.000000660 -0.000000168 17 6 -0.000000375 0.000001875 0.000000543 18 6 0.000000390 -0.000001079 -0.000001508 19 6 -0.000000046 -0.000000477 -0.000000117 20 6 -0.000000399 0.000002209 0.000000570 21 6 0.000000138 -0.000001680 0.000003760 22 6 0.000000496 -0.000002648 -0.000002015 23 6 -0.000000152 0.000000983 0.000000474 24 6 0.000000089 -0.000000458 -0.000001412 25 6 -0.000000132 0.000000298 0.000004890 26 6 0.000000264 -0.000001243 -0.000001743 27 6 -0.000000144 0.000001050 -0.000000816 28 6 0.000000199 -0.000000538 -0.000001735 29 6 -0.000000209 0.000001763 -0.000000659 30 6 -0.000000094 0.000000896 -0.000000937 31 6 -0.000000422 0.000001607 -0.000000751 32 1 0.000000287 -0.000001281 -0.000001856 33 1 0.000000218 -0.000001350 0.000001349 34 1 0.000000412 -0.000002285 0.000000989 35 1 -0.000000286 0.000001901 -0.000002310 36 1 -0.000000208 0.000001458 -0.000002607 37 1 0.000000028 0.000000644 -0.000003827 38 1 -0.000000360 0.000001469 0.000001707 39 1 -0.000000574 0.000002793 0.000000758 40 1 0.000000289 -0.000001368 -0.000000239 41 1 -0.000000640 0.000003335 0.000000876 42 1 0.000000414 -0.000002810 0.000003481 43 1 0.000000730 -0.000003555 -0.000002129 44 1 -0.000000435 0.000001201 0.000005863 45 1 0.000000529 -0.000002438 -0.000002124 46 1 -0.000000327 0.000001715 -0.000000648 47 1 0.000000267 -0.000001242 -0.000001783 48 1 -0.000000548 0.000002911 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 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= -2.50D-11 DEPred=-3.84D-12 R= 6.51D+00 Trust test= 6.51D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.98772061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56955 0.43045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.563741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742049 2.564969 2 9 0 -3.544100 -1.096326 1.742059 3 9 0 -7.012054 -1.095474 -1.396329 4 8 0 -0.865230 0.259286 -1.277694 5 7 0 -2.115891 2.041384 0.698026 6 7 0 1.541448 -1.027587 0.241456 7 7 0 -1.825222 2.732976 -0.428531 8 7 0 -3.466611 3.760618 0.715362 9 7 0 8.631479 0.989020 -1.646335 10 6 0 -1.554565 -0.222001 -0.147386 11 6 0 -0.891104 -1.573614 0.259093 12 6 0 -1.418878 0.803656 1.001188 13 6 0 -3.034121 -0.459183 -0.479892 14 6 0 -0.807388 -2.533707 -0.931439 15 6 0 0.474807 -1.398850 0.874065 16 6 0 -3.958746 -0.882456 0.470399 17 6 0 -3.520391 -0.262408 -1.771220 18 6 0 2.647332 -0.984024 1.066490 19 6 0 -5.295151 -1.103976 0.198050 20 6 0 -4.854907 -0.471507 -2.097416 21 6 0 -3.096863 2.668734 1.361335 22 6 0 2.403784 -1.338280 2.362197 23 6 0 -5.719120 -0.888651 -1.101643 24 6 0 3.943469 -0.568810 0.499210 25 6 0 -2.662923 3.751180 -0.373847 26 6 0 5.124094 -0.627897 1.248158 27 6 0 4.002231 -0.102805 -0.818207 28 6 0 6.330494 -0.227870 0.702081 29 6 0 5.204177 0.298860 -1.375160 30 6 0 6.375567 0.238868 -0.615470 31 6 0 7.623721 0.653786 -1.186154 32 1 0 -1.536242 -2.013686 1.023190 33 1 0 -0.361607 1.030416 1.145518 34 1 0 -1.833021 0.414639 1.929566 35 1 0 -0.149577 -2.126521 -1.698746 36 1 0 -1.795143 -2.698582 -1.365870 37 1 0 -0.410375 -3.497898 -0.606862 38 1 0 -1.056861 1.213280 -1.356928 39 1 0 -2.821384 0.056183 -2.533923 40 1 0 -5.975928 -1.431749 0.973033 41 1 0 -5.224405 -0.316788 -3.103708 42 1 0 -3.499244 2.303488 2.295331 43 1 0 3.089958 -1.379054 3.194281 44 1 0 -2.689102 4.508829 -1.144009 45 1 0 5.108153 -0.995831 2.267425 46 1 0 3.089273 -0.059014 -1.398358 47 1 0 7.239662 -0.278035 1.289791 48 1 0 5.240090 0.660250 -2.396364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417731 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623196 4.258278 6.295466 0.000000 5 N 5.099193 3.602084 6.180503 2.939983 0.000000 6 N 2.557090 5.302766 8.709153 3.123453 4.796162 7 N 5.967279 4.725416 6.518963 2.786002 1.353484 8 N 7.173801 4.964878 6.372679 4.795705 2.186438 9 N 9.345742 12.809160 15.783780 9.531835 11.050315 10 C 3.869014 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690722 2.945401 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912641 14 C 3.907795 4.086961 6.386118 2.814968 5.029791 15 C 1.746878 4.122687 7.829419 3.029056 4.310211 16 C 5.222995 1.354544 3.585072 3.732191 3.463636 17 C 6.261879 3.610971 3.609189 2.750566 3.657493 18 C 2.535244 6.229192 9.969034 4.402171 5.654835 19 C 6.521445 2.334567 2.343047 4.864207 4.500107 20 C 7.398972 4.104898 2.352476 4.138058 4.650950 21 C 5.973842 3.810596 6.091198 4.213087 1.340094 22 C 1.716314 5.985017 10.141177 5.146598 5.883796 23 C 7.483054 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608327 11.130765 5.192949 6.600643 25 C 7.102582 5.362074 6.591696 4.030132 2.090827 26 C 4.703768 8.694880 12.429723 6.560412 7.735960 27 C 4.972218 8.030513 11.074027 4.902490 6.657922 28 C 6.076777 9.967115 13.534388 7.478989 8.745911 29 C 6.288668 9.391269 12.295564 6.070318 7.804991 30 C 6.760815 10.283019 13.476595 7.271045 8.779476 31 C 8.190626 11.677223 14.741437 8.498605 10.016766 32 H 2.769238 2.321597 6.056542 3.303139 4.109175 33 H 3.306456 3.873906 7.430265 2.592342 2.073600 34 H 3.422975 2.290406 6.337539 3.353696 2.059856 35 H 4.374100 4.941986 6.946085 2.526166 5.194453 36 H 4.778502 3.909642 5.457751 3.101853 5.179752 37 H 3.805966 4.594040 7.069445 3.843610 5.940973 38 H 5.231903 4.596124 6.387192 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333645 3.858010 40 H 6.916783 2.572489 2.607779 5.834776 5.199824 41 H 8.356735 5.187732 2.591753 4.761156 5.447663 42 H 5.871817 3.444830 6.125449 4.887055 2.129260 43 H 2.452043 6.797029 11.099763 6.190818 6.710555 44 H 8.040133 6.362246 7.082357 4.626338 3.132084 45 H 4.433534 8.668771 12.662245 7.058647 7.992153 46 H 4.901232 7.412143 10.154361 3.969127 5.991680 47 H 6.775762 10.824216 14.525661 8.518800 9.656928 48 H 7.110883 9.867831 12.417635 6.219898 8.098965 6 7 8 9 10 6 N 0.000000 7 N 5.091679 0.000000 8 N 6.944937 2.249154 0.000000 9 N 7.609139 10.670850 12.634205 0.000000 10 C 3.222649 2.980636 4.501278 10.366721 0.000000 11 C 2.493144 4.460059 5.940998 10.043772 1.559572 12 C 3.562888 2.435465 3.608121 10.394874 1.545835 13 C 4.666826 3.413789 4.407086 11.812879 1.534895 14 C 3.026733 5.387658 7.028652 10.100143 2.552841 15 C 1.294509 4.904986 6.494619 8.864854 2.558650 16 C 5.506870 4.293175 4.675504 12.903362 2.568647 17 C 5.500780 3.694420 4.729770 12.216776 2.550087 18 C 1.380420 6.004576 7.746949 6.860199 4.439608 19 C 6.837164 5.211066 5.222590 14.203289 3.858651 20 C 6.833221 4.715175 5.267824 13.572738 3.841501 21 C 6.035797 2.196547 1.321441 12.223809 3.607113 22 C 2.310345 6.499830 7.948105 7.763301 4.817947 23 C 7.385057 5.360196 5.476405 14.483164 4.324182 24 C 2.458987 6.711207 8.584868 5.385873 5.546778 25 C 6.394681 1.319648 1.353654 11.696677 4.131090 26 C 3.742799 7.899351 9.661425 4.826413 6.834967 27 C 2.834353 6.492512 8.547600 4.827817 5.598410 28 C 4.877160 8.749892 10.577877 3.505768 7.930687 29 C 4.217640 7.498899 9.567476 3.506602 6.889072 30 C 5.070201 8.573708 10.537661 2.591244 7.957293 31 C 6.469863 9.704615 11.673201 1.157465 9.278307 32 H 3.325008 4.972103 6.096201 10.932756 2.140262 33 H 2.945220 2.741991 4.156933 9.416568 2.159467 34 H 4.039403 3.306868 3.916438 11.073515 2.190109 35 H 2.798501 5.294898 7.175586 9.317526 2.829824 36 H 4.063073 5.511926 6.989034 11.063069 2.770566 37 H 3.260628 6.391978 7.985919 10.147318 3.500255 38 H 3.785172 1.939530 4.073108 9.695255 1.941838 39 H 5.283142 3.548272 4.969609 11.525019 2.716206 40 H 7.563696 6.044640 5.772672 15.036540 4.718822 41 H 7.581038 5.292644 5.856652 13.993377 4.713444 42 H 6.381460 3.225870 2.149558 12.822597 4.015811 43 H 3.352698 7.361559 8.691942 7.729669 5.837559 44 H 7.104152 2.100440 2.149791 11.865788 4.966003 45 H 4.102066 8.321291 9.927703 5.627697 7.128951 46 H 2.454157 5.734809 7.876358 5.645876 4.812144 47 H 5.842129 9.705202 11.457092 3.487609 8.911063 48 H 4.846323 7.621496 9.752013 3.488861 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907445 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823982 4.481741 17 C 3.571356 3.638557 1.393810 3.636539 4.924494 18 C 3.676961 4.442311 5.911487 4.281160 2.220129 19 C 4.429437 4.394268 2.446961 4.843542 5.816904 20 C 4.741256 4.799342 2.435528 4.689838 6.172156 21 C 4.906916 2.534532 3.630140 6.128939 5.435025 22 C 3.915957 4.588352 6.198475 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182691 6.521385 24 C 4.943722 5.557914 7.046803 5.336499 3.586237 25 C 5.647423 3.482279 4.228025 6.576756 6.158364 26 C 6.168893 6.702299 8.340929 6.600396 4.727598 27 C 5.221933 5.789671 7.053490 5.390227 4.121436 28 C 7.359263 7.823444 9.441748 7.676890 5.974098 29 C 6.582507 7.054551 8.321400 6.660273 5.505285 30 C 7.540191 7.980347 9.436520 7.705963 6.302365 31 C 8.919210 9.304597 10.739046 9.017128 7.717822 32 H 1.092570 2.819871 2.630471 2.149937 2.108217 33 H 2.801266 1.090904 3.464563 4.149150 2.583527 34 H 2.762397 1.088455 2.830494 4.234385 3.119118 35 H 2.165341 4.181711 3.547706 1.089622 2.745672 36 H 2.173325 4.243844 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779311 3.761191 39 H 3.766053 3.875919 2.128356 3.651255 4.959473 40 H 5.136659 5.075878 3.422148 5.617395 6.451578 41 H 5.627215 5.708556 3.420823 5.398474 7.033816 42 H 5.097115 2.872669 3.943419 6.407542 5.614302 43 H 4.949953 5.468407 7.200698 5.791726 3.496113 44 H 6.495969 4.465831 5.024066 7.292691 6.998830 45 H 6.352820 6.887935 8.610016 6.898654 4.855077 46 H 4.569963 5.179328 6.204811 4.639622 3.714094 47 H 8.297604 8.730616 10.426659 8.647366 6.869666 48 H 7.045080 7.477017 8.566713 6.994238 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633695 6.827455 0.000000 19 C 1.381747 2.781373 7.990721 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761324 4.310901 6.813615 4.518743 4.991472 22 C 6.653455 7.303320 1.365162 8.000752 8.563179 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908490 7.807557 1.474510 9.259007 9.174059 25 C 4.884925 4.335526 7.259169 5.552317 5.060293 26 C 9.119632 9.163915 2.508820 10.482845 10.526052 27 C 8.102192 7.584428 2.482817 9.406191 8.956629 28 C 10.312644 10.156690 3.777598 11.669501 11.532985 29 C 9.421292 8.751570 3.760971 10.708820 10.114360 30 C 10.451532 9.975823 4.268980 11.775853 11.350081 31 C 11.800752 11.197006 5.702743 13.111179 12.562358 32 H 2.730162 3.848708 4.308639 3.954469 4.809370 33 H 4.129682 4.489618 3.621868 5.458313 5.741266 34 H 2.886231 4.123279 4.772287 4.158207 5.112107 35 H 4.556606 3.852604 4.095672 5.578563 5.003812 36 H 3.369181 3.012596 5.347118 4.151948 3.854501 37 H 4.537837 4.636413 4.297586 5.499071 5.579843 38 H 4.018976 2.901426 4.941877 5.074518 4.220424 39 H 3.346728 1.082510 6.629620 3.863828 2.145742 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700237 4.808441 7.078007 4.385736 5.369791 43 H 7.573002 8.342650 2.208949 8.908598 9.588877 44 H 5.769251 4.883558 7.970902 6.332156 5.513932 45 H 9.243961 9.555121 2.738252 10.607674 10.889872 46 H 7.337907 6.623297 2.669538 8.598781 7.985538 47 H 11.244602 11.186991 4.651642 12.609346 12.561417 48 H 9.757913 8.831089 4.627893 10.992488 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059395 8.842054 0.000000 24 C 7.796873 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603397 7.941597 0.000000 26 C 8.858030 3.024204 11.097965 1.399388 9.079914 27 C 7.926472 3.767811 9.757180 1.398642 7.711999 28 C 9.884330 4.405457 12.201773 2.419770 9.893028 29 C 9.056045 4.948764 10.991060 2.419813 8.649416 30 C 9.976920 5.208547 12.156855 2.794630 9.699949 31 C 11.201814 6.618675 13.431964 4.228409 10.773520 32 H 4.947214 4.215794 4.824633 5.691174 6.037781 33 H 3.195667 3.839064 6.118456 4.637771 3.873898 34 H 2.645964 4.605476 5.097897 6.031661 4.138473 35 H 6.406641 4.861299 5.736607 4.900051 6.528371 36 H 6.159561 5.777533 4.329349 6.398915 6.583052 37 H 7.008449 4.625878 5.935971 5.362733 7.594563 38 H 3.697148 5.684929 5.120542 5.623557 3.160193 39 H 4.698334 7.295128 3.367642 7.440010 4.282995 40 H 5.025311 8.494592 2.159903 9.968130 6.297050 41 H 5.777230 9.439748 2.140102 9.853652 5.528264 42 H 1.080585 6.936330 5.163045 8.177415 3.149564 43 H 7.617153 1.079287 9.813017 2.940814 8.493908 44 H 3.135119 8.509974 6.189960 8.513142 1.080679 45 H 9.031740 2.727612 11.339839 2.159959 9.481564 46 H 7.302382 4.030904 8.852351 2.142500 6.975310 47 H 10.748595 5.065559 13.191734 3.402125 10.819586 48 H 9.362643 5.889198 11.143594 3.402376 8.723648 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141408 8.073277 7.518856 8.387845 33 H 5.731792 4.917671 6.823792 6.153612 7.008363 34 H 7.067718 6.470562 8.280249 7.775395 8.595873 35 H 6.224284 4.701945 7.166601 5.886413 7.024675 36 H 7.680931 6.375542 8.741099 7.614146 8.715057 37 H 6.504487 5.571572 7.605638 6.821205 7.746774 38 H 6.955617 5.255160 7.803169 6.327487 7.532611 39 H 8.826251 7.037804 9.711297 8.112413 9.396688 40 H 11.132491 10.224396 12.368135 11.554382 12.564782 41 H 11.230626 9.507898 12.165839 10.588778 11.876845 42 H 9.167962 8.470920 10.274725 9.656115 10.499872 43 H 2.913647 4.308260 4.247042 5.307080 5.284610 44 H 9.651655 8.133096 10.353622 8.948805 10.033950 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327305 3.265162 0.000000 34 H 9.959662 2.608899 1.777350 0.000000 35 H 8.271458 3.056879 4.254532 4.738790 0.000000 36 H 9.999283 2.498744 4.718847 4.533594 1.773681 37 H 9.061940 2.475385 4.855804 4.874970 1.772258 38 H 8.700270 4.038326 2.603662 3.470057 3.477682 39 H 10.548641 4.311496 4.531878 4.585639 3.549685 40 H 13.927024 4.477943 6.132912 4.635491 6.447284 41 H 13.026641 5.789068 6.596794 6.113127 5.568028 42 H 11.771262 4.910163 3.575968 2.545159 6.840899 43 H 6.623870 5.149574 4.681482 5.390042 5.915657 44 H 11.009880 6.969149 4.770590 5.190581 7.126345 45 H 4.580013 6.836091 5.939918 7.091084 6.682268 46 H 4.595033 5.574947 4.423430 5.960571 3.854214 47 H 2.673218 8.949863 7.714412 9.121551 8.182243 48 H 2.673265 8.047482 6.637844 8.294752 6.107477 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980930 4.814119 0.000000 39 H 3.163265 4.707230 2.416140 0.000000 40 H 4.955229 6.143323 6.051621 4.946092 0.000000 41 H 4.522485 6.287176 4.770826 2.497654 4.292754 42 H 6.428768 7.184700 4.526896 5.369504 4.672733 43 H 6.811779 5.584847 6.680554 8.355608 9.334185 44 H 7.266027 8.341990 3.683773 4.666414 7.111649 45 H 7.984716 6.706416 7.484885 9.329375 11.167915 46 H 5.552107 4.969902 4.337151 6.019854 9.470257 47 H 9.723131 8.513981 8.835238 10.768339 13.269635 48 H 7.863725 7.240184 6.406080 8.085245 11.896569 41 42 43 44 45 41 H 0.000000 42 H 6.244330 0.000000 43 H 10.484356 7.601763 0.000000 44 H 5.792647 4.165204 9.321237 0.000000 45 H 11.664988 9.218111 2.253671 10.135894 0.000000 46 H 8.490696 7.914121 4.778581 7.370176 4.288527 47 H 13.215798 11.090512 4.696740 11.287949 2.452413 48 H 10.533784 10.054262 6.327491 8.902361 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988060907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000589 -0.000002999 -0.000002179 2 9 0.000000413 -0.000002130 -0.000000403 3 9 -0.000000238 0.000001320 0.000000396 4 8 -0.000000341 0.000001352 0.000000526 5 7 0.000000023 -0.000001028 0.000002971 6 7 0.000000231 -0.000000073 -0.000001365 7 7 -0.000000242 0.000000350 0.000003463 8 7 0.000000150 -0.000000890 0.000005098 9 7 -0.000000429 0.000002224 -0.000000613 10 6 0.000000055 0.000000094 0.000000227 11 6 0.000000096 -0.000000295 -0.000001451 12 6 0.000000187 -0.000001177 0.000001291 13 6 -0.000000077 0.000000433 0.000000097 14 6 -0.000000077 0.000000959 -0.000002681 15 6 0.000000190 -0.000001087 -0.000001473 16 6 0.000000009 -0.000000769 0.000000075 17 6 -0.000000371 0.000001862 0.000000566 18 6 0.000000144 -0.000001224 -0.000001716 19 6 0.000000163 -0.000000415 0.000000040 20 6 -0.000000505 0.000002161 0.000000659 21 6 0.000000280 -0.000001718 0.000003854 22 6 0.000000628 -0.000002615 -0.000001890 23 6 -0.000000188 0.000001064 0.000000190 24 6 0.000000161 -0.000000439 -0.000001409 25 6 -0.000000342 0.000000364 0.000005065 26 6 0.000000319 -0.000001283 -0.000001742 27 6 -0.000000210 0.000001076 -0.000000886 28 6 0.000000125 -0.000000630 -0.000001385 29 6 -0.000000366 0.000001758 -0.000000677 30 6 -0.000000174 0.000000954 -0.000001048 31 6 -0.000000165 0.000001617 -0.000000840 32 1 0.000000315 -0.000001239 -0.000001882 33 1 0.000000206 -0.000001344 0.000001381 34 1 0.000000388 -0.000002328 0.000000956 35 1 -0.000000282 0.000001927 -0.000002293 36 1 -0.000000182 0.000001481 -0.000002597 37 1 -0.000000016 0.000000660 -0.000003800 38 1 -0.000000305 0.000001513 0.000001744 39 1 -0.000000513 0.000002739 0.000000785 40 1 0.000000249 -0.000001351 -0.000000253 41 1 -0.000000665 0.000003320 0.000000865 42 1 0.000000398 -0.000002764 0.000003526 43 1 0.000000756 -0.000003563 -0.000002157 44 1 -0.000000401 0.000001163 0.000005823 45 1 0.000000530 -0.000002446 -0.000002157 46 1 -0.000000285 0.000001692 -0.000000622 47 1 0.000000311 -0.000001224 -0.000001791 48 1 -0.000000540 0.000002947 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000064 Search for a local minimum. Step number 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= 5.73D-11 DEPred=-7.56D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.10372991D-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= 1.19711352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 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0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.392232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742103 2.564958 2 9 0 -3.544092 -1.096308 1.742074 3 9 0 -7.012074 -1.095453 -1.396283 4 8 0 -0.865236 0.259245 -1.277721 5 7 0 -2.115857 2.041381 0.697991 6 7 0 1.541438 -1.027596 0.241458 7 7 0 -1.825188 2.732955 -0.428578 8 7 0 -3.466536 3.760647 0.715326 9 7 0 8.631450 0.989113 -1.646297 10 6 0 -1.554565 -0.222021 -0.147399 11 6 0 -0.891112 -1.573636 0.259090 12 6 0 -1.418859 0.803647 1.001162 13 6 0 -3.034127 -0.459195 -0.479889 14 6 0 -0.807400 -2.533736 -0.931437 15 6 0 0.474800 -1.398876 0.874061 16 6 0 -3.958747 -0.882447 0.470416 17 6 0 -3.520406 -0.262428 -1.771215 18 6 0 2.647323 -0.984044 1.066490 19 6 0 -5.295157 -1.103956 0.198081 20 6 0 -4.854927 -0.471517 -2.097397 21 6 0 -3.096804 2.668761 1.361307 22 6 0 2.403779 -1.338322 2.362191 23 6 0 -5.719135 -0.888641 -1.101611 24 6 0 3.943457 -0.568809 0.499216 25 6 0 -2.662864 3.751178 -0.373893 26 6 0 5.124088 -0.627938 1.248149 27 6 0 4.002207 -0.102740 -0.818179 28 6 0 6.330485 -0.227888 0.702081 29 6 0 5.204149 0.298948 -1.375123 30 6 0 6.375546 0.238915 -0.615447 31 6 0 7.623696 0.653857 -1.186123 32 1 0 -1.536252 -2.013699 1.023189 33 1 0 -0.361585 1.030394 1.145488 34 1 0 -1.833005 0.414642 1.929545 35 1 0 -0.149580 -2.126560 -1.698742 36 1 0 -1.795154 -2.698602 -1.365873 37 1 0 -0.410399 -3.497929 -0.606853 38 1 0 -1.056851 1.213243 -1.356958 39 1 0 -2.821401 0.056146 -2.533926 40 1 0 -5.975931 -1.431713 0.973072 41 1 0 -5.224433 -0.316805 -3.103687 42 1 0 -3.499182 2.303536 2.295313 43 1 0 3.089955 -1.379104 3.194273 44 1 0 -2.689036 4.508819 -1.144065 45 1 0 5.108156 -0.995925 2.267398 46 1 0 3.089243 -0.058918 -1.398319 47 1 0 7.239658 -0.278085 1.289779 48 1 0 5.240054 0.660388 -2.396311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623216 4.258280 6.295464 0.000000 5 N 5.099219 3.602091 6.180506 2.939983 0.000000 6 N 2.557090 5.302753 8.709154 3.123451 4.796129 7 N 5.967305 4.725422 6.518968 2.785999 1.353485 8 N 7.173825 4.964901 6.372710 4.795708 2.186438 9 N 9.345741 12.809132 15.783781 9.531821 11.050229 10 C 3.869027 2.879706 5.666304 1.408693 2.480469 11 C 2.834100 3.076587 6.358859 2.392051 3.842002 12 C 3.690746 2.945402 6.374824 2.407525 1.452483 13 C 5.022100 2.367087 4.131424 2.420078 2.912645 14 C 3.907782 4.086973 6.386135 2.814960 5.029791 15 C 1.746877 4.122680 7.829419 3.029064 4.310206 16 C 5.222993 1.354544 3.585071 3.732191 3.463641 17 C 6.261884 3.610971 3.609189 2.750564 3.657496 18 C 2.535244 6.229177 9.969033 4.402177 5.654810 19 C 6.521440 2.334567 2.343047 4.864206 4.500112 20 C 7.398974 4.104898 2.352476 4.138056 4.650952 21 C 5.973866 3.810616 6.091219 4.213090 1.340093 22 C 1.716314 5.985006 10.141174 5.146615 5.883797 23 C 7.483052 3.586152 1.342122 4.990891 4.980684 24 C 3.981809 7.608307 11.130764 5.192948 6.600597 25 C 7.102607 5.362090 6.591717 4.030132 2.090828 26 C 4.703768 8.694865 12.429723 6.560421 7.735938 27 C 4.972217 8.030486 11.074026 4.902470 6.657832 28 C 6.076777 9.967096 13.534388 7.478992 8.745872 29 C 6.288666 9.391239 12.295564 6.070297 7.804893 30 C 6.760814 10.282994 13.476595 7.271035 8.779404 31 C 8.190624 11.677196 14.741438 8.498593 10.016686 32 H 2.769235 2.321599 6.056537 3.303138 4.109181 33 H 3.306483 3.873904 7.430264 2.592349 2.073600 34 H 3.422999 2.290401 6.337529 3.353696 2.059857 35 H 4.374084 4.941998 6.946112 2.526161 5.194450 36 H 4.778493 3.909663 5.457771 3.101834 5.179751 37 H 3.805945 4.594047 7.069455 3.843605 5.940973 38 H 5.231922 4.596128 6.387198 0.976272 2.455631 39 H 6.478657 4.487161 4.492455 2.333641 3.858010 40 H 6.916776 2.572489 2.607778 5.834776 5.199829 41 H 8.356738 5.187733 2.591753 4.761154 5.447665 42 H 5.871841 3.444855 6.125473 4.887061 2.129260 43 H 2.452045 6.797017 11.099759 6.190836 6.710560 44 H 8.040158 6.362261 7.082381 4.626336 3.132084 45 H 4.433533 8.668762 12.662244 7.058664 7.992160 46 H 4.901230 7.412111 10.154359 3.969091 5.991564 47 H 6.775762 10.824201 14.525663 8.518808 9.656904 48 H 7.110881 9.867797 12.417635 6.219866 8.098844 6 7 8 9 10 6 N 0.000000 7 N 5.091646 0.000000 8 N 6.944899 2.249154 0.000000 9 N 7.609139 10.670759 12.634078 0.000000 10 C 3.222638 2.980634 4.501286 10.366698 0.000000 11 C 2.493145 4.460057 5.941004 10.043772 1.559572 12 C 3.562858 2.435465 3.608121 10.394813 1.545835 13 C 4.666821 3.413793 4.407106 11.812865 1.534896 14 C 3.026745 5.387652 7.028663 10.100167 2.552841 15 C 1.294509 4.904981 6.494614 8.864854 2.558650 16 C 5.506862 4.293180 4.675530 12.903343 2.568648 17 C 5.500782 3.694422 4.729791 12.216774 2.550087 18 C 1.380419 6.004554 7.746914 6.860199 4.439602 19 C 6.837159 5.211072 5.222620 14.203276 3.858652 20 C 6.833224 4.715179 5.267851 13.572740 3.841501 21 C 6.035761 2.196546 1.321442 12.223700 3.607121 22 C 2.310345 6.499835 7.948098 7.763299 4.817952 23 C 7.385057 5.360201 5.476435 14.483160 4.324182 24 C 2.458987 6.711163 8.584806 5.385873 5.546766 25 C 6.394646 1.319648 1.353653 11.696561 4.131095 26 C 3.742798 7.899332 9.661387 4.826413 6.834963 27 C 2.834355 6.492418 8.547486 4.827817 5.598382 28 C 4.877158 8.749856 10.577817 3.505768 7.930678 29 C 4.217641 7.498794 9.567346 3.506602 6.889044 30 C 5.070201 8.573634 10.537559 2.591244 7.957273 31 C 6.469863 9.704531 11.673084 1.157465 9.278285 32 H 3.325009 4.972105 6.096216 10.932758 2.140262 33 H 2.945181 2.741994 4.156927 9.416498 2.159468 34 H 4.039376 3.306868 3.916440 11.073458 2.190107 35 H 2.798507 5.294890 7.175593 9.317546 2.829826 36 H 4.063080 5.511917 6.989049 11.063089 2.770562 37 H 3.260651 6.391973 7.985929 10.147365 3.500255 38 H 3.785154 1.939524 4.073108 9.695211 1.941838 39 H 5.283145 3.548272 4.969625 11.525020 2.716204 40 H 7.563690 6.044646 5.772703 15.036524 4.718823 41 H 7.581044 5.292647 5.856678 13.993388 4.713444 42 H 6.381427 3.225870 2.149557 12.822489 4.015821 43 H 3.352698 7.361570 8.691939 7.729666 5.837566 44 H 7.104117 2.100440 2.149791 11.865664 4.966006 45 H 4.102062 8.321303 9.927701 5.627698 7.128956 46 H 2.454160 5.734683 7.876219 5.645876 4.812105 47 H 5.842127 9.705182 11.457048 3.487610 8.911059 48 H 4.846325 7.621361 9.751851 3.488860 7.211317 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904734 3.076675 0.000000 15 C 1.508127 2.907440 3.876694 2.488327 0.000000 16 C 3.151633 3.094453 1.391814 3.823995 4.481738 17 C 3.571357 3.638556 1.393810 3.636546 4.924497 18 C 3.676960 4.442290 5.911483 4.281165 2.220129 19 C 4.429440 4.394266 2.446961 4.843557 5.816901 20 C 4.741258 4.799341 2.435528 4.689849 6.172159 21 C 4.906923 2.534533 3.630157 6.128950 5.435020 22 C 3.915957 4.588354 6.198477 4.752755 2.437039 23 C 5.062661 5.077191 2.789307 5.182706 6.521385 24 C 4.943722 5.557878 7.046796 5.336511 3.586237 25 C 5.647426 3.482280 4.228039 6.576759 6.158359 26 C 6.168891 6.702282 8.340927 6.600395 4.727596 27 C 5.221935 5.789602 7.053474 5.390258 4.121437 28 C 7.359262 7.823416 9.441743 7.676895 5.974097 29 C 6.582509 7.054480 8.321383 6.660306 5.505286 30 C 7.540191 7.980294 9.436508 7.705982 6.302365 31 C 8.919210 9.304539 10.739033 9.017150 7.717822 32 H 1.092570 2.819876 2.630467 2.149937 2.108217 33 H 2.801262 1.090904 3.464564 4.149144 2.583518 34 H 2.762396 1.088455 2.830488 4.234386 3.119112 35 H 2.165341 4.181706 3.547720 1.089622 2.745668 36 H 2.173326 4.243842 2.708314 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717114 38 H 3.225798 2.420650 2.734212 3.779305 3.761192 39 H 3.766051 3.875917 2.128355 3.651255 4.959477 40 H 5.136662 5.075877 3.422149 5.617413 6.451575 41 H 5.627217 5.708555 3.420823 5.398485 7.033820 42 H 5.097126 2.872671 3.943438 6.407559 5.614298 43 H 4.949953 5.468413 7.200700 5.791722 3.496113 44 H 6.495970 4.465832 5.024079 7.292691 6.998825 45 H 6.352815 6.887941 8.610019 6.898638 4.855074 46 H 4.569967 5.179239 6.204788 4.639669 3.714096 47 H 8.297602 8.730599 10.426657 8.647364 6.869665 48 H 7.045084 7.476929 8.566691 6.994282 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633686 6.827458 0.000000 19 C 1.381746 2.781372 7.990714 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761345 4.310916 6.813582 4.518766 4.991490 22 C 6.653449 7.303326 1.365162 8.000745 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908478 7.807559 1.474511 9.258998 9.174062 25 C 4.884942 4.335542 7.259141 5.552337 5.060312 26 C 9.119624 9.163920 2.508819 10.482839 10.526057 27 C 8.102173 7.584424 2.482817 9.406178 8.956629 28 C 10.312634 10.156694 3.777598 11.669493 11.532990 29 C 9.421272 8.751565 3.760971 10.708806 10.114361 30 C 10.451516 9.975822 4.268980 11.775842 11.350084 31 C 11.800735 11.197005 5.702742 13.111166 12.562361 32 H 2.730159 3.848702 4.308639 3.954466 4.809364 33 H 4.129681 4.489621 3.621840 5.458312 5.741268 34 H 2.886223 4.123272 4.772266 4.158198 5.112099 35 H 4.556624 3.852623 4.095671 5.578586 5.003836 36 H 3.369200 3.012597 5.347121 4.151972 3.854510 37 H 4.537844 4.636415 4.297600 5.499080 5.579849 38 H 4.018982 2.901434 4.941869 5.074524 4.220432 39 H 3.346728 1.082510 6.629626 3.863828 2.145743 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833553 2.163827 8.933092 3.395037 1.083093 42 H 3.700262 4.808458 7.077973 4.385762 5.369811 43 H 7.572996 8.342656 2.208949 8.908590 9.588881 44 H 5.769269 4.883574 7.970874 6.332176 5.513952 45 H 9.243958 9.555129 2.738251 10.607670 10.889878 46 H 7.337884 6.623287 2.669538 8.598765 7.985536 47 H 11.244594 11.186997 4.651642 12.609340 12.561423 48 H 9.757889 8.831081 4.627893 10.992472 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059416 8.842052 0.000000 24 C 7.796816 2.536421 9.799521 0.000000 25 C 2.090658 7.685054 5.603418 7.941542 0.000000 26 C 8.857996 3.024205 11.097965 1.399388 9.079885 27 C 7.926369 3.767809 9.757175 1.398642 7.711890 28 C 9.884277 4.405456 12.201772 2.419770 9.892978 29 C 9.055931 4.948762 10.991056 2.419813 8.649292 30 C 9.976830 5.208545 12.156852 2.794629 9.699856 31 C 11.201712 6.618674 13.431961 4.228409 10.773413 32 H 4.947229 4.215793 4.824628 5.691174 6.037789 33 H 3.195661 3.839065 6.118455 4.637726 3.873896 34 H 2.645966 4.605476 5.097888 6.031627 4.138474 35 H 6.406648 4.861291 5.736632 4.900057 6.528371 36 H 6.159577 5.777531 4.329367 6.398923 6.583055 37 H 7.008458 4.625876 5.935979 5.362760 7.594566 38 H 3.697148 5.684937 5.120548 5.623537 3.160192 39 H 4.698345 7.295136 3.367642 7.440015 4.283006 40 H 5.025334 8.494582 2.159903 9.968119 6.297070 41 H 5.777247 9.439754 2.140102 9.853660 5.528282 42 H 1.080585 6.936321 5.163069 8.177359 3.149565 43 H 7.617149 1.079287 9.813014 2.940812 8.493912 44 H 3.135119 8.509974 6.189982 8.513087 1.080679 45 H 9.031738 2.727613 11.339840 2.159958 9.481570 46 H 7.302257 4.030902 8.852345 2.142500 6.975172 47 H 10.748557 5.065559 13.191734 3.402125 10.819553 48 H 9.362502 5.889196 11.143588 3.402376 8.723490 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731772 4.917586 6.823758 6.153526 7.008300 34 H 7.067702 6.470499 8.280222 7.775329 8.595823 35 H 6.224276 4.701976 7.166600 5.886445 7.024691 36 H 7.680929 6.375567 8.741102 7.614173 8.715072 37 H 6.504493 5.571630 7.605655 6.821266 7.746815 38 H 6.955612 5.255108 7.803155 6.327431 7.532574 39 H 8.826260 7.037802 9.711304 8.112412 9.396691 40 H 11.132481 10.224382 12.368124 11.554367 12.564768 41 H 11.230636 9.507905 12.165850 10.588787 11.876855 42 H 9.167926 8.470822 10.274670 9.656005 10.499783 43 H 2.913648 4.308257 4.247041 5.307076 5.284607 44 H 9.651625 8.132983 10.353570 8.948674 10.033851 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327238 3.265165 0.000000 34 H 9.959608 2.608905 1.777350 0.000000 35 H 8.271476 3.056879 4.254521 4.738786 0.000000 36 H 9.999301 2.498747 4.718841 4.533597 1.773681 37 H 9.061985 2.475383 4.855800 4.874970 1.772259 38 H 8.700229 4.038326 2.603663 3.470054 3.477677 39 H 10.548643 4.311489 4.531881 4.585632 3.549699 40 H 13.927009 4.477942 6.132910 4.635484 6.447307 41 H 13.026652 5.789062 6.596797 6.113120 5.568053 42 H 11.771161 4.910184 3.575962 2.545162 6.840910 43 H 6.623867 5.149574 4.681488 5.390046 5.915647 44 H 11.009766 6.969156 4.770589 5.190582 7.126343 45 H 4.580014 6.836087 5.939925 7.091090 6.682245 46 H 4.595034 5.574951 4.423321 5.960492 3.854267 47 H 2.673218 8.949862 7.714391 9.121534 8.182235 48 H 2.673265 8.047487 6.637740 8.294671 6.107523 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980917 4.814114 0.000000 39 H 3.163253 4.707228 2.416147 0.000000 40 H 4.955256 6.143334 6.051626 4.946092 0.000000 41 H 4.522490 6.287182 4.770834 2.497656 4.292754 42 H 6.428792 7.184715 4.526897 5.369516 4.672761 43 H 6.811776 5.584842 6.680566 8.355617 9.334173 44 H 7.266026 8.341990 3.683772 4.666426 7.111671 45 H 7.984701 6.706399 7.484897 9.329386 11.167908 46 H 5.552145 4.969981 4.337073 6.019847 9.470240 47 H 9.723128 8.513988 8.835233 10.768349 13.269625 48 H 7.863762 7.240261 6.406006 8.085239 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244348 0.000000 43 H 10.484362 7.601755 0.000000 44 H 5.792668 4.165204 9.321242 0.000000 45 H 11.664997 9.218106 2.253677 10.135901 0.000000 46 H 8.490701 7.914003 4.778576 7.370033 4.288527 47 H 13.215809 11.090471 4.696741 11.287915 2.452414 48 H 10.533792 10.054128 6.327486 8.902191 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746819 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993794853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000778 -0.000002919 -0.000001742 2 9 0.000000519 -0.000002189 -0.000000273 3 9 -0.000000240 0.000001327 0.000000336 4 8 -0.000000121 0.000001595 0.000000756 5 7 0.000000224 -0.000000587 0.000002544 6 7 -0.000000180 -0.000000541 -0.000001525 7 7 -0.000000122 0.000000366 0.000003804 8 7 -0.000000230 -0.000001062 0.000005460 9 7 -0.000000376 0.000002164 -0.000000614 10 6 -0.000000218 0.000000055 0.000000038 11 6 0.000000111 -0.000000470 -0.000001674 12 6 0.000000130 -0.000001417 0.000001443 13 6 -0.000000016 0.000000353 0.000000639 14 6 -0.000000183 0.000001149 -0.000002471 15 6 0.000000256 -0.000000791 -0.000001887 16 6 0.000000285 -0.000000578 -0.000000526 17 6 -0.000000359 0.000001821 0.000000541 18 6 0.000000616 -0.000000857 -0.000001275 19 6 -0.000000057 -0.000000484 -0.000000139 20 6 -0.000000299 0.000002247 0.000000523 21 6 -0.000000059 -0.000001443 0.000003827 22 6 0.000000437 -0.000002751 -0.000002172 23 6 -0.000000316 0.000000913 0.000000601 24 6 0.000000027 -0.000000485 -0.000001402 25 6 0.000000058 -0.000000042 0.000004821 26 6 0.000000138 -0.000001252 -0.000001693 27 6 -0.000000106 0.000000974 -0.000000781 28 6 0.000000303 -0.000000519 -0.000001712 29 6 -0.000000337 0.000001781 -0.000000799 30 6 -0.000000160 0.000000845 -0.000000814 31 6 -0.000000254 0.000001678 -0.000000862 32 1 0.000000235 -0.000001282 -0.000001840 33 1 0.000000207 -0.000001366 0.000001270 34 1 0.000000457 -0.000002185 0.000001007 35 1 -0.000000282 0.000001867 -0.000002309 36 1 -0.000000196 0.000001452 -0.000002603 37 1 0.000000042 0.000000625 -0.000003831 38 1 -0.000000437 0.000001439 0.000001607 39 1 -0.000000641 0.000002802 0.000000727 40 1 0.000000294 -0.000001354 -0.000000239 41 1 -0.000000633 0.000003340 0.000000857 42 1 0.000000491 -0.000002811 0.000003448 43 1 0.000000698 -0.000003597 -0.000002125 44 1 -0.000000452 0.000001199 0.000005879 45 1 0.000000548 -0.000002388 -0.000002138 46 1 -0.000000313 0.000001701 -0.000000663 47 1 0.000000261 -0.000001213 -0.000001767 48 1 -0.000000528 0.000002889 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000001594 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 0.000000076 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.73D-11 DEPred=-3.39D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00311 0.00377 0.00465 0.00670 Eigenvalues --- 0.00850 0.01020 0.01318 0.01546 0.01643 Eigenvalues --- 0.01851 0.01937 0.02062 0.02121 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02218 0.02225 Eigenvalues --- 0.02233 0.02239 0.02268 0.02273 0.02302 Eigenvalues --- 0.02305 0.02314 0.02332 0.02383 0.02526 Eigenvalues --- 0.02539 0.02997 0.03239 0.03607 0.03916 Eigenvalues --- 0.04967 0.05216 0.05522 0.05610 0.05693 Eigenvalues --- 0.05899 0.06101 0.06426 0.06992 0.07177 Eigenvalues --- 0.07727 0.08492 0.08940 0.09399 0.12558 Eigenvalues --- 0.14989 0.15110 0.15721 0.15990 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16017 0.16032 Eigenvalues --- 0.16102 0.16118 0.16155 0.16663 0.17708 Eigenvalues --- 0.18491 0.19253 0.21507 0.22002 0.22436 Eigenvalues --- 0.22801 0.23201 0.23759 0.24091 0.24365 Eigenvalues --- 0.24521 0.24735 0.24955 0.25011 0.25057 Eigenvalues --- 0.25497 0.25953 0.26363 0.27177 0.27701 Eigenvalues --- 0.28521 0.29615 0.30340 0.31497 0.32268 Eigenvalues --- 0.32476 0.33101 0.34139 0.34578 0.34687 Eigenvalues --- 0.34798 0.34883 0.35033 0.35271 0.35429 Eigenvalues --- 0.35517 0.35562 0.35630 0.35668 0.35684 Eigenvalues --- 0.35719 0.35807 0.35858 0.36187 0.36229 Eigenvalues --- 0.36969 0.41102 0.42611 0.42849 0.43113 Eigenvalues --- 0.43324 0.44857 0.45706 0.46557 0.46892 Eigenvalues --- 0.47082 0.47267 0.48025 0.48147 0.48278 Eigenvalues --- 0.49001 0.49760 0.50544 0.51473 0.52968 Eigenvalues --- 0.53256 0.54459 0.55930 0.56354 0.61714 Eigenvalues --- 0.64294 0.68362 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.40914667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19711353D-03 Quartic linear search produced a step of -0.70007. Iteration 1 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 0.00000 -0.00000 2.89453 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89913 -0.00000 -0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 -0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 -0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 -0.00000 0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 0.00000 1.92334 A58 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 -0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 0.00000 2.10863 A70 2.10049 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A82 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00001 3.13170 D5 -2.81382 -0.00000 -0.00001 -0.00001 -0.00001 -2.81383 D6 -0.73247 -0.00000 -0.00001 -0.00001 -0.00002 -0.73248 D7 1.38826 -0.00000 -0.00001 -0.00001 -0.00001 1.38824 D8 3.11539 -0.00000 -0.00001 -0.00000 -0.00001 3.11538 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 -0.00000 0.00000 -0.00000 -0.97965 D11 1.10999 -0.00000 -0.00001 0.00000 -0.00000 1.10998 D12 -3.11383 -0.00000 -0.00001 0.00000 -0.00000 -3.11383 D13 2.12969 -0.00000 -0.00001 -0.00000 -0.00001 2.12968 D14 -2.06385 -0.00000 -0.00001 -0.00000 -0.00002 -2.06387 D15 -0.00448 -0.00000 -0.00001 -0.00000 -0.00002 -0.00450 D16 -0.00432 0.00000 -0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D18 -3.11646 0.00000 0.00001 0.00000 0.00001 -3.11644 D19 0.03061 0.00000 0.00001 0.00000 0.00001 0.03062 D20 -0.00666 -0.00000 -0.00000 -0.00000 -0.00000 -0.00667 D21 -3.11997 -0.00000 -0.00000 -0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13382 0.00000 -0.00000 0.00000 -0.00000 -3.13383 D24 0.00461 0.00000 -0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 -0.00000 0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 -0.00000 0.00000 0.00663 D27 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 -0.00000 -0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 -0.00001 0.00001 -0.00000 -0.91215 D31 1.25637 -0.00000 -0.00001 0.00001 -0.00000 1.25637 D32 -2.97869 -0.00000 -0.00001 0.00001 -0.00000 -2.97869 D33 -2.98154 -0.00000 -0.00001 0.00001 -0.00000 -2.98154 D34 -0.81302 0.00000 -0.00001 0.00001 -0.00000 -0.81302 D35 1.23510 -0.00000 -0.00001 0.00001 -0.00000 1.23510 D36 1.18126 -0.00000 -0.00001 0.00001 -0.00000 1.18126 D37 -2.93341 0.00000 -0.00001 0.00001 -0.00000 -2.93341 D38 -0.88528 -0.00000 -0.00001 0.00001 -0.00000 -0.88528 D39 1.16856 -0.00000 0.00000 0.00001 0.00001 1.16857 D40 -0.91751 0.00000 0.00001 0.00001 0.00001 -0.91750 D41 -3.01943 -0.00000 0.00001 0.00001 0.00001 -3.01942 D42 -3.06438 0.00000 0.00000 0.00001 0.00001 -3.06437 D43 1.13274 0.00000 0.00001 0.00001 0.00001 1.13275 D44 -0.96918 0.00000 0.00000 0.00001 0.00001 -0.96917 D45 -0.95383 -0.00000 0.00000 0.00000 0.00001 -0.95382 D46 -3.03990 -0.00000 0.00001 0.00000 0.00001 -3.03989 D47 1.14136 -0.00000 0.00000 0.00001 0.00001 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00001 -3.09425 D49 0.05213 0.00000 0.00000 0.00001 0.00001 0.05214 D50 1.13064 -0.00000 -0.00000 0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 0.00000 0.00001 -2.00616 D52 -0.98712 -0.00000 -0.00000 0.00001 0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 0.00001 0.00001 2.15927 D54 1.12535 0.00000 -0.00000 0.00000 -0.00000 1.12535 D55 -0.97769 -0.00000 -0.00000 0.00000 -0.00000 -0.97769 D56 -3.06678 -0.00000 -0.00000 0.00000 -0.00000 -3.06678 D57 -1.07383 0.00000 -0.00000 0.00000 -0.00000 -1.07383 D58 3.10632 0.00000 -0.00000 0.00000 -0.00000 3.10631 D59 1.01723 0.00000 -0.00000 0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 -0.00000 0.00000 -0.00000 -3.11874 D61 1.06141 -0.00000 -0.00001 0.00000 -0.00000 1.06141 D62 -1.02768 -0.00000 -0.00001 0.00000 -0.00000 -1.02768 D63 1.94441 -0.00000 -0.00002 0.00001 -0.00001 1.94440 D64 -1.22739 -0.00000 -0.00002 0.00001 -0.00001 -1.22741 D65 -2.15641 -0.00000 -0.00002 0.00001 -0.00001 -2.15642 D66 0.95498 -0.00000 -0.00002 0.00001 -0.00001 0.95497 D67 -0.09379 -0.00000 -0.00002 0.00001 -0.00001 -0.09380 D68 3.01759 -0.00000 -0.00002 0.00001 -0.00001 3.01758 D69 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00723 -0.00000 -0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 0.00000 -0.00000 0.00000 0.00000 0.00347 D76 -3.12986 -0.00000 -0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 -0.00000 0.00000 -0.00000 -3.13910 D78 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 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0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00001 0.01305 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00001 3.13163 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.788111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742093 2.564950 2 9 0 -3.544090 -1.096307 1.742066 3 9 0 -7.012067 -1.095451 -1.396296 4 8 0 -0.865234 0.259275 -1.277713 5 7 0 -2.115872 2.041380 0.698019 6 7 0 1.541444 -1.027592 0.241450 7 7 0 -1.825215 2.732968 -0.428545 8 7 0 -3.466584 3.760620 0.715367 9 7 0 8.631470 0.989063 -1.646307 10 6 0 -1.554563 -0.222007 -0.147399 11 6 0 -0.891108 -1.573624 0.259079 12 6 0 -1.418861 0.803650 1.001174 13 6 0 -3.034124 -0.459182 -0.479893 14 6 0 -0.807393 -2.533714 -0.931456 15 6 0 0.474803 -1.398867 0.874053 16 6 0 -3.958745 -0.882442 0.470408 17 6 0 -3.520402 -0.262411 -1.771218 18 6 0 2.647328 -0.984040 1.066485 19 6 0 -5.295153 -1.103955 0.198070 20 6 0 -4.854921 -0.471503 -2.097404 21 6 0 -3.096831 2.668736 1.361339 22 6 0 2.403781 -1.338318 2.362185 23 6 0 -5.719130 -0.888635 -1.101622 24 6 0 3.943464 -0.568813 0.499212 25 6 0 -2.662911 3.751174 -0.373852 26 6 0 5.124081 -0.627863 1.248175 27 6 0 4.002233 -0.102832 -0.818213 28 6 0 6.330481 -0.227826 0.702105 29 6 0 5.204178 0.298845 -1.375160 30 6 0 6.375561 0.238888 -0.615455 31 6 0 7.623713 0.653817 -1.186132 32 1 0 -1.536249 -2.013694 1.023174 33 1 0 -0.361588 1.030405 1.145493 34 1 0 -1.832996 0.414633 1.929556 35 1 0 -0.149575 -2.126530 -1.698758 36 1 0 -1.795146 -2.698580 -1.365893 37 1 0 -0.410388 -3.497908 -0.606879 38 1 0 -1.056862 1.213270 -1.356947 39 1 0 -2.821397 0.056170 -2.533928 40 1 0 -5.975928 -1.431719 0.973058 41 1 0 -5.224427 -0.316788 -3.103694 42 1 0 -3.499201 2.303495 2.295343 43 1 0 3.089955 -1.379107 3.194268 44 1 0 -2.689097 4.508820 -1.144017 45 1 0 5.108136 -0.995775 2.267450 46 1 0 3.089280 -0.059067 -1.398374 47 1 0 7.239643 -0.277962 1.289826 48 1 0 5.240097 0.660216 -2.396371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623211 4.258278 6.295467 0.000000 5 N 5.099206 3.602072 6.180501 2.939985 0.000000 6 N 2.557090 5.302756 8.709154 3.123456 4.796145 7 N 5.967299 4.725402 6.518954 2.786002 1.353485 8 N 7.173812 4.964862 6.372676 4.795707 2.186438 9 N 9.345742 12.809141 15.783788 9.531833 11.050276 10 C 3.869022 2.879703 5.666303 1.408693 2.480467 11 C 2.834100 3.076588 6.358856 2.392052 3.842000 12 C 3.690734 2.945395 6.374825 2.407524 1.452482 13 C 5.022097 2.367086 4.131424 2.420079 2.912640 14 C 3.907786 4.086976 6.386130 2.814965 5.029791 15 C 1.746877 4.122680 7.829417 3.029064 4.310207 16 C 5.222990 1.354544 3.585071 3.732192 3.463629 17 C 6.261880 3.610971 3.609189 2.750568 3.657498 18 C 2.535244 6.229178 9.969032 4.402179 5.654821 19 C 6.521436 2.334567 2.343047 4.864207 4.500101 20 C 7.398970 4.104898 2.352475 4.138060 4.650953 21 C 5.973849 3.810583 6.091201 4.213090 1.340094 22 C 1.716314 5.985004 10.141171 5.146612 5.883797 23 C 7.483048 3.586152 1.342122 4.990893 4.980679 24 C 3.981810 7.608311 11.130767 5.192954 6.600620 25 C 7.102599 5.362057 6.591686 4.030133 2.090826 26 C 4.703767 8.694858 12.429721 6.560412 7.735919 27 C 4.972218 8.030505 11.074036 4.902498 6.657913 28 C 6.076777 9.967092 13.534387 7.478987 8.745867 29 C 6.288668 9.391258 12.295574 6.070323 7.804974 30 C 6.760815 10.283001 13.476600 7.271046 8.779443 31 C 8.190625 11.677204 14.741444 8.498604 10.016730 32 H 2.769236 2.321600 6.056533 3.303138 4.109174 33 H 3.306479 3.873903 7.430264 2.592340 2.073600 34 H 3.422977 2.290401 6.337540 3.353695 2.059856 35 H 4.374089 4.942000 6.946107 2.526165 5.194453 36 H 4.778496 3.909666 5.457766 3.101841 5.179751 37 H 3.805952 4.594052 7.069451 3.843608 5.940972 38 H 5.231921 4.596121 6.387191 0.976271 2.455637 39 H 6.478654 4.487160 4.492455 2.333646 3.858018 40 H 6.916773 2.572491 2.607776 5.834777 5.199816 41 H 8.356733 5.187733 2.591753 4.761158 5.447669 42 H 5.871819 3.444821 6.125460 4.887059 2.129260 43 H 2.452044 6.797015 11.099756 6.190834 6.710561 44 H 8.040152 6.362228 7.082342 4.626336 3.132083 45 H 4.433533 8.668745 12.662238 7.058645 7.992103 46 H 4.901232 7.412141 10.154374 3.969141 5.991691 47 H 6.775762 10.824190 14.525659 8.518797 9.656875 48 H 7.110883 9.867825 12.417650 6.219904 8.098959 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944920 2.249155 0.000000 9 N 7.609139 10.670821 12.634158 0.000000 10 C 3.222644 2.980632 4.501278 10.366711 0.000000 11 C 2.493145 4.460057 5.940996 10.043772 1.559572 12 C 3.562869 2.435465 3.608120 10.394840 1.545835 13 C 4.666825 3.413783 4.407085 11.812876 1.534896 14 C 3.026739 5.387654 7.028654 10.100154 2.552842 15 C 1.294509 4.904987 6.494615 8.864854 2.558651 16 C 5.506866 4.293164 4.675495 12.903354 2.568647 17 C 5.500784 3.694418 4.729776 12.216783 2.550087 18 C 1.380419 6.004573 7.746935 6.860199 4.439605 19 C 6.837161 5.211054 5.222581 14.203284 3.858651 20 C 6.833225 4.715172 5.267830 13.572749 3.841501 21 C 6.035776 2.196547 1.321441 12.223760 3.607114 22 C 2.310345 6.499842 7.948104 7.763300 4.817951 23 C 7.385059 5.360188 5.476403 14.483168 4.324182 24 C 2.458988 6.711196 8.584843 5.385873 5.546773 25 C 6.394670 1.319648 1.353653 11.696643 4.131087 26 C 3.742802 7.899322 9.661376 4.826412 6.834957 27 C 2.834351 6.492515 8.547593 4.827817 5.598409 28 C 4.877161 8.749859 10.577824 3.505767 7.930676 29 C 4.217639 7.498893 9.567461 3.506602 6.889069 30 C 5.070201 8.573686 10.537623 2.591244 7.957284 31 C 6.469863 9.704589 11.673158 1.157465 9.278297 32 H 3.325009 4.972100 6.096199 10.932757 2.140261 33 H 2.945196 2.741992 4.156932 9.416525 2.159466 34 H 4.039377 3.306868 3.916438 11.073474 2.190109 35 H 2.798503 5.294896 7.175590 9.317533 2.829827 36 H 4.063076 5.511918 6.989036 11.063077 2.770564 37 H 3.260640 6.391975 7.985919 10.147341 3.500255 38 H 3.785172 1.939530 4.073112 9.695245 1.941837 39 H 5.283147 3.548276 4.969621 11.525031 2.716205 40 H 7.563693 6.044627 5.772659 15.036533 4.718823 41 H 7.581045 5.292643 5.856663 13.993395 4.713445 42 H 6.381436 3.225871 2.149557 12.822540 4.015814 43 H 3.352698 7.361578 8.691947 7.729669 5.837565 44 H 7.104144 2.100439 2.149791 11.865759 4.965998 45 H 4.102070 8.321253 9.927642 5.627696 7.128939 46 H 2.454152 5.734832 7.876374 5.645876 4.812149 47 H 5.842132 9.705160 11.457025 3.487608 8.911050 48 H 4.846321 7.621500 9.752010 3.488861 7.211352 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531717 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876694 2.488327 0.000000 16 C 3.151633 3.094451 1.391814 3.823996 4.481738 17 C 3.571354 3.638560 1.393810 3.636542 4.924496 18 C 3.676961 4.442295 5.911485 4.281162 2.220129 19 C 4.429438 4.394266 2.446961 4.843556 5.816900 20 C 4.741255 4.799345 2.435528 4.689844 6.172157 21 C 4.906914 2.534532 3.630143 6.128942 5.435018 22 C 3.915957 4.588351 6.198476 4.752755 2.437039 23 C 5.062659 5.077194 2.789307 5.182703 6.521383 24 C 4.943723 5.557891 7.046801 5.336505 3.586238 25 C 5.647421 3.482278 4.228018 6.576754 6.158364 26 C 6.168896 6.702263 8.340922 6.600412 4.727599 27 C 5.221932 5.789657 7.053493 5.390224 4.121435 28 C 7.359266 7.823406 9.441741 7.676906 5.974099 29 C 6.582506 7.054533 8.321402 6.660273 5.505285 30 C 7.540191 7.980316 9.436517 7.705972 6.302366 31 C 8.919210 9.304564 10.739043 9.017137 7.717823 32 H 1.092570 2.819874 2.630466 2.149938 2.108217 33 H 2.801265 1.090904 3.464563 4.149145 2.583523 34 H 2.762393 1.088455 2.830496 4.234384 3.119104 35 H 2.165341 4.181707 3.547719 1.089622 2.745669 36 H 2.173326 4.243844 2.708315 1.091592 3.443731 37 H 2.164219 4.701728 4.016712 1.092077 2.717112 38 H 3.225800 2.420654 2.734206 3.779308 3.761199 39 H 3.766049 3.875923 2.128355 3.651250 4.959476 40 H 5.136662 5.075876 3.422149 5.617413 6.451574 41 H 5.627213 5.708560 3.420823 5.398479 7.033818 42 H 5.097114 2.872669 3.943427 6.407548 5.614291 43 H 4.949953 5.468410 7.200699 5.791721 3.496113 44 H 6.495965 4.465830 5.024057 7.292687 6.998831 45 H 6.352825 6.887893 8.610007 6.898676 4.855080 46 H 4.569959 5.179329 6.204820 4.639607 3.714092 47 H 8.297607 8.730572 10.426650 8.647386 6.869669 48 H 7.045078 7.477005 8.566719 6.994233 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827459 0.000000 19 C 1.381746 2.781372 7.990715 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761319 4.310911 6.813595 4.518740 4.991482 22 C 6.653448 7.303324 1.365162 8.000743 8.563181 23 C 2.360143 2.382209 8.643344 1.383950 1.382909 24 C 7.908483 7.807563 1.474511 9.259002 9.174065 25 C 4.884912 4.335526 7.259164 5.552303 5.060291 26 C 9.119619 9.163917 2.508821 10.482834 10.526055 27 C 8.102191 7.584439 2.482817 9.406193 8.956642 28 C 10.312632 10.156693 3.777599 11.669491 11.532990 29 C 9.421290 8.751581 3.760971 10.708821 10.114373 30 C 10.451524 9.975829 4.268981 11.775848 11.350091 31 C 11.800744 11.197013 5.702743 13.111174 12.562368 32 H 2.730159 3.848699 4.308639 3.954463 4.809360 33 H 4.129681 4.489620 3.621851 5.458312 5.741268 34 H 2.886230 4.123282 4.772262 4.158207 5.112111 35 H 4.556623 3.852618 4.095670 5.578583 5.003831 36 H 3.369202 3.012593 5.347119 4.151971 3.854505 37 H 4.537846 4.636412 4.297593 5.499080 5.579845 38 H 4.018975 2.901428 4.941883 5.074516 4.220426 39 H 3.346728 1.082510 6.629627 3.863828 2.145743 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833553 2.163828 8.933092 3.395038 1.083093 42 H 3.700239 4.808455 7.077980 4.385739 5.369806 43 H 7.572995 8.342655 2.208950 8.908588 9.588879 44 H 5.769236 4.883554 7.970901 6.332138 5.513925 45 H 9.243945 9.555121 2.738253 10.607660 10.889872 46 H 7.337912 6.623312 2.669537 8.598787 7.985555 47 H 11.244587 11.186992 4.651643 12.609334 12.561420 48 H 9.757915 8.831104 4.627893 10.992493 10.162655 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059399 8.842050 0.000000 24 C 7.796843 2.536422 9.799525 0.000000 25 C 2.090657 7.685063 5.603388 7.941582 0.000000 26 C 8.857978 3.024202 11.097963 1.399389 9.079878 27 C 7.926459 3.767812 9.757187 1.398642 7.712001 28 C 9.884274 4.405456 12.201771 2.419770 9.892989 29 C 9.056024 4.948765 10.991068 2.419813 8.649410 30 C 9.976878 5.208547 12.156859 2.794630 9.699923 31 C 11.201767 6.618675 13.431968 4.228409 10.773489 32 H 4.947214 4.215794 4.824625 5.691175 6.037777 33 H 3.195665 3.839069 6.118456 4.637742 3.873898 34 H 2.645964 4.605463 5.097900 6.031629 4.138472 35 H 6.406645 4.861292 5.736628 4.900053 6.528372 36 H 6.159567 5.777531 4.329364 6.398919 6.583046 37 H 7.008449 4.625875 5.935976 5.362748 7.594561 38 H 3.697152 5.684944 5.120541 5.623558 3.160195 39 H 4.698348 7.295135 3.367642 7.440019 4.283002 40 H 5.025304 8.494581 2.159903 9.968123 6.297033 41 H 5.777243 9.439752 2.140102 9.853663 5.528265 42 H 1.080585 6.936315 5.163056 8.177378 3.149564 43 H 7.617151 1.079287 9.813012 2.940814 8.493924 44 H 3.135119 8.509987 6.189945 8.513133 1.080679 45 H 9.031675 2.727608 11.339833 2.159959 9.481517 46 H 7.302391 4.030906 8.852364 2.142499 6.975335 47 H 10.748527 5.065557 13.191730 3.402125 10.819535 48 H 9.362634 5.889201 11.143607 3.402376 8.723654 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806699 6.141407 8.073280 7.518855 8.387846 33 H 5.731750 4.917652 6.823747 6.153586 7.008324 34 H 7.067673 6.470541 8.280202 7.775370 8.595835 35 H 6.224296 4.701938 7.166613 5.886410 7.024681 36 H 7.680945 6.375536 8.741113 7.614143 8.715063 37 H 6.504516 5.571574 7.605669 6.821212 7.746794 38 H 6.955608 5.255169 7.803159 6.327490 7.532605 39 H 8.826258 7.037818 9.711304 8.112428 9.396699 40 H 11.132478 10.224396 12.368123 11.554381 12.564775 41 H 11.230634 9.507915 12.165850 10.588797 11.876861 42 H 9.167902 8.470900 10.274661 9.656087 10.499823 43 H 2.913643 4.308264 4.247039 5.307083 5.284610 44 H 9.651624 8.133104 10.353587 8.948805 10.033928 45 H 1.083760 3.397306 2.129362 3.867024 3.382588 46 H 3.386468 1.082582 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327264 3.265169 0.000000 34 H 9.959622 2.608900 1.777350 0.000000 35 H 8.271464 3.056879 4.254521 4.738785 0.000000 36 H 9.999290 2.498747 4.718843 4.533598 1.773681 37 H 9.061962 2.475384 4.855801 4.874966 1.772259 38 H 8.700262 4.038326 2.603661 3.470058 3.477681 39 H 10.548653 4.311486 4.531880 4.585643 3.549693 40 H 13.927017 4.477941 6.132911 4.635492 6.447306 41 H 13.026658 5.789057 6.596797 6.113132 5.568046 42 H 11.771208 4.910165 3.575966 2.545160 6.840904 43 H 6.623870 5.149574 4.681493 5.390033 5.915649 44 H 11.009854 6.969144 4.770590 5.190580 7.126344 45 H 4.580013 6.836097 5.939871 7.091032 6.682285 46 H 4.595034 5.574942 4.423427 5.960564 3.854194 47 H 2.673217 8.949868 7.714361 9.121498 8.182260 48 H 2.673265 8.047480 6.637824 8.294733 6.107469 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814117 0.000000 39 H 3.163249 4.707223 2.416143 0.000000 40 H 4.955256 6.143335 6.051619 4.946092 0.000000 41 H 4.522484 6.287176 4.770828 2.497656 4.292753 42 H 6.428780 7.184702 4.526901 5.369520 4.672733 43 H 6.811775 5.584840 6.680574 8.355617 9.334172 44 H 7.266017 8.341986 3.683773 4.666417 7.111629 45 H 7.984737 6.706455 7.484873 9.329379 11.167898 46 H 5.552090 4.969887 4.337171 6.019873 9.470262 47 H 9.723150 8.514019 8.835223 10.768345 13.269619 48 H 7.863716 7.240184 6.406088 8.085263 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244348 0.000000 43 H 10.484360 7.601751 0.000000 44 H 5.792644 4.165204 9.321258 0.000000 45 H 11.664993 9.218037 2.253661 10.135853 0.000000 46 H 8.490716 7.914123 4.778585 7.370206 4.288527 47 H 13.215807 11.090435 4.696736 11.287903 2.452412 48 H 10.533807 10.054246 6.327495 8.902373 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746831 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993865116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-120726.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 -0.000001 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3320 1273. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000002904 -0.000001727 2 9 0.000000382 -0.000002243 -0.000000199 3 9 -0.000000527 0.000001285 0.000000216 4 8 -0.000000445 0.000001356 0.000000578 5 7 0.000000351 -0.000000777 0.000002658 6 7 -0.000000396 -0.000000233 -0.000001194 7 7 -0.000001091 0.000000335 0.000004402 8 7 -0.000000142 -0.000000602 0.000005011 9 7 -0.000000664 0.000002059 -0.000000502 10 6 -0.000000066 -0.000000079 0.000000379 11 6 0.000000236 -0.000000283 -0.000001645 12 6 0.000000291 -0.000001192 0.000001283 13 6 0.000000019 0.000000283 0.000000554 14 6 -0.000000180 0.000001220 -0.000002352 15 6 0.000000491 -0.000001034 -0.000002227 16 6 0.000000664 -0.000000490 -0.000000476 17 6 -0.000000374 0.000001870 0.000000525 18 6 0.000000932 -0.000001136 -0.000001335 19 6 -0.000000627 -0.000000496 -0.000000532 20 6 -0.000000349 0.000002230 0.000000464 21 6 0.000000466 -0.000002084 0.000003629 22 6 0.000000375 -0.000002573 -0.000002295 23 6 0.000000230 0.000000946 0.000001048 24 6 -0.000000071 -0.000000488 -0.000001448 25 6 0.000000366 0.000000401 0.000004444 26 6 0.000000029 -0.000001282 -0.000001935 27 6 -0.000000187 0.000001018 -0.000000439 28 6 0.000000175 -0.000000545 -0.000001788 29 6 -0.000000427 0.000001794 -0.000000799 30 6 -0.000000262 0.000000736 -0.000000585 31 6 0.000000360 0.000001924 -0.000001152 32 1 0.000000287 -0.000001345 -0.000001851 33 1 0.000000192 -0.000001379 0.000001407 34 1 0.000000398 -0.000002261 0.000000988 35 1 -0.000000259 0.000001857 -0.000002340 36 1 -0.000000281 0.000001458 -0.000002650 37 1 0.000000064 0.000000584 -0.000003881 38 1 -0.000000337 0.000001453 0.000001736 39 1 -0.000000592 0.000002804 0.000000697 40 1 0.000000394 -0.000001347 -0.000000181 41 1 -0.000000595 0.000003341 0.000000894 42 1 0.000000347 -0.000002863 0.000003616 43 1 0.000000714 -0.000003542 -0.000002100 44 1 -0.000000543 0.000001309 0.000005921 45 1 0.000000564 -0.000002530 -0.000002078 46 1 -0.000000319 0.000001761 -0.000000707 47 1 0.000000296 -0.000001287 -0.000001775 48 1 -0.000000514 0.000002972 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000138 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 72 135 DE= -4.59D-11 DEPred=-2.79D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.88100055D-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: 0.32110 0.67890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 -0.00000 -0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92012 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 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1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 -0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 0.00000 2.13141 A63 2.12212 0.00000 -0.00000 0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 0.00000 2.07457 A66 1.99941 -0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10847 0.00000 -0.00000 0.00000 -0.00000 2.10847 A73 2.07467 0.00000 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D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.486199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742079 2.564962 2 9 0 -3.544094 -1.096316 1.742066 3 9 0 -7.012064 -1.095460 -1.396304 4 8 0 -0.865232 0.259265 -1.277708 5 7 0 -2.115872 2.041383 0.698009 6 7 0 1.541443 -1.027593 0.241456 7 7 0 -1.825205 2.732965 -0.428555 8 7 0 -3.466573 3.760631 0.715345 9 7 0 8.631464 0.989070 -1.646314 10 6 0 -1.554564 -0.222011 -0.147394 11 6 0 -0.891108 -1.573626 0.259090 12 6 0 -1.418866 0.803651 1.001174 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807395 -2.533723 -0.931439 15 6 0 0.474804 -1.398865 0.874062 16 6 0 -3.958746 -0.882450 0.470407 17 6 0 -3.520399 -0.262417 -1.771217 18 6 0 2.647328 -0.984036 1.066490 19 6 0 -5.295154 -1.103964 0.198066 20 6 0 -4.854917 -0.471510 -2.097406 21 6 0 -3.096832 2.668746 1.361322 22 6 0 2.403781 -1.338305 2.362193 23 6 0 -5.719128 -0.888644 -1.101626 24 6 0 3.943463 -0.568811 0.499213 25 6 0 -2.662895 3.751178 -0.373869 26 6 0 5.124089 -0.627912 1.248156 27 6 0 4.002220 -0.102779 -0.818194 28 6 0 6.330488 -0.227873 0.702084 29 6 0 5.204163 0.298899 -1.375143 30 6 0 6.375557 0.238893 -0.615458 31 6 0 7.623708 0.653824 -1.186137 32 1 0 -1.536248 -2.013693 1.023189 33 1 0 -0.361594 1.030404 1.145500 34 1 0 -1.833009 0.414641 1.929556 35 1 0 -0.149580 -2.126542 -1.698746 36 1 0 -1.795150 -2.698593 -1.365872 37 1 0 -0.410388 -3.497914 -0.606859 38 1 0 -1.056857 1.213261 -1.356945 39 1 0 -2.821393 0.056166 -2.533925 40 1 0 -5.975929 -1.431729 0.973054 41 1 0 -5.224421 -0.316794 -3.103697 42 1 0 -3.499209 2.303510 2.295324 43 1 0 3.089956 -1.379084 3.194276 44 1 0 -2.689072 4.508823 -1.144036 45 1 0 5.108153 -0.995868 2.267415 46 1 0 3.089260 -0.058977 -1.398342 47 1 0 7.239658 -0.278049 1.289790 48 1 0 5.240073 0.660310 -2.396340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099207 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709154 3.123452 4.796145 7 N 5.967294 4.725417 6.518963 2.786001 1.353484 8 N 7.173814 4.964886 6.372691 4.795707 2.186438 9 N 9.345742 12.809144 15.783781 9.531827 11.050269 10 C 3.869021 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690734 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086966 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463638 17 C 6.261881 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229183 9.969033 4.402174 5.654821 19 C 6.521441 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138058 4.650951 21 C 5.973853 3.810604 6.091206 4.213089 1.340094 22 C 1.716314 5.985010 10.141175 5.146607 5.883797 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130764 5.192948 6.600619 25 C 7.102595 5.362079 6.591703 4.030132 2.090827 26 C 4.703768 8.694870 12.429722 6.560415 7.735944 27 C 4.972217 8.030498 11.074027 4.902481 6.657879 28 C 6.076777 9.967103 13.534388 7.478989 8.745887 29 C 6.288667 9.391253 12.295564 6.070307 7.804942 30 C 6.760815 10.283004 13.476595 7.271039 8.779437 31 C 8.190625 11.677207 14.741438 8.498598 10.016723 32 H 2.769236 2.321597 6.056539 3.303139 4.109177 33 H 3.306471 3.873905 7.430264 2.592344 2.073600 34 H 3.422986 2.290405 6.337536 3.353696 2.059856 35 H 4.374092 4.941991 6.946099 2.526164 5.194452 36 H 4.778497 3.909652 5.457762 3.101845 5.179752 37 H 3.805954 4.594044 7.069451 3.843608 5.940973 38 H 5.231914 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333645 3.858011 40 H 6.916778 2.572489 2.607778 5.834776 5.199826 41 H 8.356736 5.187733 2.591753 4.761155 5.447663 42 H 5.871827 3.444841 6.125460 4.887058 2.129260 43 H 2.452044 6.797021 11.099760 6.190828 6.710558 44 H 8.040147 6.362250 7.082364 4.626337 3.132084 45 H 4.433534 8.668763 12.662244 7.058653 7.992150 46 H 4.901231 7.412127 10.154361 3.969111 5.991627 47 H 6.775763 10.824205 14.525661 8.518802 9.656910 48 H 7.110882 9.867814 12.417636 6.219882 8.098907 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670803 12.634140 0.000000 10 C 3.222643 2.980635 4.501282 10.366709 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394840 1.545835 13 C 4.666823 3.413790 4.407094 11.812871 1.534895 14 C 3.026739 5.387655 7.028657 10.100157 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506865 4.293176 4.675514 12.903352 2.568647 17 C 5.500782 3.694420 4.729778 12.216775 2.550087 18 C 1.380419 6.004565 7.746932 6.860199 4.439605 19 C 6.837161 5.211067 5.222602 14.203282 3.858652 20 C 6.833223 4.715175 5.267835 13.572739 3.841501 21 C 6.035778 2.196547 1.321441 12.223751 3.607117 22 C 2.310345 6.499834 7.948102 7.763300 4.817949 23 C 7.385057 5.360197 5.476417 14.483162 4.324182 24 C 2.458987 6.711185 8.584836 5.385873 5.546771 25 C 6.394665 1.319648 1.353654 11.696618 4.131092 26 C 3.742799 7.899339 9.661402 4.826413 6.834964 27 C 2.834354 6.492468 8.547546 4.827817 5.598396 28 C 4.877159 8.749871 10.577843 3.505768 7.930681 29 C 4.217641 7.498849 9.567414 3.506602 6.889058 30 C 5.070201 8.573670 10.537609 2.591244 7.957282 31 C 6.469863 9.704572 11.673141 1.157465 9.278295 32 H 3.325008 4.972104 6.096207 10.932758 2.140262 33 H 2.945199 2.741992 4.156930 9.416529 2.159467 34 H 4.039387 3.306868 3.916439 11.073482 2.190108 35 H 2.798505 5.294895 7.175589 9.317538 2.829825 36 H 4.063077 5.511922 6.989041 11.063081 2.770564 37 H 3.260639 6.391976 7.985923 10.147344 3.500255 38 H 3.785165 1.939528 4.073109 9.695233 1.941838 39 H 5.283145 3.548271 4.969616 11.525021 2.716205 40 H 7.563692 6.044641 5.772684 15.036531 4.718822 41 H 7.581042 5.292644 5.856663 13.993383 4.713444 42 H 6.381442 3.225870 2.149558 12.822538 4.015815 43 H 3.352698 7.361567 8.691941 7.729668 5.837563 44 H 7.104136 2.100440 2.149791 11.865726 4.966004 45 H 4.102064 8.321292 9.927695 5.627697 7.128952 46 H 2.454158 5.734753 7.876295 5.645876 4.812126 47 H 5.842129 9.705187 11.457064 3.487610 8.911059 48 H 4.846324 7.621433 9.751937 3.488861 7.211335 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571357 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741257 4.799342 2.435528 4.689844 6.172158 21 C 4.906918 2.534533 3.630148 6.128944 5.435022 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062659 5.077192 2.789307 5.182699 6.521384 24 C 4.943722 5.557894 7.046799 5.336506 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168892 6.702286 8.340927 6.600398 4.727597 27 C 5.221934 5.789636 7.053482 5.390242 4.121436 28 C 7.359263 7.823426 9.441744 7.676895 5.974098 29 C 6.582508 7.054515 8.321391 6.660289 5.505286 30 C 7.540191 7.980318 9.436513 7.705974 6.302365 31 C 8.919210 9.304565 10.739039 9.017141 7.717823 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583522 34 H 2.762396 1.088455 2.830492 4.234386 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779308 3.761193 39 H 3.766053 3.875919 2.128356 3.651256 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627216 5.708556 3.420823 5.398480 7.033818 42 H 5.097119 2.872669 3.943428 6.407549 5.614298 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024070 7.292691 6.998828 45 H 6.352819 6.887932 8.610017 6.898650 4.855076 46 H 4.569964 5.179286 6.204800 4.639643 3.714095 47 H 8.297603 8.730602 10.426657 8.647368 6.869666 48 H 7.045081 7.476973 8.566703 6.994259 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310908 6.813597 4.518753 4.991480 22 C 6.653451 7.303323 1.365162 8.000748 8.563181 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807558 1.474510 9.259002 9.174061 25 C 4.884930 4.335532 7.259156 5.552324 5.060300 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102182 7.584427 2.482817 9.406185 8.956630 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421282 8.751568 3.760971 10.708813 10.114361 30 C 10.451523 9.975822 4.268980 11.775847 11.350083 31 C 11.800742 11.197006 5.702743 13.111172 12.562360 32 H 2.730160 3.848705 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123277 4.772274 4.158204 5.112104 35 H 4.556614 3.852614 4.095673 5.578574 5.003824 36 H 3.369191 3.012598 5.347120 4.151960 3.854506 37 H 4.537841 4.636415 4.297593 5.499076 5.579847 38 H 4.018978 2.901428 4.941875 5.074520 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808450 7.077988 4.385748 5.369801 43 H 7.572998 8.342653 2.208949 8.908593 9.588879 44 H 5.769257 4.883563 7.970889 6.332162 5.513938 45 H 9.243958 9.555125 2.738252 10.607671 10.889875 46 H 7.337896 6.623294 2.669538 8.598774 7.985539 47 H 11.244596 11.186994 4.651642 12.609342 12.561420 48 H 9.757901 8.831086 4.627893 10.992480 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796842 2.536422 9.799522 0.000000 25 C 2.090657 7.685055 5.603404 7.941570 0.000000 26 C 8.858008 3.024204 11.097965 1.399388 9.079896 27 C 7.926422 3.767810 9.757178 1.398642 7.711949 28 C 9.884298 4.405457 12.201772 2.419770 9.893000 29 C 9.055989 4.948763 10.991058 2.419813 8.649357 30 C 9.976872 5.208546 12.156854 2.794630 9.699902 31 C 11.201760 6.618675 13.431963 4.228409 10.773466 32 H 4.947220 4.215793 4.824630 5.691174 6.037784 33 H 3.195664 3.839065 6.118455 4.637746 3.873897 34 H 2.645965 4.605474 5.097895 6.031640 4.138473 35 H 6.406644 4.861296 5.736620 4.900056 6.528371 36 H 6.159569 5.777532 4.329359 6.398920 6.583053 37 H 7.008453 4.625876 5.935976 5.362747 7.594564 38 H 3.697149 5.684935 5.120543 5.623548 3.160193 39 H 4.698340 7.295134 3.367642 7.440014 4.282999 40 H 5.025321 8.494585 2.159903 9.968123 6.297056 41 H 5.777238 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936324 5.163057 8.177384 3.149564 43 H 7.617151 1.079287 9.813015 2.940813 8.493912 44 H 3.135119 8.509976 6.189966 8.513116 1.080679 45 H 9.031731 2.727612 11.339839 2.159958 9.481561 46 H 7.302325 4.030903 8.852349 2.142500 6.975249 47 H 10.748569 5.065559 13.191733 3.402125 10.819564 48 H 9.362576 5.889198 11.143592 3.402376 8.723574 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731777 4.917628 6.823770 6.153567 7.008327 34 H 7.067704 6.470529 8.280229 7.775360 8.595844 35 H 6.224284 4.701960 7.166604 5.886429 7.024685 36 H 7.680933 6.375554 8.741103 7.614159 8.715066 37 H 6.504493 5.571599 7.605650 6.821235 7.746796 38 H 6.955614 5.255137 7.803161 6.327461 7.532593 39 H 8.826256 7.037805 9.711301 8.112414 9.396691 40 H 11.132484 10.224389 12.368128 11.554374 12.564773 41 H 11.230631 9.507903 12.165845 10.588784 11.876851 42 H 9.167937 8.470871 10.274691 9.656060 10.499823 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651638 8.133045 10.353594 8.948744 10.033901 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265164 0.000000 34 H 9.959631 2.608902 1.777350 0.000000 35 H 8.271470 3.056879 4.254526 4.738788 0.000000 36 H 9.999294 2.498745 4.718844 4.533596 1.773681 37 H 9.061964 2.475384 4.855802 4.874970 1.772259 38 H 8.700250 4.038326 2.603663 3.470057 3.477680 39 H 10.548643 4.311493 4.531879 4.585637 3.549693 40 H 13.927015 4.477942 6.132911 4.635489 6.447295 41 H 13.026647 5.789064 6.596795 6.113125 5.568041 42 H 11.771207 4.910172 3.575965 2.545160 6.840904 43 H 6.623869 5.149574 4.681486 5.390042 5.915653 44 H 11.009823 6.969151 4.770590 5.190582 7.126344 45 H 4.580014 6.836090 5.939916 7.091080 6.682261 46 H 4.595034 5.574948 4.423378 5.960532 3.854238 47 H 2.673218 8.949863 7.714395 9.121535 8.182243 48 H 2.673265 8.047484 6.637791 8.294711 6.107499 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163261 4.707230 2.416142 0.000000 40 H 4.955243 6.143329 6.051622 4.946092 0.000000 41 H 4.522488 6.287180 4.770828 2.497654 4.292754 42 H 6.428780 7.184706 4.526897 5.369510 4.672745 43 H 6.811777 5.584843 6.680563 8.355614 9.334177 44 H 7.266027 8.341990 3.683773 4.666418 7.111656 45 H 7.984712 6.706413 7.484890 9.329381 11.167910 46 H 5.552124 4.969937 4.337117 6.019853 9.470249 47 H 9.723133 8.513989 8.835234 10.768345 13.269628 48 H 7.863743 7.240220 6.406046 8.085244 11.896560 41 42 43 44 45 41 H 0.000000 42 H 6.244339 0.000000 43 H 10.484359 7.601757 0.000000 44 H 5.792654 4.165204 9.321242 0.000000 45 H 11.664993 9.218099 2.253673 10.135893 0.000000 46 H 8.490700 7.914066 4.778579 7.370114 4.288527 47 H 13.215804 11.090483 4.696740 11.287928 2.452413 48 H 10.533790 10.054197 6.327489 8.902284 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991989337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3289 2895. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000641 -0.000002942 -0.000002040 2 9 0.000000401 -0.000002152 -0.000000444 3 9 -0.000000260 0.000001297 0.000000353 4 8 -0.000000292 0.000001393 0.000000577 5 7 0.000000040 -0.000000952 0.000003011 6 7 0.000000007 -0.000000156 -0.000001395 7 7 -0.000000134 0.000000425 0.000003508 8 7 0.000000060 -0.000001089 0.000005237 9 7 -0.000000345 0.000002211 -0.000000638 10 6 -0.000000032 0.000000094 0.000000122 11 6 0.000000118 -0.000000397 -0.000001502 12 6 0.000000224 -0.000001278 0.000001377 13 6 -0.000000107 0.000000416 0.000000242 14 6 -0.000000099 0.000001019 -0.000002616 15 6 0.000000322 -0.000001018 -0.000001645 16 6 0.000000161 -0.000000720 0.000000028 17 6 -0.000000373 0.000001867 0.000000549 18 6 0.000000251 -0.000001231 -0.000001608 19 6 0.000000142 -0.000000451 0.000000041 20 6 -0.000000378 0.000002207 0.000000587 21 6 0.000000091 -0.000001558 0.000003786 22 6 0.000000530 -0.000002619 -0.000001921 23 6 -0.000000257 0.000001039 0.000000274 24 6 0.000000162 -0.000000444 -0.000001386 25 6 -0.000000282 0.000000372 0.000004958 26 6 0.000000327 -0.000001262 -0.000001682 27 6 -0.000000144 0.000001089 -0.000000942 28 6 0.000000161 -0.000000553 -0.000001541 29 6 -0.000000250 0.000001735 -0.000000687 30 6 -0.000000145 0.000000940 -0.000001033 31 6 -0.000000403 0.000001565 -0.000000772 32 1 0.000000275 -0.000001237 -0.000001877 33 1 0.000000228 -0.000001341 0.000001358 34 1 0.000000392 -0.000002301 0.000000984 35 1 -0.000000282 0.000001913 -0.000002305 36 1 -0.000000195 0.000001477 -0.000002597 37 1 -0.000000003 0.000000669 -0.000003812 38 1 -0.000000355 0.000001471 0.000001731 39 1 -0.000000550 0.000002758 0.000000767 40 1 0.000000257 -0.000001365 -0.000000237 41 1 -0.000000658 0.000003326 0.000000873 42 1 0.000000454 -0.000002783 0.000003442 43 1 0.000000748 -0.000003560 -0.000002136 44 1 -0.000000412 0.000001173 0.000005837 45 1 0.000000524 -0.000002392 -0.000002152 46 1 -0.000000299 0.000001667 -0.000000637 47 1 0.000000283 -0.000001205 -0.000001772 48 1 -0.000000543 0.000002886 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005837 RMS 0.000001589 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 0.000000033 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= 8.19D-12 DEPred=-4.49D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.25088449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69698 0.30302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 0.00000 2.49377 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.092743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742081 2.564960 2 9 0 -3.544094 -1.096316 1.742065 3 9 0 -7.012064 -1.095459 -1.396305 4 8 0 -0.865233 0.259269 -1.277708 5 7 0 -2.115873 2.041382 0.698013 6 7 0 1.541444 -1.027592 0.241455 7 7 0 -1.825209 2.732966 -0.428551 8 7 0 -3.466576 3.760630 0.715353 9 7 0 8.631466 0.989066 -1.646314 10 6 0 -1.554564 -0.222010 -0.147394 11 6 0 -0.891108 -1.573625 0.259088 12 6 0 -1.418866 0.803651 1.001175 13 6 0 -3.034124 -0.459187 -0.479892 14 6 0 -0.807395 -2.533720 -0.931444 15 6 0 0.474804 -1.398865 0.874060 16 6 0 -3.958746 -0.882449 0.470407 17 6 0 -3.520399 -0.262415 -1.771218 18 6 0 2.647328 -0.984036 1.066488 19 6 0 -5.295154 -1.103963 0.198066 20 6 0 -4.854917 -0.471508 -2.097407 21 6 0 -3.096832 2.668744 1.361328 22 6 0 2.403781 -1.338307 2.362191 23 6 0 -5.719128 -0.888643 -1.101626 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662899 3.751178 -0.373863 26 6 0 5.124087 -0.627897 1.248161 27 6 0 4.002224 -0.102795 -0.818200 28 6 0 6.330486 -0.227859 0.702089 29 6 0 5.204168 0.298882 -1.375149 30 6 0 6.375558 0.238891 -0.615458 31 6 0 7.623710 0.653821 -1.186137 32 1 0 -1.536248 -2.013693 1.023185 33 1 0 -0.361594 1.030405 1.145501 34 1 0 -1.833008 0.414638 1.929556 35 1 0 -0.149579 -2.126538 -1.698749 36 1 0 -1.795149 -2.698589 -1.365877 37 1 0 -0.410388 -3.497912 -0.606864 38 1 0 -1.056859 1.213264 -1.356944 39 1 0 -2.821393 0.056168 -2.533926 40 1 0 -5.975928 -1.431729 0.973053 41 1 0 -5.224421 -0.316792 -3.103697 42 1 0 -3.499208 2.303507 2.295330 43 1 0 3.089956 -1.379088 3.194274 44 1 0 -2.689078 4.508824 -1.144029 45 1 0 5.108148 -0.995840 2.267425 46 1 0 3.089266 -0.059004 -1.398352 47 1 0 7.239653 -0.278023 1.289800 48 1 0 5.240080 0.660280 -2.396350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099206 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709153 3.123453 4.796146 7 N 5.967295 4.725415 6.518961 2.786001 1.353484 8 N 7.173813 4.964883 6.372691 4.795707 2.186438 9 N 9.345742 12.809145 15.783782 9.531829 11.050273 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690734 2.945400 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086968 6.386126 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029061 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402175 5.654822 19 C 6.521441 2.334567 2.343047 4.864207 4.500107 20 C 7.398972 4.104898 2.352476 4.138058 4.650952 21 C 5.973852 3.810601 6.091208 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146608 5.883797 23 C 7.483052 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130765 5.192949 6.600621 25 C 7.102596 5.362076 6.591701 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560414 7.735938 27 C 4.972218 8.030502 11.074029 4.902486 6.657891 28 C 6.076777 9.967101 13.534387 7.478988 8.745883 29 C 6.288668 9.391256 12.295567 6.070312 7.804954 30 C 6.760815 10.283005 13.476596 7.271041 8.779441 31 C 8.190625 11.677208 14.741439 8.498600 10.016727 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306472 3.873905 7.430264 2.592343 2.073600 34 H 3.422985 2.290404 6.337536 3.353696 2.059856 35 H 4.374092 4.941993 6.946099 2.526165 5.194452 36 H 4.778497 3.909654 5.457761 3.101844 5.179752 37 H 3.805955 4.594045 7.069450 3.843608 5.940973 38 H 5.231915 4.596124 6.387192 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858013 40 H 6.916778 2.572489 2.607778 5.834776 5.199824 41 H 8.356735 5.187733 2.591753 4.761155 5.447665 42 H 5.871825 3.444838 6.125463 4.887058 2.129260 43 H 2.452044 6.797020 11.099760 6.190829 6.710558 44 H 8.040148 6.362247 7.082362 4.626338 3.132084 45 H 4.433534 8.668759 12.662242 7.058651 7.992137 46 H 4.901232 7.412132 10.154364 3.969120 5.991648 47 H 6.775762 10.824202 14.525660 8.518801 9.656901 48 H 7.110883 9.867818 12.417639 6.219889 8.098925 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670810 12.634146 0.000000 10 C 3.222644 2.980634 4.501282 10.366710 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394843 1.545835 13 C 4.666824 3.413788 4.407094 11.812873 1.534895 14 C 3.026739 5.387655 7.028657 10.100156 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293173 4.675512 12.903353 2.568647 17 C 5.500782 3.694419 4.729780 12.216777 2.550087 18 C 1.380419 6.004568 7.746933 6.860199 4.439605 19 C 6.837161 5.211064 5.222600 14.203283 3.858652 20 C 6.833223 4.715175 5.267837 13.572741 3.841501 21 C 6.035778 2.196547 1.321441 12.223756 3.607117 22 C 2.310345 6.499836 7.948102 7.763300 4.817949 23 C 7.385057 5.360195 5.476417 14.483163 4.324182 24 C 2.458987 6.711189 8.584839 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696627 4.131091 26 C 3.742800 7.899334 9.661394 4.826413 6.834962 27 C 2.834353 6.492483 8.547561 4.827817 5.598400 28 C 4.877160 8.749868 10.577837 3.505768 7.930680 29 C 4.217640 7.498863 9.567429 3.506602 6.889062 30 C 5.070201 8.573676 10.537614 2.591244 7.957283 31 C 6.469863 9.704579 11.673147 1.157465 9.278296 32 H 3.325008 4.972103 6.096206 10.932758 2.140262 33 H 2.945199 2.741993 4.156930 9.416531 2.159467 34 H 4.039386 3.306868 3.916438 11.073483 2.190109 35 H 2.798505 5.294895 7.175590 9.317537 2.829826 36 H 4.063077 5.511921 6.989041 11.063080 2.770564 37 H 3.260640 6.391976 7.985923 10.147342 3.500255 38 H 3.785167 1.939528 4.073110 9.695238 1.941837 39 H 5.283145 3.548273 4.969619 11.525023 2.716205 40 H 7.563692 6.044638 5.772681 15.036532 4.718822 41 H 7.581042 5.292644 5.856666 13.993385 4.713444 42 H 6.381441 3.225870 2.149558 12.822541 4.015816 43 H 3.352698 7.361569 8.691942 7.729669 5.837563 44 H 7.104138 2.100440 2.149791 11.865736 4.966003 45 H 4.102066 8.321281 9.927679 5.627697 7.128948 46 H 2.454156 5.734778 7.876320 5.645876 4.812133 47 H 5.842130 9.705180 11.457052 3.487609 8.911057 48 H 4.846323 7.621455 9.751960 3.488861 7.211341 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906918 2.534532 3.630148 6.128944 5.435021 22 C 3.915957 4.588352 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943723 5.557895 7.046800 5.336506 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168893 6.702281 8.340925 6.600403 4.727598 27 C 5.221933 5.789645 7.053485 5.390236 4.121436 28 C 7.359264 7.823422 9.441743 7.676898 5.974098 29 C 6.582507 7.054522 8.321394 6.660284 5.505285 30 C 7.540191 7.980320 9.436514 7.705973 6.302365 31 C 8.919210 9.304567 10.739040 9.017139 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708557 3.420823 5.398478 7.033817 42 H 5.097119 2.872669 3.943430 6.407550 5.614297 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998829 45 H 6.352821 6.887922 8.610014 6.898658 4.855077 46 H 4.569963 5.179301 6.204806 4.639632 3.714094 47 H 8.297604 8.730595 10.426655 8.647374 6.869667 48 H 7.045080 7.476985 8.566707 6.994251 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310910 6.813597 4.518752 4.991482 22 C 6.653451 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908483 7.807559 1.474511 9.259002 9.174061 25 C 4.884928 4.335532 7.259158 5.552321 5.060300 26 C 9.119625 9.163917 2.508820 10.482839 10.526054 27 C 8.102185 7.584430 2.482817 9.406187 8.956632 28 C 10.312636 10.156692 3.777598 11.669495 11.532987 29 C 9.421285 8.751571 3.760971 10.708815 10.114364 30 C 10.451524 9.975824 4.268980 11.775848 11.350084 31 C 11.800743 11.197007 5.702743 13.111173 12.562361 32 H 2.730160 3.848703 4.308639 3.954466 4.809365 33 H 4.129681 4.489619 3.621853 5.458312 5.741267 34 H 2.886229 4.123278 4.772273 4.158204 5.112106 35 H 4.556616 3.852614 4.095673 5.578575 5.003824 36 H 3.369192 3.012595 5.347120 4.151961 3.854504 37 H 4.537841 4.636413 4.297593 5.499076 5.579845 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808453 7.077987 4.385749 5.369804 43 H 7.572998 8.342653 2.208949 8.908592 9.588879 44 H 5.769254 4.883562 7.970892 6.332158 5.513937 45 H 9.243955 9.555123 2.738252 10.607668 10.889874 46 H 7.337901 6.623298 2.669538 8.598778 7.985542 47 H 11.244594 11.186993 4.651642 12.609340 12.561419 48 H 9.757905 8.831091 4.627893 10.992484 10.162642 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796844 2.536422 9.799523 0.000000 25 C 2.090657 7.685057 5.603402 7.941574 0.000000 26 C 8.858000 3.024204 11.097964 1.399388 9.079891 27 C 7.926435 3.767811 9.757180 1.398642 7.711965 28 C 9.884293 4.405456 12.201772 2.419770 9.892997 29 C 9.056001 4.948764 10.991061 2.419813 8.649374 30 C 9.976876 5.208547 12.156855 2.794630 9.699909 31 C 11.201764 6.618675 13.431964 4.228409 10.773474 32 H 4.947220 4.215793 4.824629 5.691174 6.037783 33 H 3.195664 3.839066 6.118455 4.637747 3.873897 34 H 2.645965 4.605472 5.097896 6.031640 4.138473 35 H 6.406645 4.861295 5.736620 4.900055 6.528372 36 H 6.159569 5.777532 4.329358 6.398920 6.583052 37 H 7.008453 4.625877 5.935974 5.362748 7.594564 38 H 3.697150 5.684937 5.120542 5.623551 3.160193 39 H 4.698343 7.295133 3.367642 7.440014 4.283001 40 H 5.025319 8.494585 2.159903 9.968123 6.297053 41 H 5.777241 9.439751 2.140102 9.853658 5.528271 42 H 1.080585 6.936322 5.163059 8.177384 3.149564 43 H 7.617151 1.079287 9.813014 2.940813 8.493914 44 H 3.135119 8.509978 6.189964 8.513121 1.080679 45 H 9.031716 2.727611 11.339837 2.159959 9.481548 46 H 7.302346 4.030904 8.852353 2.142500 6.975276 47 H 10.748558 5.065559 13.191732 3.402125 10.819555 48 H 9.362595 5.889199 11.143596 3.402376 8.723599 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518857 8.387846 33 H 5.731771 4.917638 6.823765 6.153576 7.008329 34 H 7.067698 6.470536 8.280225 7.775366 8.595845 35 H 6.224288 4.701954 7.166607 5.886423 7.024684 36 H 7.680937 6.375549 8.741106 7.614154 8.715065 37 H 6.504500 5.571591 7.605656 6.821227 7.746795 38 H 6.955612 5.255147 7.803161 6.327470 7.532597 39 H 8.826255 7.037807 9.711301 8.112417 9.396692 40 H 11.132483 10.224391 12.368127 11.554376 12.564774 41 H 11.230631 9.507905 12.165845 10.588786 11.876852 42 H 9.167928 8.470882 10.274683 9.656070 10.499825 43 H 2.913646 4.308261 4.247041 5.307080 5.284610 44 H 9.651633 8.133063 10.353591 8.948763 10.033909 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327270 3.265165 0.000000 34 H 9.959632 2.608902 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738788 0.000000 36 H 9.999293 2.498746 4.718844 4.533597 1.773681 37 H 9.061963 2.475384 4.855802 4.874970 1.772259 38 H 8.700254 4.038326 2.603663 3.470057 3.477681 39 H 10.548645 4.311491 4.531879 4.585638 3.549692 40 H 13.927016 4.477941 6.132911 4.635489 6.447296 41 H 13.026649 5.789063 6.596795 6.113126 5.568040 42 H 11.771210 4.910171 3.575964 2.545160 6.840905 43 H 6.623870 5.149574 4.681487 5.390041 5.915652 44 H 11.009833 6.969150 4.770590 5.190581 7.126345 45 H 4.580014 6.836092 5.939904 7.091068 6.682269 46 H 4.595034 5.574946 4.423396 5.960545 3.854225 47 H 2.673218 8.949865 7.714387 9.121527 8.182248 48 H 2.673265 8.047483 6.637805 8.294721 6.107490 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163257 4.707228 2.416142 0.000000 40 H 4.955244 6.143329 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497655 4.292754 42 H 6.428780 7.184706 4.526898 5.369514 4.672745 43 H 6.811777 5.584843 6.680565 8.355614 9.334176 44 H 7.266025 8.341990 3.683773 4.666419 7.111651 45 H 7.984720 6.706426 7.484885 9.329379 11.167907 46 H 5.552114 4.969921 4.337134 6.019858 9.470253 47 H 9.723138 8.513998 8.835231 10.768344 13.269626 48 H 7.863735 7.240208 6.406060 8.085248 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244344 0.000000 43 H 10.484358 7.601755 0.000000 44 H 5.792654 4.165204 9.321245 0.000000 45 H 11.664992 9.218082 2.253670 10.135880 0.000000 46 H 8.490703 7.914085 4.778581 7.370142 4.288527 47 H 13.215803 11.090470 4.696739 11.287920 2.452413 48 H 10.533793 10.054214 6.327491 8.902311 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991156643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3405 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2363 1745. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000623 -0.000002906 -0.000002020 2 9 0.000000411 -0.000002156 -0.000000377 3 9 -0.000000291 0.000001310 0.000000351 4 8 -0.000000283 0.000001392 0.000000604 5 7 0.000000137 -0.000000892 0.000002838 6 7 0.000000047 -0.000000257 -0.000001419 7 7 -0.000000299 0.000000395 0.000003743 8 7 -0.000000029 -0.000000904 0.000005142 9 7 -0.000000307 0.000002221 -0.000000666 10 6 -0.000000056 0.000000069 0.000000203 11 6 0.000000123 -0.000000332 -0.000001526 12 6 0.000000194 -0.000001219 0.000001334 13 6 -0.000000082 0.000000391 0.000000267 14 6 -0.000000107 0.000001040 -0.000002590 15 6 0.000000243 -0.000001028 -0.000001656 16 6 0.000000190 -0.000000688 -0.000000113 17 6 -0.000000366 0.000001868 0.000000575 18 6 0.000000343 -0.000001127 -0.000001548 19 6 0.000000020 -0.000000454 -0.000000074 20 6 -0.000000428 0.000002197 0.000000598 21 6 0.000000237 -0.000001759 0.000003794 22 6 0.000000537 -0.000002649 -0.000001986 23 6 -0.000000155 0.000001001 0.000000402 24 6 0.000000095 -0.000000449 -0.000001413 25 6 -0.000000151 0.000000290 0.000004890 26 6 0.000000306 -0.000001274 -0.000001739 27 6 -0.000000153 0.000001081 -0.000000860 28 6 0.000000200 -0.000000557 -0.000001706 29 6 -0.000000198 0.000001784 -0.000000620 30 6 -0.000000056 0.000000941 -0.000000988 31 6 -0.000000550 0.000001527 -0.000000691 32 1 0.000000304 -0.000001250 -0.000001873 33 1 0.000000205 -0.000001353 0.000001362 34 1 0.000000412 -0.000002298 0.000000968 35 1 -0.000000280 0.000001907 -0.000002312 36 1 -0.000000193 0.000001470 -0.000002602 37 1 0.000000011 0.000000647 -0.000003818 38 1 -0.000000343 0.000001484 0.000001720 39 1 -0.000000557 0.000002773 0.000000767 40 1 0.000000276 -0.000001361 -0.000000242 41 1 -0.000000654 0.000003332 0.000000867 42 1 0.000000401 -0.000002796 0.000003513 43 1 0.000000737 -0.000003556 -0.000002140 44 1 -0.000000430 0.000001202 0.000005848 45 1 0.000000532 -0.000002465 -0.000002139 46 1 -0.000000321 0.000001730 -0.000000631 47 1 0.000000266 -0.000001264 -0.000001792 48 1 -0.000000562 0.000002943 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001592 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 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.77D-11 DEPred=-6.09D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.48873904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38840 0.61160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 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A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 0.00000 2.11016 A38 2.18981 0.00000 -0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 -0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A54 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 -0.00000 0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 0.00000 2.07457 A66 1.99941 -0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 0.00000 2.12561 A68 2.15816 0.00000 -0.00000 0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 -0.00000 0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 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0.00000 -0.00000 0.00461 D25 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D26 0.00663 0.00000 -0.00000 0.00000 0.00000 0.00663 D27 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 0.00000 -0.00000 0.00000 0.00000 -0.91215 D31 1.25636 -0.00000 -0.00000 0.00000 0.00000 1.25636 D32 -2.97870 0.00000 -0.00000 0.00000 0.00000 -2.97870 D33 -2.98154 0.00000 -0.00000 0.00000 0.00000 -2.98154 D34 -0.81303 -0.00000 -0.00000 0.00000 0.00000 -0.81303 D35 1.23510 0.00000 -0.00000 0.00000 0.00000 1.23510 D36 1.18126 0.00000 -0.00000 0.00000 0.00000 1.18126 D37 -2.93341 -0.00000 -0.00000 0.00000 0.00000 -2.93341 D38 -0.88528 0.00000 -0.00000 0.00000 0.00000 -0.88528 D39 1.16857 -0.00000 -0.00000 0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 -0.00000 0.00000 -0.00000 -0.91750 D41 -3.01943 -0.00000 -0.00000 0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 -0.00000 0.00000 -0.00000 -3.06437 D43 1.13275 0.00000 -0.00000 0.00000 -0.00000 1.13275 D44 -0.96918 -0.00000 -0.00000 0.00000 -0.00000 -0.96918 D45 -0.95383 -0.00000 -0.00000 0.00000 -0.00000 -0.95383 D46 -3.03990 -0.00000 -0.00000 0.00000 -0.00000 -3.03990 D47 1.14137 -0.00000 -0.00000 0.00000 -0.00000 1.14137 D48 -3.09425 -0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05213 -0.00000 -0.00000 0.00000 -0.00000 0.05213 D50 1.13064 0.00000 -0.00000 0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 -0.00000 0.00000 -0.00000 -2.00616 D52 -0.98712 -0.00000 -0.00000 0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 -0.00000 0.00000 -0.00000 2.15926 D54 1.12534 0.00000 -0.00000 0.00000 -0.00000 1.12534 D55 -0.97769 0.00000 -0.00000 0.00000 -0.00000 -0.97769 D56 -3.06678 0.00000 -0.00000 0.00000 -0.00000 -3.06678 D57 -1.07383 -0.00000 -0.00000 0.00000 -0.00000 -1.07383 D58 3.10631 -0.00000 -0.00000 0.00000 -0.00000 3.10631 D59 1.01722 -0.00000 -0.00000 0.00000 -0.00000 1.01722 D60 -3.11874 0.00000 -0.00000 0.00000 -0.00000 -3.11874 D61 1.06141 0.00000 -0.00000 0.00000 -0.00000 1.06141 D62 -1.02768 0.00000 -0.00000 0.00000 -0.00000 -1.02768 D63 1.94439 0.00000 0.00000 0.00000 0.00000 1.94439 D64 -1.22741 0.00000 0.00000 0.00000 0.00000 -1.22740 D65 -2.15642 0.00000 0.00000 0.00000 0.00000 -2.15642 D66 0.95496 0.00000 0.00000 0.00000 0.00000 0.95497 D67 -0.09381 0.00000 0.00000 0.00000 0.00000 -0.09381 D68 3.01758 0.00000 0.00000 0.00000 0.00000 3.01758 D69 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D73 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14056 D74 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 -0.00000 0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 -0.00000 0.00000 -0.00000 -3.12986 D77 -3.13910 0.00000 -0.00000 0.00000 -0.00000 -3.13910 D78 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D79 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 -0.00000 0.00000 -0.00000 -0.00057 D82 -3.14093 0.00000 -0.00000 0.00000 -0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D86 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00281 D89 -3.03205 0.00000 0.00001 -0.00000 0.00001 -3.03204 D90 0.11023 0.00000 0.00001 -0.00000 0.00001 0.11024 D91 0.11475 0.00000 0.00001 0.00000 0.00001 0.11476 D92 -3.02615 0.00000 0.00001 0.00000 0.00001 -3.02614 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 -0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 -0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 -0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 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=-7.253118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742081 2.564961 2 9 0 -3.544094 -1.096315 1.742066 3 9 0 -7.012064 -1.095460 -1.396303 4 8 0 -0.865233 0.259267 -1.277709 5 7 0 -2.115872 2.041382 0.698010 6 7 0 1.541443 -1.027592 0.241456 7 7 0 -1.825207 2.732965 -0.428554 8 7 0 -3.466575 3.760630 0.715349 9 7 0 8.631465 0.989069 -1.646313 10 6 0 -1.554564 -0.222011 -0.147394 11 6 0 -0.891108 -1.573625 0.259089 12 6 0 -1.418866 0.803651 1.001174 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807395 -2.533721 -0.931442 15 6 0 0.474804 -1.398865 0.874061 16 6 0 -3.958746 -0.882449 0.470408 17 6 0 -3.520399 -0.262417 -1.771217 18 6 0 2.647328 -0.984036 1.066489 19 6 0 -5.295154 -1.103963 0.198067 20 6 0 -4.854917 -0.471510 -2.097406 21 6 0 -3.096831 2.668745 1.361324 22 6 0 2.403781 -1.338306 2.362192 23 6 0 -5.719128 -0.888643 -1.101625 24 6 0 3.943463 -0.568811 0.499213 25 6 0 -2.662897 3.751178 -0.373867 26 6 0 5.124089 -0.627907 1.248158 27 6 0 4.002221 -0.102784 -0.818196 28 6 0 6.330488 -0.227868 0.702086 29 6 0 5.204165 0.298893 -1.375145 30 6 0 6.375557 0.238892 -0.615457 31 6 0 7.623709 0.653823 -1.186136 32 1 0 -1.536248 -2.013693 1.023187 33 1 0 -0.361593 1.030405 1.145499 34 1 0 -1.833008 0.414640 1.929556 35 1 0 -0.149579 -2.126540 -1.698747 36 1 0 -1.795149 -2.698591 -1.365875 37 1 0 -0.410388 -3.497913 -0.606861 38 1 0 -1.056858 1.213262 -1.356945 39 1 0 -2.821393 0.056165 -2.533926 40 1 0 -5.975928 -1.431727 0.973054 41 1 0 -5.224421 -0.316794 -3.103697 42 1 0 -3.499208 2.303509 2.295327 43 1 0 3.089956 -1.379086 3.194275 44 1 0 -2.689076 4.508823 -1.144034 45 1 0 5.108151 -0.995858 2.267419 46 1 0 3.089262 -0.058987 -1.398345 47 1 0 7.239656 -0.278040 1.289794 48 1 0 5.240076 0.660300 -2.396343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099207 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302758 8.709153 3.123453 4.796145 7 N 5.967295 4.725415 6.518962 2.786001 1.353485 8 N 7.173814 4.964884 6.372690 4.795707 2.186438 9 N 9.345742 12.809144 15.783782 9.531828 11.050270 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690734 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086968 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029061 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402175 5.654822 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973853 3.810602 6.091207 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146608 5.883797 23 C 7.483052 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130765 5.192949 6.600619 25 C 7.102596 5.362077 6.591701 4.030133 2.090827 26 C 4.703768 8.694869 12.429722 6.560415 7.735942 27 C 4.972218 8.030499 11.074028 4.902483 6.657883 28 C 6.076777 9.967102 13.534387 7.478989 8.745885 29 C 6.288668 9.391254 12.295566 6.070309 7.804947 30 C 6.760815 10.283004 13.476595 7.271041 8.779439 31 C 8.190625 11.677207 14.741439 8.498599 10.016724 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306473 3.873905 7.430264 2.592344 2.073600 34 H 3.422985 2.290404 6.337536 3.353696 2.059856 35 H 4.374092 4.941993 6.946100 2.526164 5.194452 36 H 4.778497 3.909654 5.457761 3.101844 5.179752 37 H 3.805954 4.594045 7.069450 3.843608 5.940973 38 H 5.231916 4.596124 6.387192 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858012 40 H 6.916778 2.572489 2.607779 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871826 3.444839 6.125462 4.887058 2.129260 43 H 2.452044 6.797020 11.099760 6.190828 6.710558 44 H 8.040148 6.362248 7.082362 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058653 7.992145 46 H 4.901232 7.412129 10.154363 3.969115 5.991635 47 H 6.775763 10.824204 14.525661 8.518802 9.656906 48 H 7.110882 9.867815 12.417638 6.219885 8.098913 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670806 12.634142 0.000000 10 C 3.222643 2.980634 4.501282 10.366709 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394840 1.545835 13 C 4.666823 3.413789 4.407093 11.812872 1.534895 14 C 3.026740 5.387655 7.028657 10.100157 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293174 4.675512 12.903352 2.568647 17 C 5.500781 3.694419 4.729779 12.216776 2.550087 18 C 1.380419 6.004567 7.746932 6.860199 4.439605 19 C 6.837161 5.211065 5.222600 14.203282 3.858652 20 C 6.833223 4.715175 5.267836 13.572740 3.841501 21 C 6.035778 2.196547 1.321441 12.223753 3.607117 22 C 2.310345 6.499835 7.948102 7.763300 4.817949 23 C 7.385057 5.360195 5.476416 14.483163 4.324182 24 C 2.458987 6.711187 8.584837 5.385873 5.546772 25 C 6.394665 1.319648 1.353654 11.696622 4.131091 26 C 3.742799 7.899338 9.661399 4.826413 6.834963 27 C 2.834354 6.492474 8.547552 4.827817 5.598398 28 C 4.877160 8.749871 10.577841 3.505768 7.930680 29 C 4.217641 7.498855 9.567420 3.506602 6.889059 30 C 5.070201 8.573673 10.537611 2.591244 7.957282 31 C 6.469863 9.704575 11.673144 1.157465 9.278295 32 H 3.325008 4.972103 6.096206 10.932758 2.140262 33 H 2.945199 2.741993 4.156931 9.416529 2.159467 34 H 4.039386 3.306868 3.916438 11.073481 2.190109 35 H 2.798505 5.294895 7.175590 9.317537 2.829825 36 H 4.063077 5.511921 6.989040 11.063081 2.770564 37 H 3.260640 6.391976 7.985923 10.147343 3.500255 38 H 3.785166 1.939528 4.073109 9.695236 1.941837 39 H 5.283145 3.548272 4.969618 11.525022 2.716205 40 H 7.563692 6.044639 5.772681 15.036531 4.718822 41 H 7.581042 5.292643 5.856665 13.993384 4.713444 42 H 6.381441 3.225870 2.149558 12.822538 4.015815 43 H 3.352698 7.361568 8.691942 7.729668 5.837563 44 H 7.104137 2.100440 2.149791 11.865732 4.966003 45 H 4.102065 8.321289 9.927690 5.627697 7.128950 46 H 2.454157 5.734763 7.876305 5.645876 4.812129 47 H 5.842129 9.705185 11.457060 3.487609 8.911058 48 H 4.846323 7.621442 9.751946 3.488861 7.211337 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435021 22 C 3.915957 4.588352 6.198476 4.752756 2.437039 23 C 5.062659 5.077192 2.789307 5.182699 6.521384 24 C 4.943723 5.557894 7.046799 5.336506 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158362 26 C 6.168893 6.702284 8.340926 6.600400 4.727597 27 C 5.221934 5.789639 7.053483 5.390240 4.121436 28 C 7.359263 7.823424 9.441744 7.676896 5.974098 29 C 6.582507 7.054517 8.321392 6.660288 5.505286 30 C 7.540191 7.980318 9.436514 7.705974 6.302365 31 C 8.919210 9.304565 10.739039 9.017140 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734207 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651254 4.959476 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943429 6.407549 5.614297 43 H 4.949953 5.468409 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352820 6.887928 8.610015 6.898653 4.855077 46 H 4.569964 5.179291 6.204803 4.639639 3.714094 47 H 8.297604 8.730599 10.426656 8.647370 6.869666 48 H 7.045081 7.476977 8.566705 6.994256 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310909 6.813597 4.518752 4.991481 22 C 6.653451 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807559 1.474511 9.259002 9.174061 25 C 4.884928 4.335532 7.259157 5.552321 5.060299 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102183 7.584428 2.482817 9.406186 8.956631 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421283 8.751569 3.760971 10.708814 10.114362 30 C 10.451523 9.975823 4.268980 11.775847 11.350084 31 C 11.800743 11.197007 5.702742 13.111172 12.562360 32 H 2.730160 3.848704 4.308639 3.954466 4.809365 33 H 4.129681 4.489619 3.621853 5.458312 5.741267 34 H 2.886229 4.123278 4.772272 4.158204 5.112105 35 H 4.556616 3.852614 4.095673 5.578575 5.003825 36 H 3.369192 3.012596 5.347120 4.151961 3.854505 37 H 4.537841 4.636414 4.297593 5.499076 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700248 4.808451 7.077986 4.385748 5.369802 43 H 7.572998 8.342653 2.208949 8.908592 9.588879 44 H 5.769254 4.883562 7.970891 6.332159 5.513937 45 H 9.243956 9.555124 2.738252 10.607669 10.889875 46 H 7.337898 6.623296 2.669538 8.598775 7.985540 47 H 11.244595 11.186993 4.651642 12.609341 12.561420 48 H 9.757903 8.831088 4.627893 10.992482 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796843 2.536422 9.799523 0.000000 25 C 2.090657 7.685057 5.603402 7.941572 0.000000 26 C 8.858005 3.024204 11.097964 1.399388 9.079895 27 C 7.926427 3.767810 9.757179 1.398642 7.711955 28 C 9.884296 4.405457 12.201772 2.419770 9.893000 29 C 9.055993 4.948763 10.991060 2.419813 8.649364 30 C 9.976873 5.208546 12.156854 2.794630 9.699906 31 C 11.201761 6.618675 13.431963 4.228409 10.773470 32 H 4.947220 4.215793 4.824629 5.691174 6.037783 33 H 3.195664 3.839066 6.118455 4.637746 3.873897 34 H 2.645965 4.605472 5.097895 6.031639 4.138473 35 H 6.406645 4.861295 5.736621 4.900056 6.528372 36 H 6.159569 5.777532 4.329359 6.398920 6.583052 37 H 7.008453 4.625876 5.935975 5.362748 7.594564 38 H 3.697149 5.684937 5.120542 5.623550 3.160193 39 H 4.698342 7.295133 3.367642 7.440014 4.283000 40 H 5.025319 8.494585 2.159903 9.968123 6.297053 41 H 5.777240 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936322 5.163058 8.177383 3.149564 43 H 7.617151 1.079287 9.813014 2.940813 8.493913 44 H 3.135119 8.509978 6.189964 8.513119 1.080679 45 H 9.031725 2.727612 11.339838 2.159959 9.481557 46 H 7.302332 4.030904 8.852351 2.142500 6.975260 47 H 10.748564 5.065559 13.191733 3.402125 10.819562 48 H 9.362583 5.889198 11.143594 3.402376 8.723584 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731774 4.917631 6.823768 6.153570 7.008327 34 H 7.067701 6.470531 8.280227 7.775362 8.595843 35 H 6.224285 4.701958 7.166605 5.886427 7.024685 36 H 7.680934 6.375552 8.741104 7.614158 8.715066 37 H 6.504496 5.571597 7.605653 6.821232 7.746796 38 H 6.955614 5.255142 7.803162 6.327465 7.532596 39 H 8.826256 7.037806 9.711301 8.112415 9.396691 40 H 11.132484 10.224390 12.368128 11.554375 12.564774 41 H 11.230631 9.507904 12.165845 10.588785 11.876852 42 H 9.167933 8.470874 10.274687 9.656063 10.499823 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651637 8.133053 10.353594 8.948753 10.033906 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327267 3.265165 0.000000 34 H 9.959630 2.608902 1.777350 0.000000 35 H 8.271469 3.056879 4.254526 4.738788 0.000000 36 H 9.999293 2.498746 4.718844 4.533597 1.773681 37 H 9.061964 2.475384 4.855802 4.874970 1.772259 38 H 8.700252 4.038326 2.603663 3.470057 3.477680 39 H 10.548644 4.311492 4.531879 4.585638 3.549692 40 H 13.927015 4.477941 6.132911 4.635489 6.447297 41 H 13.026648 5.789063 6.596795 6.113126 5.568041 42 H 11.771207 4.910171 3.575965 2.545160 6.840904 43 H 6.623869 5.149574 4.681487 5.390041 5.915652 44 H 11.009828 6.969151 4.770590 5.190582 7.126344 45 H 4.580014 6.836091 5.939911 7.091075 6.682264 46 H 4.595033 5.574948 4.423384 5.960536 3.854233 47 H 2.673218 8.949864 7.714391 9.121531 8.182245 48 H 2.673265 8.047484 6.637795 8.294713 6.107496 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955244 6.143329 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428780 7.184706 4.526897 5.369512 4.672745 43 H 6.811777 5.584843 6.680564 8.355614 9.334176 44 H 7.266025 8.341989 3.683773 4.666419 7.111652 45 H 7.984715 6.706418 7.484889 9.329380 11.167908 46 H 5.552120 4.969932 4.337124 6.019855 9.470250 47 H 9.723135 8.513993 8.835234 10.768344 13.269627 48 H 7.863740 7.240216 6.406052 8.085246 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601756 0.000000 44 H 5.792653 4.165204 9.321245 0.000000 45 H 11.664992 9.218092 2.253672 10.135890 0.000000 46 H 8.490702 7.914072 4.778580 7.370125 4.288527 47 H 13.215804 11.090477 4.696740 11.287926 2.452413 48 H 10.533791 10.054203 6.327490 8.902295 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991996924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2132 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3402 3186. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000002934 -0.000002056 2 9 0.000000416 -0.000002156 -0.000000381 3 9 -0.000000281 0.000001305 0.000000353 4 8 -0.000000286 0.000001425 0.000000601 5 7 0.000000138 -0.000000831 0.000002750 6 7 0.000000054 -0.000000264 -0.000001426 7 7 -0.000000316 0.000000341 0.000003817 8 7 -0.000000097 -0.000000824 0.000005152 9 7 -0.000000246 0.000002225 -0.000000701 10 6 -0.000000057 0.000000077 0.000000219 11 6 0.000000121 -0.000000335 -0.000001499 12 6 0.000000151 -0.000001164 0.000001330 13 6 -0.000000097 0.000000392 0.000000243 14 6 -0.000000108 0.000001017 -0.000002606 15 6 0.000000207 -0.000001004 -0.000001623 16 6 0.000000188 -0.000000687 -0.000000122 17 6 -0.000000351 0.000001868 0.000000603 18 6 0.000000338 -0.000001113 -0.000001531 19 6 0.000000053 -0.000000458 -0.000000045 20 6 -0.000000433 0.000002195 0.000000600 21 6 0.000000319 -0.000001868 0.000003823 22 6 0.000000548 -0.000002648 -0.000001975 23 6 -0.000000173 0.000001009 0.000000371 24 6 0.000000078 -0.000000448 -0.000001414 25 6 -0.000000090 0.000000229 0.000004871 26 6 0.000000345 -0.000001198 -0.000001701 27 6 -0.000000135 0.000001032 -0.000000937 28 6 0.000000190 -0.000000456 -0.000001741 29 6 -0.000000115 0.000001690 -0.000000591 30 6 0.000000008 0.000000957 -0.000001043 31 6 -0.000000736 0.000001480 -0.000000590 32 1 0.000000313 -0.000001251 -0.000001880 33 1 0.000000187 -0.000001358 0.000001357 34 1 0.000000419 -0.000002295 0.000000957 35 1 -0.000000281 0.000001912 -0.000002308 36 1 -0.000000190 0.000001470 -0.000002601 37 1 0.000000006 0.000000648 -0.000003818 38 1 -0.000000335 0.000001486 0.000001702 39 1 -0.000000560 0.000002772 0.000000772 40 1 0.000000269 -0.000001366 -0.000000245 41 1 -0.000000660 0.000003331 0.000000863 42 1 0.000000384 -0.000002784 0.000003533 43 1 0.000000746 -0.000003564 -0.000002143 44 1 -0.000000435 0.000001210 0.000005844 45 1 0.000000512 -0.000002394 -0.000002104 46 1 -0.000000311 0.000001657 -0.000000649 47 1 0.000000237 -0.000001197 -0.000001762 48 1 -0.000000565 0.000002865 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001589 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 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= 5.91D-12 DEPred=-7.25D-12 R=-8.15D-01 Trust test=-8.15D-01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.09789814D-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: 0.41568 0.58432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 -0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 -0.00000 0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 -0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 -0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 -0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 -0.00000 0.00000 0.00000 0.00000 2.18981 A39 2.07790 -0.00000 -0.00000 0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 -0.00000 0.00000 0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 -0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 -0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06842 0.00000 -0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 -0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 -0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 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-3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.798624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742079 2.564961 2 9 0 -3.544094 -1.096317 1.742065 3 9 0 -7.012064 -1.095461 -1.396306 4 8 0 -0.865233 0.259269 -1.277707 5 7 0 -2.115874 2.041382 0.698012 6 7 0 1.541444 -1.027592 0.241455 7 7 0 -1.825209 2.732966 -0.428551 8 7 0 -3.466576 3.760630 0.715352 9 7 0 8.631466 0.989064 -1.646315 10 6 0 -1.554565 -0.222010 -0.147393 11 6 0 -0.891108 -1.573625 0.259089 12 6 0 -1.418867 0.803651 1.001176 13 6 0 -3.034124 -0.459187 -0.479892 14 6 0 -0.807394 -2.533720 -0.931442 15 6 0 0.474804 -1.398864 0.874060 16 6 0 -3.958746 -0.882451 0.470406 17 6 0 -3.520399 -0.262415 -1.771218 18 6 0 2.647328 -0.984035 1.066489 19 6 0 -5.295154 -1.103965 0.198065 20 6 0 -4.854917 -0.471509 -2.097407 21 6 0 -3.096833 2.668745 1.361327 22 6 0 2.403781 -1.338305 2.362192 23 6 0 -5.719128 -0.888644 -1.101627 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662898 3.751178 -0.373864 26 6 0 5.124088 -0.627901 1.248159 27 6 0 4.002223 -0.102791 -0.818199 28 6 0 6.330487 -0.227863 0.702087 29 6 0 5.204167 0.298885 -1.375148 30 6 0 6.375558 0.238890 -0.615459 31 6 0 7.623709 0.653819 -1.186138 32 1 0 -1.536247 -2.013693 1.023186 33 1 0 -0.361594 1.030405 1.145502 34 1 0 -1.833009 0.414639 1.929557 35 1 0 -0.149579 -2.126538 -1.698748 36 1 0 -1.795149 -2.698589 -1.365875 37 1 0 -0.410388 -3.497912 -0.606863 38 1 0 -1.056858 1.213264 -1.356943 39 1 0 -2.821393 0.056168 -2.533925 40 1 0 -5.975928 -1.431731 0.973052 41 1 0 -5.224420 -0.316792 -3.103698 42 1 0 -3.499209 2.303508 2.295329 43 1 0 3.089956 -1.379085 3.194275 44 1 0 -2.689077 4.508824 -1.144030 45 1 0 5.108150 -0.995846 2.267423 46 1 0 3.089265 -0.058998 -1.398350 47 1 0 7.239655 -0.278030 1.289796 48 1 0 5.240079 0.660287 -2.396348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623206 4.258279 6.295466 0.000000 5 N 5.099205 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709154 3.123453 4.796146 7 N 5.967293 4.725416 6.518962 2.786001 1.353484 8 N 7.173812 4.964886 6.372692 4.795707 2.186438 9 N 9.345742 12.809145 15.783781 9.531828 11.050274 10 C 3.869020 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690733 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086966 6.386126 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402175 5.654822 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973852 3.810603 6.091208 4.213089 1.340094 22 C 1.716314 5.985010 10.141174 5.146607 5.883796 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130765 5.192949 6.600621 25 C 7.102595 5.362078 6.591702 4.030133 2.090827 26 C 4.703768 8.694869 12.429722 6.560414 7.735941 27 C 4.972218 8.030502 11.074029 4.902485 6.657889 28 C 6.076777 9.967102 13.534387 7.478988 8.745885 29 C 6.288668 9.391256 12.295566 6.070311 7.804953 30 C 6.760815 10.283005 13.476595 7.271041 8.779442 31 C 8.190625 11.677208 14.741438 8.498599 10.016728 32 H 2.769236 2.321597 6.056538 3.303139 4.109177 33 H 3.306471 3.873905 7.430265 2.592343 2.073600 34 H 3.422985 2.290405 6.337536 3.353696 2.059856 35 H 4.374093 4.941992 6.946098 2.526165 5.194452 36 H 4.778497 3.909652 5.457760 3.101845 5.179752 37 H 3.805955 4.594044 7.069450 3.843608 5.940973 38 H 5.231914 4.596124 6.387192 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333645 3.858012 40 H 6.916778 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871825 3.444841 6.125463 4.887058 2.129260 43 H 2.452044 6.797021 11.099760 6.190827 6.710558 44 H 8.040146 6.362249 7.082363 4.626337 3.132084 45 H 4.433534 8.668761 12.662243 7.058651 7.992141 46 H 4.901232 7.412131 10.154363 3.969118 5.991644 47 H 6.775762 10.824204 14.525661 8.518801 9.656904 48 H 7.110882 9.867818 12.417638 6.219888 8.098922 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670810 12.634147 0.000000 10 C 3.222644 2.980634 4.501282 10.366710 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394843 1.545835 13 C 4.666824 3.413789 4.407094 11.812872 1.534895 14 C 3.026739 5.387655 7.028657 10.100155 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506866 4.293174 4.675514 12.903353 2.568647 17 C 5.500782 3.694419 4.729780 12.216776 2.550087 18 C 1.380420 6.004567 7.746933 6.860199 4.439605 19 C 6.837161 5.211066 5.222601 14.203282 3.858652 20 C 6.833223 4.715174 5.267836 13.572740 3.841501 21 C 6.035779 2.196547 1.321441 12.223756 3.607117 22 C 2.310345 6.499835 7.948101 7.763300 4.817949 23 C 7.385057 5.360195 5.476418 14.483163 4.324182 24 C 2.458987 6.711189 8.584839 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696626 4.131091 26 C 3.742799 7.899336 9.661397 4.826412 6.834963 27 C 2.834353 6.492481 8.547559 4.827816 5.598400 28 C 4.877160 8.749870 10.577840 3.505767 7.930680 29 C 4.217640 7.498861 9.567427 3.506602 6.889061 30 C 5.070201 8.573676 10.537614 2.591244 7.957283 31 C 6.469863 9.704578 11.673147 1.157465 9.278296 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945200 2.741993 4.156930 9.416532 2.159467 34 H 4.039388 3.306868 3.916438 11.073485 2.190109 35 H 2.798505 5.294895 7.175590 9.317536 2.829825 36 H 4.063077 5.511921 6.989041 11.063079 2.770564 37 H 3.260639 6.391976 7.985923 10.147341 3.500255 38 H 3.785167 1.939528 4.073109 9.695237 1.941838 39 H 5.283145 3.548271 4.969618 11.525021 2.716205 40 H 7.563692 6.044639 5.772683 15.036532 4.718822 41 H 7.581042 5.292643 5.856665 13.993384 4.713444 42 H 6.381442 3.225870 2.149558 12.822542 4.015816 43 H 3.352698 7.361567 8.691941 7.729669 5.837563 44 H 7.104138 2.100440 2.149791 11.865735 4.966003 45 H 4.102066 8.321284 9.927684 5.627697 7.128949 46 H 2.454157 5.734773 7.876315 5.645876 4.812132 47 H 5.842129 9.705183 11.457057 3.487609 8.911058 48 H 4.846323 7.621451 9.751956 3.488861 7.211340 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630148 6.128944 5.435022 22 C 3.915957 4.588352 6.198476 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943723 5.557896 7.046800 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168893 6.702283 8.340926 6.600401 4.727598 27 C 5.221934 5.789644 7.053485 5.390237 4.121436 28 C 7.359264 7.823424 9.441744 7.676897 5.974098 29 C 6.582507 7.054522 8.321394 6.660285 5.505285 30 C 7.540191 7.980321 9.436514 7.705973 6.302365 31 C 8.919210 9.304568 10.739040 9.017139 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181709 3.547713 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617403 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097119 2.872669 3.943430 6.407550 5.614298 43 H 4.949953 5.468409 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352820 6.887925 8.610015 6.898656 4.855077 46 H 4.569963 5.179299 6.204805 4.639634 3.714094 47 H 8.297604 8.730598 10.426655 8.647372 6.869666 48 H 7.045081 7.476984 8.566706 6.994252 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310910 6.813598 4.518753 4.991482 22 C 6.653451 7.303323 1.365162 8.000748 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807559 1.474511 9.259002 9.174061 25 C 4.884929 4.335532 7.259157 5.552323 5.060300 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102185 7.584429 2.482817 9.406187 8.956632 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421284 8.751570 3.760971 10.708815 10.114363 30 C 10.451524 9.975823 4.268980 11.775848 11.350084 31 C 11.800743 11.197006 5.702742 13.111172 12.562360 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621854 5.458313 5.741267 34 H 2.886229 4.123277 4.772274 4.158204 5.112105 35 H 4.556614 3.852613 4.095673 5.578574 5.003824 36 H 3.369190 3.012596 5.347120 4.151960 3.854505 37 H 4.537840 4.636414 4.297593 5.499075 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700250 4.808452 7.077988 4.385750 5.369804 43 H 7.572998 8.342653 2.208949 8.908593 9.588879 44 H 5.769255 4.883562 7.970891 6.332160 5.513937 45 H 9.243956 9.555124 2.738252 10.607669 10.889874 46 H 7.337900 6.623297 2.669538 8.598777 7.985541 47 H 11.244595 11.186993 4.651642 12.609341 12.561419 48 H 9.757905 8.831089 4.627893 10.992483 10.162641 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796844 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603403 7.941573 0.000000 26 C 8.858003 3.024204 11.097964 1.399388 9.079893 27 C 7.926433 3.767811 9.757180 1.398642 7.711962 28 C 9.884295 4.405457 12.201772 2.419770 9.892999 29 C 9.056000 4.948763 10.991060 2.419813 8.649371 30 C 9.976876 5.208546 12.156854 2.794630 9.699909 31 C 11.201765 6.618675 13.431963 4.228409 10.773473 32 H 4.947220 4.215793 4.824630 5.691174 6.037783 33 H 3.195664 3.839065 6.118456 4.637748 3.873897 34 H 2.645964 4.605473 5.097895 6.031642 4.138473 35 H 6.406645 4.861296 5.736619 4.900055 6.528372 36 H 6.159569 5.777532 4.329358 6.398920 6.583052 37 H 7.008453 4.625877 5.935974 5.362747 7.594564 38 H 3.697149 5.684936 5.120543 5.623551 3.160193 39 H 4.698342 7.295133 3.367642 7.440014 4.283000 40 H 5.025321 8.494585 2.159903 9.968124 6.297055 41 H 5.777240 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936322 5.163059 8.177385 3.149564 43 H 7.617150 1.079287 9.813015 2.940813 8.493912 44 H 3.135119 8.509977 6.189965 8.513120 1.080679 45 H 9.031721 2.727612 11.339838 2.159959 9.481552 46 H 7.302342 4.030904 8.852352 2.142500 6.975270 47 H 10.748562 5.065559 13.191732 3.402125 10.819558 48 H 9.362592 5.889198 11.143594 3.402376 8.723595 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806695 6.141409 8.073277 7.518857 8.387845 33 H 5.731774 4.917637 6.823768 6.153576 7.008331 34 H 7.067701 6.470536 8.280228 7.775367 8.595846 35 H 6.224287 4.701955 7.166606 5.886425 7.024684 36 H 7.680935 6.375550 8.741105 7.614155 8.715065 37 H 6.504498 5.571592 7.605653 6.821228 7.746794 38 H 6.955613 5.255145 7.803161 6.327469 7.532597 39 H 8.826255 7.037807 9.711301 8.112416 9.396691 40 H 11.132484 10.224391 12.368128 11.554376 12.564774 41 H 11.230631 9.507904 12.165845 10.588785 11.876851 42 H 9.167932 8.470881 10.274687 9.656069 10.499827 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651635 8.133059 10.353593 8.948760 10.033909 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327271 3.265165 0.000000 34 H 9.959633 2.608902 1.777350 0.000000 35 H 8.271467 3.056879 4.254526 4.738788 0.000000 36 H 9.999292 2.498745 4.718844 4.533596 1.773681 37 H 9.061961 2.475384 4.855802 4.874970 1.772259 38 H 8.700254 4.038326 2.603663 3.470057 3.477681 39 H 10.548644 4.311492 4.531879 4.585638 3.549692 40 H 13.927016 4.477941 6.132911 4.635489 6.447295 41 H 13.026648 5.789064 6.596795 6.113126 5.568040 42 H 11.771211 4.910172 3.575964 2.545159 6.840905 43 H 6.623869 5.149574 4.681486 5.390041 5.915653 44 H 11.009832 6.969151 4.770590 5.190582 7.126344 45 H 4.580013 6.836092 5.939907 7.091073 6.682267 46 H 4.595033 5.574947 4.423393 5.960543 3.854228 47 H 2.673218 8.949864 7.714390 9.121531 8.182247 48 H 2.673265 8.047483 6.637804 8.294720 6.107491 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163259 4.707229 2.416141 0.000000 40 H 4.955243 6.143328 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770827 2.497654 4.292754 42 H 6.428780 7.184707 4.526898 5.369513 4.672747 43 H 6.811777 5.584844 6.680564 8.355613 9.334177 44 H 7.266025 8.341990 3.683773 4.666418 7.111654 45 H 7.984718 6.706422 7.484886 9.329380 11.167908 46 H 5.552116 4.969924 4.337131 6.019857 9.470252 47 H 9.723136 8.513994 8.835232 10.768344 13.269627 48 H 7.863736 7.240210 6.406057 8.085247 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601756 0.000000 44 H 5.792653 4.165204 9.321243 0.000000 45 H 11.664992 9.218088 2.253671 10.135884 0.000000 46 H 8.490702 7.914081 4.778581 7.370136 4.288527 47 H 13.215803 11.090475 4.696740 11.287923 2.452413 48 H 10.533791 10.054212 6.327491 8.902306 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991317703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3500 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1286 579. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000623 -0.000002938 -0.000002040 2 9 0.000000423 -0.000002151 -0.000000374 3 9 -0.000000256 0.000001307 0.000000363 4 8 -0.000000305 0.000001393 0.000000575 5 7 0.000000103 -0.000000913 0.000002880 6 7 0.000000112 -0.000000205 -0.000001399 7 7 -0.000000216 0.000000402 0.000003630 8 7 0.000000024 -0.000000955 0.000005120 9 7 -0.000000453 0.000002173 -0.000000597 10 6 -0.000000010 0.000000076 0.000000188 11 6 0.000000110 -0.000000342 -0.000001509 12 6 0.000000184 -0.000001225 0.000001328 13 6 -0.000000064 0.000000418 0.000000238 14 6 -0.000000103 0.000001015 -0.000002617 15 6 0.000000240 -0.000001022 -0.000001613 16 6 0.000000129 -0.000000709 -0.000000060 17 6 -0.000000370 0.000001865 0.000000557 18 6 0.000000291 -0.000001164 -0.000001600 19 6 0.000000072 -0.000000446 -0.000000029 20 6 -0.000000437 0.000002187 0.000000609 21 6 0.000000186 -0.000001690 0.000003828 22 6 0.000000563 -0.000002620 -0.000001974 23 6 -0.000000199 0.000001025 0.000000334 24 6 0.000000116 -0.000000452 -0.000001405 25 6 -0.000000237 0.000000305 0.000004982 26 6 0.000000255 -0.000001283 -0.000001733 27 6 -0.000000201 0.000001065 -0.000000834 28 6 0.000000154 -0.000000631 -0.000001441 29 6 -0.000000408 0.000001762 -0.000000729 30 6 -0.000000177 0.000000909 -0.000000969 31 6 -0.000000059 0.000001691 -0.000000913 32 1 0.000000296 -0.000001257 -0.000001871 33 1 0.000000214 -0.000001350 0.000001361 34 1 0.000000401 -0.000002301 0.000000973 35 1 -0.000000284 0.000001914 -0.000002301 36 1 -0.000000194 0.000001469 -0.000002603 37 1 0.000000005 0.000000652 -0.000003812 38 1 -0.000000340 0.000001490 0.000001721 39 1 -0.000000544 0.000002765 0.000000768 40 1 0.000000268 -0.000001359 -0.000000246 41 1 -0.000000654 0.000003327 0.000000868 42 1 0.000000409 -0.000002787 0.000003499 43 1 0.000000738 -0.000003559 -0.000002146 44 1 -0.000000419 0.000001174 0.000005846 45 1 0.000000533 -0.000002432 -0.000002151 46 1 -0.000000293 0.000001703 -0.000000631 47 1 0.000000308 -0.000001233 -0.000001782 48 1 -0.000000535 0.000002936 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001591 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 0.000000025 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= 2.50D-11 DEPred=-6.80D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.17450934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77854 0.22146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 0.00000 2.49377 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.247197D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742083 2.564960 2 9 0 -3.544094 -1.096315 1.742066 3 9 0 -7.012065 -1.095459 -1.396302 4 8 0 -0.865233 0.259267 -1.277709 5 7 0 -2.115872 2.041382 0.698011 6 7 0 1.541443 -1.027592 0.241455 7 7 0 -1.825207 2.732965 -0.428554 8 7 0 -3.466573 3.760631 0.715350 9 7 0 8.631465 0.989070 -1.646312 10 6 0 -1.554564 -0.222011 -0.147394 11 6 0 -0.891108 -1.573626 0.259088 12 6 0 -1.418865 0.803650 1.001174 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807395 -2.533721 -0.931443 15 6 0 0.474803 -1.398866 0.874060 16 6 0 -3.958746 -0.882449 0.470408 17 6 0 -3.520400 -0.262416 -1.771217 18 6 0 2.647328 -0.984037 1.066489 19 6 0 -5.295154 -1.103962 0.198067 20 6 0 -4.854918 -0.471510 -2.097406 21 6 0 -3.096830 2.668746 1.361326 22 6 0 2.403781 -1.338308 2.362191 23 6 0 -5.719128 -0.888643 -1.101625 24 6 0 3.943463 -0.568811 0.499213 25 6 0 -2.662896 3.751178 -0.373866 26 6 0 5.124088 -0.627902 1.248159 27 6 0 4.002222 -0.102788 -0.818198 28 6 0 6.330487 -0.227863 0.702088 29 6 0 5.204166 0.298889 -1.375146 30 6 0 6.375557 0.238893 -0.615457 31 6 0 7.623709 0.653823 -1.186136 32 1 0 -1.536248 -2.013693 1.023185 33 1 0 -0.361592 1.030404 1.145499 34 1 0 -1.833007 0.414639 1.929556 35 1 0 -0.149579 -2.126539 -1.698749 36 1 0 -1.795149 -2.698590 -1.365877 37 1 0 -0.410389 -3.497913 -0.606863 38 1 0 -1.056858 1.213262 -1.356945 39 1 0 -2.821394 0.056165 -2.533926 40 1 0 -5.975929 -1.431727 0.973055 41 1 0 -5.224422 -0.316794 -3.103696 42 1 0 -3.499206 2.303509 2.295328 43 1 0 3.089955 -1.379089 3.194274 44 1 0 -2.689075 4.508823 -1.144033 45 1 0 5.108149 -0.995850 2.267422 46 1 0 3.089264 -0.058994 -1.398348 47 1 0 7.239654 -0.278032 1.289797 48 1 0 5.240078 0.660293 -2.396346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099207 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709154 3.123453 4.796144 7 N 5.967295 4.725415 6.518962 2.786001 1.353484 8 N 7.173814 4.964884 6.372691 4.795707 2.186438 9 N 9.345742 12.809143 15.783782 9.531828 11.050269 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690735 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122682 7.829419 3.029061 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402176 5.654821 19 C 6.521440 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650952 21 C 5.973853 3.810602 6.091208 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146608 5.883796 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608314 11.130765 5.192949 6.600618 25 C 7.102597 5.362076 6.591702 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560415 7.735939 27 C 4.972218 8.030500 11.074029 4.902485 6.657884 28 C 6.076777 9.967101 13.534387 7.478989 8.745882 29 C 6.288668 9.391254 12.295566 6.070311 7.804948 30 C 6.760815 10.283004 13.476596 7.271041 8.779438 31 C 8.190625 11.677207 14.741439 8.498599 10.016723 32 H 2.769236 2.321598 6.056537 3.303139 4.109177 33 H 3.306473 3.873905 7.430265 2.592344 2.073600 34 H 3.422985 2.290404 6.337536 3.353696 2.059856 35 H 4.374092 4.941993 6.946100 2.526164 5.194452 36 H 4.778497 3.909655 5.457762 3.101843 5.179752 37 H 3.805954 4.594045 7.069450 3.843607 5.940973 38 H 5.231916 4.596124 6.387192 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858012 40 H 6.916777 2.572489 2.607778 5.834775 5.199824 41 H 8.356735 5.187733 2.591753 4.761155 5.447665 42 H 5.871826 3.444839 6.125463 4.887058 2.129260 43 H 2.452044 6.797020 11.099759 6.190829 6.710558 44 H 8.040148 6.362247 7.082362 4.626337 3.132084 45 H 4.433534 8.668760 12.662243 7.058652 7.992141 46 H 4.901232 7.412130 10.154364 3.969117 5.991638 47 H 6.775762 10.824202 14.525661 8.518802 9.656902 48 H 7.110882 9.867816 12.417639 6.219887 8.098916 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670806 12.634141 0.000000 10 C 3.222643 2.980634 4.501282 10.366709 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394840 1.545835 13 C 4.666823 3.413789 4.407094 11.812872 1.534895 14 C 3.026740 5.387655 7.028657 10.100156 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293174 4.675513 12.903352 2.568647 17 C 5.500782 3.694419 4.729780 12.216776 2.550087 18 C 1.380420 6.004567 7.746931 6.860199 4.439605 19 C 6.837161 5.211065 5.222600 14.203282 3.858652 20 C 6.833223 4.715175 5.267837 13.572741 3.841501 21 C 6.035777 2.196546 1.321441 12.223751 3.607117 22 C 2.310345 6.499835 7.948101 7.763300 4.817949 23 C 7.385057 5.360195 5.476417 14.483163 4.324182 24 C 2.458987 6.711187 8.584836 5.385873 5.546771 25 C 6.394665 1.319648 1.353654 11.696621 4.131091 26 C 3.742799 7.899335 9.661395 4.826412 6.834962 27 C 2.834353 6.492477 8.547554 4.827817 5.598399 28 C 4.877160 8.749868 10.577837 3.505768 7.930680 29 C 4.217640 7.498857 9.567421 3.506602 6.889060 30 C 5.070201 8.573673 10.537609 2.591244 7.957282 31 C 6.469863 9.704575 11.673142 1.157465 9.278295 32 H 3.325008 4.972103 6.096207 10.932757 2.140262 33 H 2.945198 2.741993 4.156930 9.416528 2.159467 34 H 4.039385 3.306868 3.916438 11.073481 2.190108 35 H 2.798505 5.294895 7.175590 9.317537 2.829826 36 H 4.063077 5.511920 6.989041 11.063081 2.770564 37 H 3.260641 6.391976 7.985923 10.147344 3.500255 38 H 3.785166 1.939528 4.073109 9.695236 1.941838 39 H 5.283145 3.548272 4.969619 11.525022 2.716205 40 H 7.563692 6.044638 5.772682 15.036531 4.718822 41 H 7.581042 5.292644 5.856666 13.993385 4.713444 42 H 6.381440 3.225870 2.149558 12.822537 4.015816 43 H 3.352698 7.361569 8.691942 7.729669 5.837563 44 H 7.104137 2.100440 2.149791 11.865731 4.966003 45 H 4.102066 8.321285 9.927684 5.627697 7.128949 46 H 2.454157 5.734768 7.876309 5.645876 4.812130 47 H 5.842129 9.705182 11.457054 3.487609 8.911057 48 H 4.846323 7.621445 9.751949 3.488861 7.211338 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442298 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906918 2.534532 3.630148 6.128944 5.435021 22 C 3.915957 4.588352 6.198475 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557893 7.046799 5.336506 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168893 6.702281 8.340926 6.600401 4.727598 27 C 5.221934 5.789640 7.053484 5.390239 4.121436 28 C 7.359264 7.823422 9.441743 7.676898 5.974098 29 C 6.582507 7.054518 8.321393 6.660287 5.505285 30 C 7.540191 7.980317 9.436514 7.705974 6.302365 31 C 8.919210 9.304564 10.739039 9.017140 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943430 6.407550 5.614297 43 H 4.949953 5.468409 7.200699 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352820 6.887925 8.610015 6.898655 4.855077 46 H 4.569963 5.179294 6.204804 4.639636 3.714094 47 H 8.297604 8.730596 10.426655 8.647372 6.869666 48 H 7.045081 7.476979 8.566706 6.994254 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310910 6.813596 4.518752 4.991483 22 C 6.653450 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807559 1.474511 9.259002 9.174061 25 C 4.884928 4.335532 7.259157 5.552321 5.060300 26 C 9.119625 9.163917 2.508820 10.482839 10.526054 27 C 8.102184 7.584429 2.482817 9.406186 8.956632 28 C 10.312636 10.156692 3.777598 11.669494 11.532988 29 C 9.421284 8.751570 3.760971 10.708814 10.114363 30 C 10.451523 9.975823 4.268980 11.775847 11.350084 31 C 11.800742 11.197007 5.702742 13.111172 12.562361 32 H 2.730160 3.848703 4.308639 3.954466 4.809365 33 H 4.129681 4.489619 3.621852 5.458312 5.741267 34 H 2.886229 4.123278 4.772272 4.158204 5.112105 35 H 4.556616 3.852614 4.095673 5.578576 5.003825 36 H 3.369193 3.012595 5.347120 4.151962 3.854505 37 H 4.537841 4.636413 4.297594 5.499077 5.579845 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700249 4.808453 7.077985 4.385749 5.369804 43 H 7.572997 8.342653 2.208949 8.908592 9.588879 44 H 5.769254 4.883563 7.970891 6.332159 5.513937 45 H 9.243955 9.555124 2.738252 10.607669 10.889874 46 H 7.337899 6.623297 2.669538 8.598777 7.985542 47 H 11.244594 11.186993 4.651642 12.609340 12.561419 48 H 9.757904 8.831089 4.627893 10.992483 10.162641 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796841 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603403 7.941571 0.000000 26 C 8.858001 3.024204 11.097964 1.399388 9.079892 27 C 7.926428 3.767810 9.757180 1.398642 7.711958 28 C 9.884292 4.405457 12.201772 2.419770 9.892997 29 C 9.055994 4.948763 10.991060 2.419813 8.649366 30 C 9.976872 5.208546 12.156855 2.794630 9.699905 31 C 11.201759 6.618675 13.431963 4.228409 10.773469 32 H 4.947220 4.215793 4.824629 5.691174 6.037784 33 H 3.195664 3.839066 6.118456 4.637745 3.873897 34 H 2.645965 4.605472 5.097895 6.031638 4.138473 35 H 6.406645 4.861295 5.736621 4.900056 6.528372 36 H 6.159569 5.777532 4.329359 6.398920 6.583052 37 H 7.008453 4.625877 5.935975 5.362748 7.594564 38 H 3.697149 5.684937 5.120543 5.623550 3.160193 39 H 4.698343 7.295133 3.367642 7.440014 4.283001 40 H 5.025320 8.494584 2.159903 9.968123 6.297053 41 H 5.777241 9.439751 2.140102 9.853658 5.528271 42 H 1.080585 6.936321 5.163059 8.177382 3.149564 43 H 7.617150 1.079287 9.813014 2.940813 8.493914 44 H 3.135119 8.509978 6.189964 8.513118 1.080679 45 H 9.031720 2.727612 11.339837 2.159959 9.481552 46 H 7.302336 4.030904 8.852352 2.142500 6.975264 47 H 10.748559 5.065559 13.191732 3.402125 10.819557 48 H 9.362585 5.889198 11.143595 3.402376 8.723588 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731772 4.917632 6.823765 6.153571 7.008327 34 H 7.067699 6.470532 8.280225 7.775362 8.595842 35 H 6.224286 4.701956 7.166606 5.886426 7.024685 36 H 7.680935 6.375551 8.741105 7.614156 8.715066 37 H 6.504499 5.571595 7.605655 6.821231 7.746796 38 H 6.955613 5.255143 7.803161 6.327467 7.532596 39 H 8.826256 7.037807 9.711301 8.112416 9.396692 40 H 11.132483 10.224390 12.368127 11.554375 12.564774 41 H 11.230631 9.507905 12.165846 10.588786 11.876853 42 H 9.167929 8.470875 10.274683 9.656063 10.499822 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651634 8.133055 10.353591 8.948755 10.033905 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327266 3.265165 0.000000 34 H 9.959629 2.608903 1.777350 0.000000 35 H 8.271469 3.056879 4.254525 4.738788 0.000000 36 H 9.999293 2.498746 4.718844 4.533597 1.773681 37 H 9.061964 2.475384 4.855802 4.874970 1.772259 38 H 8.700252 4.038326 2.603663 3.470057 3.477680 39 H 10.548645 4.311491 4.531880 4.585638 3.549692 40 H 13.927015 4.477942 6.132911 4.635489 6.447298 41 H 13.026649 5.789062 6.596795 6.113126 5.568041 42 H 11.771205 4.910172 3.575964 2.545160 6.840905 43 H 6.623869 5.149574 4.681487 5.390040 5.915652 44 H 11.009827 6.969151 4.770590 5.190582 7.126344 45 H 4.580013 6.836091 5.939907 7.091071 6.682266 46 H 4.595033 5.574947 4.423387 5.960539 3.854230 47 H 2.673218 8.949864 7.714388 9.121528 8.182246 48 H 2.673265 8.047483 6.637797 8.294715 6.107493 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163257 4.707227 2.416142 0.000000 40 H 4.955246 6.143330 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428781 7.184707 4.526898 5.369514 4.672746 43 H 6.811777 5.584843 6.680565 8.355614 9.334176 44 H 7.266025 8.341989 3.683773 4.666419 7.111652 45 H 7.984717 6.706422 7.484887 9.329380 11.167907 46 H 5.552118 4.969928 4.337128 6.019857 9.470251 47 H 9.723136 8.513995 8.835232 10.768344 13.269626 48 H 7.863738 7.240214 6.406054 8.085247 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484358 7.601755 0.000000 44 H 5.792654 4.165204 9.321245 0.000000 45 H 11.664992 9.218086 2.253671 10.135885 0.000000 46 H 8.490703 7.914076 4.778580 7.370130 4.288527 47 H 13.215804 11.090472 4.696740 11.287922 2.452413 48 H 10.533793 10.054205 6.327490 8.902299 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991987414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 1 cycles NFock= 1 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 0.000000611 -0.000002824 -0.000001978 2 9 0.000000408 -0.000002221 -0.000000357 3 9 -0.000000230 0.000001281 0.000000315 4 8 -0.000000219 0.000001449 0.000000627 5 7 0.000000111 -0.000000961 0.000002900 6 7 0.000000076 -0.000000427 -0.000001437 7 7 -0.000000090 0.000000518 0.000003640 8 7 0.000000022 -0.000001076 0.000005091 9 7 -0.000000405 0.000002065 -0.000000689 10 6 -0.000000037 0.000000071 0.000000150 11 6 0.000000125 -0.000000379 -0.000001522 12 6 0.000000188 -0.000001277 0.000001337 13 6 -0.000000059 0.000000426 0.000000284 14 6 -0.000000110 0.000001032 -0.000002611 15 6 0.000000262 -0.000000938 -0.000001648 16 6 0.000000141 -0.000000699 -0.000000088 17 6 -0.000000411 0.000001941 0.000000538 18 6 0.000000302 -0.000001108 -0.000001570 19 6 0.000000053 -0.000000545 -0.000000089 20 6 -0.000000424 0.000002245 0.000000622 21 6 0.000000041 -0.000001637 0.000003765 22 6 0.000000546 -0.000002597 -0.000001971 23 6 -0.000000208 0.000000996 0.000000375 24 6 0.000000111 -0.000000424 -0.000001395 25 6 -0.000000255 0.000000354 0.000005048 26 6 0.000000265 -0.000001154 -0.000001700 27 6 -0.000000160 0.000001000 -0.000000878 28 6 0.000000160 -0.000000550 -0.000001509 29 6 -0.000000330 0.000001658 -0.000000733 30 6 -0.000000145 0.000000893 -0.000000975 31 6 -0.000000224 0.000001714 -0.000000784 32 1 0.000000296 -0.000001259 -0.000001863 33 1 0.000000215 -0.000001337 0.000001365 34 1 0.000000394 -0.000002302 0.000000970 35 1 -0.000000294 0.000001918 -0.000002305 36 1 -0.000000197 0.000001460 -0.000002595 37 1 0.000000017 0.000000655 -0.000003817 38 1 -0.000000359 0.000001480 0.000001722 39 1 -0.000000552 0.000002815 0.000000786 40 1 0.000000279 -0.000001398 -0.000000256 41 1 -0.000000651 0.000003355 0.000000871 42 1 0.000000405 -0.000002812 0.000003481 43 1 0.000000738 -0.000003548 -0.000002140 44 1 -0.000000402 0.000001177 0.000005862 45 1 0.000000526 -0.000002372 -0.000002121 46 1 -0.000000291 0.000001668 -0.000000646 47 1 0.000000287 -0.000001197 -0.000001774 48 1 -0.000000529 0.000002868 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000147 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 Trust test= 0.00D+00 RLast= 6.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.59703785D-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: 0.19125 0.80875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 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2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 -0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 -0.00000 0.00000 0.00000 2.09972 A80 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 0.00000 -0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 -0.00000 -0.00000 -0.00000 -2.81383 D6 -0.73248 -0.00000 -0.00000 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0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.256020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742064 2.564967 2 9 0 -3.544099 -1.096323 1.742061 3 9 0 -7.012057 -1.095468 -1.396323 4 8 0 -0.865230 0.259277 -1.277698 5 7 0 -2.115883 2.041384 0.698020 6 7 0 1.541446 -1.027590 0.241457 7 7 0 -1.825216 2.732971 -0.428541 8 7 0 -3.466592 3.760626 0.715358 9 7 0 8.631470 0.989043 -1.646329 10 6 0 -1.554565 -0.222006 -0.147388 11 6 0 -0.891107 -1.573620 0.259094 12 6 0 -1.418874 0.803653 1.001184 13 6 0 -3.034122 -0.459186 -0.479892 14 6 0 -0.807392 -2.533715 -0.931438 15 6 0 0.474805 -1.398857 0.874064 16 6 0 -3.958747 -0.882454 0.470401 17 6 0 -3.520393 -0.262411 -1.771220 18 6 0 2.647330 -0.984030 1.066490 19 6 0 -5.295153 -1.103971 0.198054 20 6 0 -4.854909 -0.471508 -2.097414 21 6 0 -3.096847 2.668741 1.361332 22 6 0 2.403784 -1.338292 2.362195 23 6 0 -5.719123 -0.888648 -1.101639 24 6 0 3.943466 -0.568810 0.499211 25 6 0 -2.662909 3.751180 -0.373855 26 6 0 5.124091 -0.627900 1.248157 27 6 0 4.002225 -0.102796 -0.818202 28 6 0 6.330491 -0.227868 0.702081 29 6 0 5.204170 0.298875 -1.375154 30 6 0 6.375562 0.238880 -0.615466 31 6 0 7.623714 0.653803 -1.186149 32 1 0 -1.536245 -2.013688 1.023192 33 1 0 -0.361602 1.030410 1.145513 34 1 0 -1.833018 0.414639 1.929563 35 1 0 -0.149580 -2.126531 -1.698744 36 1 0 -1.795147 -2.698587 -1.365869 37 1 0 -0.410382 -3.497905 -0.606859 38 1 0 -1.056859 1.213272 -1.356934 39 1 0 -2.821386 0.056176 -2.533924 40 1 0 -5.975929 -1.431741 0.973038 41 1 0 -5.224409 -0.316789 -3.103706 42 1 0 -3.499226 2.303501 2.295332 43 1 0 3.089958 -1.379069 3.194278 44 1 0 -2.689088 4.508826 -1.144020 45 1 0 5.108153 -0.995842 2.267422 46 1 0 3.089267 -0.059003 -1.398352 47 1 0 7.239659 -0.278035 1.289790 48 1 0 5.240082 0.660272 -2.396356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623201 4.258279 6.295466 0.000000 5 N 5.099200 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302764 8.709152 3.123451 4.796154 7 N 5.967287 4.725417 6.518962 2.786001 1.353484 8 N 7.173808 4.964885 6.372689 4.795707 2.186438 9 N 9.345742 12.809154 15.783778 9.531829 11.050294 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690729 2.945402 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086961 6.386120 2.814968 5.029792 15 C 1.746878 4.122686 7.829420 3.029057 4.310210 16 C 5.222997 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229190 9.969034 4.402171 5.654829 19 C 6.521446 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138058 4.650951 21 C 5.973848 3.810603 6.091207 4.213089 1.340094 22 C 1.716314 5.985017 10.141177 5.146601 5.883797 23 C 7.483056 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608323 11.130764 5.192946 6.600632 25 C 7.102589 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694877 12.429722 6.560411 7.735952 27 C 4.972218 8.030508 11.074025 4.902484 6.657904 28 C 6.076777 9.967111 13.534386 7.478986 8.745899 29 C 6.288668 9.391263 12.295562 6.070311 7.804970 30 C 6.760815 10.283014 13.476593 7.271040 8.779459 31 C 8.190625 11.677217 14.741435 8.498600 10.016747 32 H 2.769237 2.321597 6.056542 3.303139 4.109176 33 H 3.306463 3.873906 7.430265 2.592343 2.073600 34 H 3.422983 2.290407 6.337538 3.353696 2.059856 35 H 4.374096 4.941987 6.946088 2.526166 5.194453 36 H 4.778499 3.909643 5.457753 3.101851 5.179752 37 H 3.805960 4.594040 7.069446 3.843609 5.940973 38 H 5.231908 4.596124 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858011 40 H 6.916784 2.572489 2.607779 5.834776 5.199826 41 H 8.356737 5.187732 2.591753 4.761155 5.447663 42 H 5.871823 3.444840 6.125462 4.887057 2.129260 43 H 2.452044 6.797029 11.099764 6.190821 6.710558 44 H 8.040140 6.362249 7.082361 4.626338 3.132084 45 H 4.433534 8.668770 12.662245 7.058647 7.992149 46 H 4.901232 7.412137 10.154359 3.969119 5.991659 47 H 6.775763 10.824213 14.525660 8.518798 9.656918 48 H 7.110882 9.867824 12.417632 6.219889 8.098941 6 7 8 9 10 6 N 0.000000 7 N 5.091672 0.000000 8 N 6.944928 2.249154 0.000000 9 N 7.609139 10.670828 12.634174 0.000000 10 C 3.222646 2.980635 4.501281 10.366715 0.000000 11 C 2.493145 4.460058 5.941000 10.043771 1.559572 12 C 3.562882 2.435465 3.608121 10.394860 1.545835 13 C 4.666824 3.413788 4.407092 11.812874 1.534895 14 C 3.026736 5.387656 7.028656 10.100149 2.552841 15 C 1.294509 4.904985 6.494618 8.864854 2.558650 16 C 5.506868 4.293174 4.675512 12.903357 2.568647 17 C 5.500780 3.694418 4.729777 12.216772 2.550087 18 C 1.380420 6.004571 7.746941 6.860199 4.439606 19 C 6.837163 5.211066 5.222600 14.203284 3.858652 20 C 6.833220 4.715173 5.267833 13.572734 3.841501 21 C 6.035788 2.196547 1.321441 12.223782 3.607116 22 C 2.310345 6.499833 7.948103 7.763301 4.817948 23 C 7.385057 5.360195 5.476415 14.483160 4.324182 24 C 2.458987 6.711197 8.584853 5.385873 5.546774 25 C 6.394673 1.319648 1.353654 11.696649 4.131091 26 C 3.742799 7.899344 9.661411 4.826413 6.834965 27 C 2.834353 6.492494 8.547577 4.827817 5.598403 28 C 4.877160 8.749881 10.577858 3.505768 7.930683 29 C 4.217640 7.498877 9.567448 3.506602 6.889065 30 C 5.070201 8.573691 10.537636 2.591244 7.957287 31 C 6.469863 9.704596 11.673172 1.157465 9.278301 32 H 3.325008 4.972102 6.096205 10.932757 2.140262 33 H 2.945211 2.741993 4.156931 9.416552 2.159467 34 H 4.039397 3.306868 3.916438 11.073502 2.190109 35 H 2.798503 5.294897 7.175589 9.317531 2.829825 36 H 4.063075 5.511924 6.989039 11.063075 2.770565 37 H 3.260633 6.391977 7.985922 10.147329 3.500255 38 H 3.785169 1.939528 4.073109 9.695244 1.941838 39 H 5.283141 3.548270 4.969615 11.525015 2.716206 40 H 7.563694 6.044640 5.772682 15.036536 4.718822 41 H 7.581038 5.292642 5.856662 13.993375 4.713444 42 H 6.381452 3.225870 2.149558 12.822569 4.015815 43 H 3.352698 7.361564 8.691942 7.729669 5.837561 44 H 7.104144 2.100440 2.149791 11.865759 4.966003 45 H 4.102066 8.321289 9.927695 5.627697 7.128951 46 H 2.454157 5.734787 7.876332 5.645876 4.812136 47 H 5.842129 9.705193 11.457075 3.487610 8.911060 48 H 4.846323 7.621470 9.751980 3.488861 7.211345 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076669 0.000000 15 C 1.508127 2.907444 3.876694 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823983 4.481741 17 C 3.571356 3.638557 1.393810 3.636540 4.924495 18 C 3.676961 4.442307 5.911486 4.281162 2.220129 19 C 4.429438 4.394268 2.446961 4.843543 5.816903 20 C 4.741256 4.799342 2.435528 4.689839 6.172157 21 C 4.906918 2.534533 3.630147 6.128943 5.435024 22 C 3.915957 4.588354 6.198476 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182693 6.521385 24 C 4.943722 5.557906 7.046801 5.336502 3.586237 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168893 6.702293 8.340927 6.600398 4.727598 27 C 5.221933 5.789657 7.053485 5.390233 4.121436 28 C 7.359263 7.823436 9.441745 7.676893 5.974098 29 C 6.582507 7.054537 8.321394 6.660280 5.505285 30 C 7.540191 7.980335 9.436515 7.705968 6.302365 31 C 8.919210 9.304583 10.739041 9.017133 7.717822 32 H 1.092570 2.819871 2.630471 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149149 2.583525 34 H 2.762397 1.088455 2.830494 4.234385 3.119117 35 H 2.165341 4.181710 3.547707 1.089622 2.745671 36 H 2.173325 4.243843 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779310 3.761192 39 H 3.766053 3.875919 2.128356 3.651255 4.959474 40 H 5.136659 5.075878 3.422148 5.617397 6.451578 41 H 5.627215 5.708556 3.420823 5.398476 7.033816 42 H 5.097118 2.872669 3.943428 6.407547 5.614301 43 H 4.949953 5.468410 7.200700 5.791725 3.496113 44 H 6.495969 4.465831 5.024068 7.292692 6.998829 45 H 6.352820 6.887933 8.610016 6.898654 4.855077 46 H 4.569963 5.179312 6.204805 4.639629 3.714094 47 H 8.297604 8.730609 10.426657 8.647368 6.869666 48 H 7.045080 7.476999 8.566707 6.994246 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633694 6.827455 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761332 4.310908 6.813607 4.518752 4.991480 22 C 6.653455 7.303322 1.365162 8.000752 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807556 1.474510 9.259005 9.174058 25 C 4.884928 4.335530 7.259163 5.552322 5.060297 26 C 9.119630 9.163914 2.508820 10.482843 10.526051 27 C 8.102188 7.584425 2.482817 9.406188 8.956627 28 C 10.312641 10.156689 3.777598 11.669498 11.532984 29 C 9.421287 8.751566 3.760971 10.708816 10.114357 30 C 10.451527 9.975820 4.268980 11.775850 11.350079 31 C 11.800747 11.197003 5.702742 13.111175 12.562355 32 H 2.730162 3.848707 4.308640 3.954469 4.809369 33 H 4.129682 4.489619 3.621862 5.458313 5.741267 34 H 2.886231 4.123278 4.772283 4.158206 5.112106 35 H 4.556608 3.852607 4.095673 5.578566 5.003815 36 H 3.369182 3.012596 5.347119 4.151951 3.854502 37 H 4.537837 4.636413 4.297589 5.499072 5.579844 38 H 4.018977 2.901426 4.941876 5.074518 4.220424 39 H 3.346728 1.082510 6.629620 3.863828 2.145742 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700249 4.808450 7.077998 4.385749 5.369801 43 H 7.573003 8.342652 2.208949 8.908598 9.588879 44 H 5.769254 4.883560 7.970896 6.332159 5.513934 45 H 9.243961 9.555122 2.738252 10.607674 10.889873 46 H 7.337902 6.623293 2.669538 8.598777 7.985536 47 H 11.244599 11.186990 4.651642 12.609344 12.561416 48 H 9.757907 8.831085 4.627893 10.992483 10.162634 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059404 8.842055 0.000000 24 C 7.796859 2.536422 9.799522 0.000000 25 C 2.090657 7.685055 5.603402 7.941584 0.000000 26 C 8.858018 3.024204 11.097964 1.399388 9.079903 27 C 7.926451 3.767810 9.757177 1.398642 7.711977 28 C 9.884314 4.405457 12.201771 2.419770 9.893013 29 C 9.056020 4.948763 10.991057 2.419813 8.649390 30 C 9.976897 5.208547 12.156853 2.794630 9.699927 31 C 11.201788 6.618675 13.431961 4.228409 10.773494 32 H 4.947218 4.215794 4.824633 5.691174 6.037782 33 H 3.195665 3.839065 6.118456 4.637761 3.873897 34 H 2.645964 4.605478 5.097897 6.031654 4.138473 35 H 6.406644 4.861298 5.736610 4.900053 6.528372 36 H 6.159567 5.777532 4.329351 6.398918 6.583053 37 H 7.008452 4.625877 5.935972 5.362740 7.594564 38 H 3.697149 5.684932 5.120541 5.623552 3.160193 39 H 4.698340 7.295130 3.367642 7.440009 4.282997 40 H 5.025320 8.494591 2.159903 9.968127 6.297054 41 H 5.777238 9.439749 2.140102 9.853652 5.528267 42 H 1.080585 6.936328 5.163058 8.177401 3.149565 43 H 7.617153 1.079287 9.813018 2.940814 8.493910 44 H 3.135119 8.509975 6.189963 8.513129 1.080679 45 H 9.031733 2.727612 11.339839 2.159959 9.481559 46 H 7.302359 4.030904 8.852348 2.142500 6.975286 47 H 10.748580 5.065559 13.191732 3.402125 10.819573 48 H 9.362614 5.889198 11.143590 3.402376 8.723617 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141408 8.073277 7.518856 8.387845 33 H 5.731785 4.917655 6.823782 6.153594 7.008348 34 H 7.067713 6.470550 8.280242 7.775382 8.595862 35 H 6.224285 4.701951 7.166603 5.886420 7.024680 36 H 7.680933 6.375546 8.741102 7.614151 8.715061 37 H 6.504491 5.571583 7.605645 6.821218 7.746784 38 H 6.955614 5.255150 7.803164 6.327475 7.532602 39 H 8.826251 7.037801 9.711295 8.112410 9.396686 40 H 11.132489 10.224393 12.368133 11.554378 12.564778 41 H 11.230626 9.507897 12.165839 10.588776 11.876844 42 H 9.167949 8.470899 10.274707 9.656091 10.499849 43 H 2.913647 4.308260 4.247042 5.307080 5.284610 44 H 9.651644 8.133074 10.353606 8.948778 10.033926 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327290 3.265162 0.000000 34 H 9.959650 2.608900 1.777350 0.000000 35 H 8.271463 3.056879 4.254531 4.738789 0.000000 36 H 9.999288 2.498745 4.718846 4.533595 1.773681 37 H 9.061951 2.475385 4.855803 4.874970 1.772259 38 H 8.700260 4.038326 2.603663 3.470057 3.477682 39 H 10.548638 4.311496 4.531878 4.585639 3.549688 40 H 13.927020 4.477943 6.132912 4.635491 6.447287 41 H 13.026639 5.789067 6.596794 6.113126 5.568031 42 H 11.771236 4.910169 3.575965 2.545159 6.840903 43 H 6.623870 5.149574 4.681485 5.390045 5.915655 44 H 11.009853 6.969150 4.770590 5.190581 7.126345 45 H 4.580014 6.836091 5.939916 7.091083 6.682266 46 H 4.595033 5.574947 4.423411 5.960557 3.854223 47 H 2.673218 8.949864 7.714403 9.121544 8.182244 48 H 2.673265 8.047482 6.637823 8.294736 6.107486 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980928 4.814118 0.000000 39 H 3.163264 4.707230 2.416139 0.000000 40 H 4.955232 6.143324 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770825 2.497654 4.292754 42 H 6.428776 7.184705 4.526897 5.369511 4.672746 43 H 6.811778 5.584845 6.680558 8.355610 9.334184 44 H 7.266028 8.341990 3.683773 4.666415 7.111653 45 H 7.984716 6.706418 7.484885 9.329375 11.167915 46 H 5.552113 4.969915 4.337137 6.019851 9.470252 47 H 9.723133 8.513987 8.835234 10.768338 13.269632 48 H 7.863732 7.240199 6.406065 8.085240 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484357 7.601761 0.000000 44 H 5.792650 4.165204 9.321240 0.000000 45 H 11.664989 9.218102 2.253672 10.135890 0.000000 46 H 8.490694 7.914099 4.778580 7.370151 4.288527 47 H 13.215797 11.090495 4.696740 11.287936 2.452413 48 H 10.533781 10.054234 6.327491 8.902328 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988772150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1347 328. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000002963 -0.000002151 2 9 0.000000402 -0.000002117 -0.000000459 3 9 -0.000000270 0.000001314 0.000000389 4 8 -0.000000337 0.000001358 0.000000539 5 7 0.000000024 -0.000000943 0.000002910 6 7 0.000000199 -0.000000109 -0.000001375 7 7 -0.000000248 0.000000350 0.000003611 8 7 0.000000023 -0.000000862 0.000005104 9 7 -0.000000404 0.000002226 -0.000000605 10 6 0.000000013 0.000000097 0.000000221 11 6 0.000000104 -0.000000283 -0.000001472 12 6 0.000000191 -0.000001143 0.000001302 13 6 -0.000000107 0.000000423 0.000000123 14 6 -0.000000076 0.000000966 -0.000002662 15 6 0.000000219 -0.000001097 -0.000001500 16 6 0.000000098 -0.000000758 0.000000100 17 6 -0.000000348 0.000001863 0.000000590 18 6 0.000000161 -0.000001212 -0.000001705 19 6 0.000000157 -0.000000419 0.000000046 20 6 -0.000000477 0.000002168 0.000000628 21 6 0.000000353 -0.000001825 0.000003860 22 6 0.000000605 -0.000002622 -0.000001898 23 6 -0.000000194 0.000001049 0.000000211 24 6 0.000000160 -0.000000438 -0.000001407 25 6 -0.000000258 0.000000321 0.000004976 26 6 0.000000307 -0.000001278 -0.000001751 27 6 -0.000000186 0.000001073 -0.000000867 28 6 0.000000137 -0.000000614 -0.000001442 29 6 -0.000000325 0.000001754 -0.000000680 30 6 -0.000000172 0.000000943 -0.000001028 31 6 -0.000000234 0.000001597 -0.000000837 32 1 0.000000300 -0.000001236 -0.000001886 33 1 0.000000208 -0.000001355 0.000001385 34 1 0.000000393 -0.000002332 0.000000952 35 1 -0.000000280 0.000001926 -0.000002299 36 1 -0.000000185 0.000001476 -0.000002598 37 1 -0.000000008 0.000000662 -0.000003806 38 1 -0.000000312 0.000001493 0.000001750 39 1 -0.000000532 0.000002747 0.000000782 40 1 0.000000246 -0.000001357 -0.000000251 41 1 -0.000000665 0.000003323 0.000000868 42 1 0.000000390 -0.000002766 0.000003508 43 1 0.000000748 -0.000003558 -0.000002148 44 1 -0.000000411 0.000001187 0.000005823 45 1 0.000000528 -0.000002426 -0.000002151 46 1 -0.000000294 0.000001688 -0.000000630 47 1 0.000000302 -0.000001214 -0.000001792 48 1 -0.000000534 0.000002927 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000042 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -6.55D-11 DEPred=-3.26D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.35891137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91953 0.08047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 -0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 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3.14042 D116 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.025876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742091 2.564957 2 9 0 -3.544092 -1.096315 1.742068 3 9 0 -7.012068 -1.095455 -1.396295 4 8 0 -0.865235 0.259262 -1.277713 5 7 0 -2.115867 2.041381 0.698007 6 7 0 1.541442 -1.027594 0.241454 7 7 0 -1.825203 2.732962 -0.428559 8 7 0 -3.466561 3.760635 0.715348 9 7 0 8.631461 0.989081 -1.646306 10 6 0 -1.554564 -0.222014 -0.147397 11 6 0 -0.891110 -1.573629 0.259086 12 6 0 -1.418863 0.803648 1.001171 13 6 0 -3.034125 -0.459189 -0.479891 14 6 0 -0.807396 -2.533724 -0.931445 15 6 0 0.474802 -1.398870 0.874058 16 6 0 -3.958746 -0.882449 0.470410 17 6 0 -3.520403 -0.262418 -1.771216 18 6 0 2.647326 -0.984039 1.066488 19 6 0 -5.295155 -1.103960 0.198071 20 6 0 -4.854922 -0.471509 -2.097402 21 6 0 -3.096820 2.668750 1.361324 22 6 0 2.403780 -1.338314 2.362190 23 6 0 -5.719131 -0.888641 -1.101620 24 6 0 3.943461 -0.568811 0.499213 25 6 0 -2.662888 3.751178 -0.373871 26 6 0 5.124085 -0.627901 1.248161 27 6 0 4.002220 -0.102786 -0.818196 28 6 0 6.330484 -0.227859 0.702090 29 6 0 5.204164 0.298894 -1.375143 30 6 0 6.375554 0.238899 -0.615454 31 6 0 7.623706 0.653832 -1.186131 32 1 0 -1.536250 -2.013696 1.023183 33 1 0 -0.361590 1.030400 1.145495 34 1 0 -1.833005 0.414638 1.929552 35 1 0 -0.149579 -2.126544 -1.698750 36 1 0 -1.795150 -2.698591 -1.365880 37 1 0 -0.410392 -3.497917 -0.606865 38 1 0 -1.056858 1.213258 -1.356949 39 1 0 -2.821398 0.056162 -2.533926 40 1 0 -5.975929 -1.431724 0.973060 41 1 0 -5.224427 -0.316794 -3.103693 42 1 0 -3.499195 2.303516 2.295328 43 1 0 3.089954 -1.379097 3.194273 44 1 0 -2.689066 4.508822 -1.144038 45 1 0 5.108147 -0.995850 2.267423 46 1 0 3.089262 -0.058992 -1.398347 47 1 0 7.239652 -0.278026 1.289800 48 1 0 5.240075 0.660299 -2.396343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623211 4.258279 6.295465 0.000000 5 N 5.099210 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302755 8.709154 3.123453 4.796139 7 N 5.967298 4.725416 6.518962 2.786000 1.353484 8 N 7.173816 4.964889 6.372697 4.795708 2.186438 9 N 9.345742 12.809139 15.783783 9.531827 11.050258 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690737 2.945401 6.374824 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086970 6.386131 2.814963 5.029791 15 C 1.746877 4.122680 7.829419 3.029063 4.310207 16 C 5.222991 1.354544 3.585071 3.732191 3.463638 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229179 9.969033 4.402177 5.654817 19 C 6.521439 2.334567 2.343047 4.864207 4.500109 20 C 7.398972 4.104898 2.352476 4.138057 4.650952 21 C 5.973855 3.810607 6.091212 4.213090 1.340094 22 C 1.716314 5.985006 10.141173 5.146611 5.883796 23 C 7.483050 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130765 5.192950 6.600612 25 C 7.102599 5.362080 6.591705 4.030132 2.090827 26 C 4.703768 8.694864 12.429722 6.560416 7.735932 27 C 4.972218 8.030497 11.074030 4.902484 6.657876 28 C 6.076777 9.967097 13.534388 7.478989 8.745874 29 C 6.288668 9.391251 12.295568 6.070310 7.804938 30 C 6.760815 10.283000 13.476597 7.271041 8.779428 31 C 8.190625 11.677203 14.741440 8.498599 10.016713 32 H 2.769235 2.321597 6.056536 3.303138 4.109178 33 H 3.306476 3.873904 7.430264 2.592345 2.073600 34 H 3.422988 2.290403 6.337534 3.353696 2.059856 35 H 4.374090 4.941995 6.946106 2.526164 5.194452 36 H 4.778496 3.909658 5.457766 3.101840 5.179752 37 H 3.805952 4.594046 7.069452 3.843607 5.940973 38 H 5.231918 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492455 2.333644 3.858012 40 H 6.916775 2.572489 2.607778 5.834776 5.199826 41 H 8.356736 5.187733 2.591753 4.761155 5.447665 42 H 5.871828 3.444846 6.125469 4.887059 2.129260 43 H 2.452044 6.797017 11.099758 6.190832 6.710558 44 H 8.040151 6.362250 7.082366 4.626337 3.132084 45 H 4.433534 8.668756 12.662242 7.058653 7.992135 46 H 4.901232 7.412127 10.154365 3.969116 5.991630 47 H 6.775762 10.824198 14.525661 8.518802 9.656894 48 H 7.110882 9.867813 12.417640 6.219885 8.098905 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670795 12.634123 0.000000 10 C 3.222642 2.980634 4.501283 10.366706 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562867 2.435465 3.608121 10.394832 1.545835 13 C 4.666823 3.413789 4.407098 11.812871 1.534895 14 C 3.026741 5.387653 7.028659 10.100159 2.552841 15 C 1.294509 4.904984 6.494615 8.864854 2.558650 16 C 5.506864 4.293174 4.675518 12.903350 2.568647 17 C 5.500782 3.694419 4.729784 12.216777 2.550087 18 C 1.380419 6.004563 7.746925 6.860199 4.439604 19 C 6.837161 5.211065 5.222607 14.203281 3.858652 20 C 6.833224 4.715174 5.267842 13.572743 3.841501 21 C 6.035771 2.196546 1.321441 12.223736 3.607118 22 C 2.310345 6.499836 7.948099 7.763300 4.817950 23 C 7.385058 5.360195 5.476423 14.483164 4.324182 24 C 2.458987 6.711181 8.584826 5.385873 5.546770 25 C 6.394659 1.319648 1.353654 11.696606 4.131092 26 C 3.742799 7.899329 9.661384 4.826412 6.834961 27 C 2.834353 6.492468 8.547542 4.827817 5.598396 28 C 4.877160 8.749860 10.577824 3.505768 7.930678 29 C 4.217640 7.498847 9.567407 3.506602 6.889057 30 C 5.070201 8.573663 10.537595 2.591244 7.957280 31 C 6.469863 9.704564 11.673126 1.157465 9.278293 32 H 3.325009 4.972103 6.096209 10.932758 2.140261 33 H 2.945192 2.741994 4.156929 9.416519 2.159467 34 H 4.039381 3.306868 3.916439 11.073473 2.190108 35 H 2.798506 5.294893 7.175592 9.317539 2.829826 36 H 4.063078 5.511918 6.989044 11.063082 2.770563 37 H 3.260644 6.391974 7.985925 10.147350 3.500255 38 H 3.785164 1.939526 4.073109 9.695231 1.941837 39 H 5.283146 3.548271 4.969622 11.525024 2.716205 40 H 7.563691 6.044639 5.772688 15.036530 4.718822 41 H 7.581044 5.292643 5.856671 13.993389 4.713444 42 H 6.381435 3.225870 2.149558 12.822521 4.015818 43 H 3.352698 7.361570 8.691939 7.729668 5.837564 44 H 7.104131 2.100440 2.149791 11.865715 4.966004 45 H 4.102066 8.321280 9.927674 5.627697 7.128948 46 H 2.454156 5.734759 7.876299 5.645876 4.812128 47 H 5.842129 9.705174 11.457040 3.487609 8.911055 48 H 4.846323 7.621434 9.751934 3.488861 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076674 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823992 4.481738 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676961 4.442295 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816901 20 C 4.741256 4.799342 2.435528 4.689846 6.172158 21 C 4.906920 2.534532 3.630152 6.128947 5.435020 22 C 3.915957 4.588352 6.198475 4.752756 2.437039 23 C 5.062660 5.077192 2.789307 5.182702 6.521384 24 C 4.943723 5.557888 7.046799 5.336508 3.586238 25 C 5.647424 3.482279 4.228031 6.576757 6.158362 26 C 6.168893 6.702276 8.340925 6.600403 4.727598 27 C 5.221934 5.789634 7.053483 5.390241 4.121436 28 C 7.359264 7.823415 9.441742 7.676899 5.974098 29 C 6.582507 7.054511 8.321392 6.660289 5.505285 30 C 7.540191 7.980310 9.436513 7.705976 6.302365 31 C 8.919210 9.304557 10.739038 9.017142 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830491 4.234386 3.119111 35 H 2.165341 4.181708 3.547717 1.089622 2.745670 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717113 38 H 3.225799 2.420652 2.734208 3.779307 3.761195 39 H 3.766052 3.875919 2.128356 3.651255 4.959477 40 H 5.136661 5.075877 3.422148 5.617408 6.451574 41 H 5.627215 5.708556 3.420823 5.398481 7.033819 42 H 5.097121 2.872669 3.943434 6.407554 5.614296 43 H 4.949953 5.468409 7.200699 5.791723 3.496113 44 H 6.495969 4.465831 5.024071 7.292690 6.998828 45 H 6.352820 6.887920 8.610014 6.898657 4.855077 46 H 4.569963 5.179288 6.204804 4.639638 3.714094 47 H 8.297604 8.730590 10.426654 8.647374 6.869666 48 H 7.045081 7.476971 8.566705 6.994256 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827458 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761337 4.310913 6.813590 4.518758 4.991486 22 C 6.653449 7.303324 1.365162 8.000745 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908481 7.807560 1.474511 9.259000 9.174062 25 C 4.884931 4.335534 7.259152 5.552325 5.060302 26 C 9.119623 9.163918 2.508820 10.482838 10.526055 27 C 8.102183 7.584430 2.482817 9.406186 8.956634 28 C 10.312634 10.156693 3.777598 11.669493 11.532989 29 C 9.421282 8.751571 3.760971 10.708814 10.114365 30 C 10.451521 9.975824 4.268980 11.775846 11.350086 31 C 11.800740 11.197008 5.702742 13.111171 12.562362 32 H 2.730159 3.848702 4.308639 3.954465 4.809364 33 H 4.129681 4.489620 3.621847 5.458312 5.741267 34 H 2.886227 4.123276 4.772269 4.158202 5.112103 35 H 4.556619 3.852619 4.095673 5.578580 5.003830 36 H 3.369196 3.012596 5.347120 4.151966 3.854507 37 H 4.537842 4.636414 4.297596 5.499078 5.579847 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700255 4.808456 7.077979 4.385756 5.369809 43 H 7.572996 8.342654 2.208949 8.908590 9.588879 44 H 5.769257 4.883564 7.970886 6.332162 5.513940 45 H 9.243953 9.555124 2.738252 10.607667 10.889875 46 H 7.337898 6.623298 2.669538 8.598776 7.985544 47 H 11.244591 11.186994 4.651642 12.609338 12.561420 48 H 9.757902 8.831091 4.627893 10.992482 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059410 8.842051 0.000000 24 C 7.796832 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603406 7.941563 0.000000 26 C 8.857991 3.024204 11.097964 1.399388 9.079883 27 C 7.926417 3.767811 9.757180 1.398642 7.711947 28 C 9.884280 4.405456 12.201772 2.419770 9.892986 29 C 9.055982 4.948763 10.991061 2.419813 8.649353 30 C 9.976859 5.208546 12.156855 2.794630 9.699892 31 C 11.201745 6.618675 13.431964 4.228409 10.773455 32 H 4.947223 4.215793 4.824628 5.691174 6.037785 33 H 3.195663 3.839065 6.118455 4.637738 3.873897 34 H 2.645965 4.605471 5.097893 6.031634 4.138473 35 H 6.406647 4.861294 5.736626 4.900056 6.528372 36 H 6.159573 5.777531 4.329363 6.398921 6.583052 37 H 7.008455 4.625877 5.935977 5.362752 7.594564 38 H 3.697149 5.684938 5.120543 5.623548 3.160192 39 H 4.698345 7.295135 3.367642 7.440016 4.283002 40 H 5.025325 8.494582 2.159903 9.968121 6.297057 41 H 5.777244 9.439752 2.140102 9.853660 5.528273 42 H 1.080585 6.936318 5.163065 8.177372 3.149564 43 H 7.617148 1.079287 9.813013 2.940813 8.493913 44 H 3.135119 8.509977 6.189967 8.513110 1.080679 45 H 9.031710 2.727612 11.339837 2.159959 9.481545 46 H 7.302327 4.030904 8.852353 2.142500 6.975255 47 H 10.748547 5.065559 13.191732 3.402125 10.819546 48 H 9.362572 5.889198 11.143596 3.402376 8.723575 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518857 8.387846 33 H 5.731765 4.917624 6.823758 6.153562 7.008318 34 H 7.067694 6.470526 8.280219 7.775356 8.595836 35 H 6.224287 4.701957 7.166607 5.886427 7.024686 36 H 7.680937 6.375552 8.741107 7.614158 8.715067 37 H 6.504503 5.571599 7.605659 6.821236 7.746802 38 H 6.955611 5.255140 7.803158 6.327462 7.532592 39 H 8.826258 7.037809 9.711303 8.112418 9.396694 40 H 11.132481 10.224389 12.368125 11.554374 12.564772 41 H 11.230633 9.507908 12.165848 10.588789 11.876855 42 H 9.167918 8.470865 10.274670 9.656051 10.499808 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651625 8.133044 10.353580 8.948742 10.033892 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327258 3.265165 0.000000 34 H 9.959622 2.608903 1.777350 0.000000 35 H 8.271470 3.056879 4.254524 4.738788 0.000000 36 H 9.999295 2.498746 4.718843 4.533597 1.773681 37 H 9.061970 2.475384 4.855801 4.874970 1.772259 38 H 8.700248 4.038326 2.603664 3.470056 3.477680 39 H 10.548646 4.311490 4.531880 4.585637 3.549696 40 H 13.927013 4.477941 6.132910 4.635487 6.447302 41 H 13.026652 5.789061 6.596796 6.113124 5.568047 42 H 11.771191 4.910176 3.575963 2.545160 6.840908 43 H 6.623869 5.149574 4.681487 5.390040 5.915651 44 H 11.009813 6.969152 4.770590 5.190582 7.126344 45 H 4.580013 6.836092 5.939901 7.091067 6.682266 46 H 4.595033 5.574947 4.423379 5.960533 3.854231 47 H 2.673218 8.949865 7.714381 9.121522 8.182247 48 H 2.673265 8.047483 6.637789 8.294708 6.107495 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163255 4.707228 2.416143 0.000000 40 H 4.955250 6.143331 6.051622 4.946092 0.000000 41 H 4.522488 6.287180 4.770828 2.497655 4.292754 42 H 6.428786 7.184710 4.526898 5.369516 4.672753 43 H 6.811777 5.584843 6.680567 8.355616 9.334173 44 H 7.266024 8.341989 3.683772 4.666420 7.111656 45 H 7.984718 6.706426 7.484886 9.329382 11.167905 46 H 5.552118 4.969932 4.337124 6.019859 9.470251 47 H 9.723138 8.514000 8.835229 10.768346 13.269623 48 H 7.863739 7.240219 6.406049 8.085249 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484359 7.601751 0.000000 44 H 5.792656 4.165204 9.321245 0.000000 45 H 11.664994 9.218076 2.253671 10.135877 0.000000 46 H 8.490706 7.914066 4.778580 7.370120 4.288527 47 H 13.215806 11.090459 4.696739 11.287910 2.452413 48 H 10.533796 10.054192 6.327491 8.902285 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992585191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3390 2502. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000666 -0.000002867 -0.000001929 2 9 0.000000433 -0.000002184 -0.000000304 3 9 -0.000000254 0.000001297 0.000000332 4 8 -0.000000219 0.000001446 0.000000648 5 7 0.000000151 -0.000000867 0.000002899 6 7 -0.000000024 -0.000000449 -0.000001465 7 7 -0.000000084 0.000000493 0.000003624 8 7 0.000000028 -0.000001170 0.000005140 9 7 -0.000000367 0.000002139 -0.000000669 10 6 -0.000000057 0.000000065 0.000000120 11 6 0.000000143 -0.000000425 -0.000001568 12 6 0.000000210 -0.000001330 0.000001341 13 6 -0.000000067 0.000000399 0.000000386 14 6 -0.000000139 0.000001074 -0.000002566 15 6 0.000000260 -0.000000880 -0.000001715 16 6 0.000000185 -0.000000654 -0.000000240 17 6 -0.000000406 0.000001880 0.000000515 18 6 0.000000388 -0.000001031 -0.000001456 19 6 -0.000000010 -0.000000484 -0.000000112 20 6 -0.000000395 0.000002208 0.000000588 21 6 -0.000000046 -0.000001493 0.000003781 22 6 0.000000504 -0.000002663 -0.000002015 23 6 -0.000000192 0.000000974 0.000000472 24 6 0.000000092 -0.000000448 -0.000001399 25 6 -0.000000241 0.000000311 0.000005009 26 6 0.000000284 -0.000001225 -0.000001715 27 6 -0.000000141 0.000001053 -0.000000876 28 6 0.000000196 -0.000000541 -0.000001695 29 6 -0.000000239 0.000001741 -0.000000668 30 6 -0.000000096 0.000000882 -0.000000959 31 6 -0.000000397 0.000001641 -0.000000725 32 1 0.000000295 -0.000001280 -0.000001848 33 1 0.000000221 -0.000001335 0.000001328 34 1 0.000000408 -0.000002272 0.000001005 35 1 -0.000000289 0.000001902 -0.000002304 36 1 -0.000000204 0.000001461 -0.000002604 37 1 0.000000020 0.000000647 -0.000003822 38 1 -0.000000369 0.000001487 0.000001681 39 1 -0.000000572 0.000002806 0.000000765 40 1 0.000000294 -0.000001376 -0.000000244 41 1 -0.000000645 0.000003336 0.000000872 42 1 0.000000429 -0.000002816 0.000003466 43 1 0.000000730 -0.000003562 -0.000002140 44 1 -0.000000416 0.000001170 0.000005870 45 1 0.000000526 -0.000002414 -0.000002120 46 1 -0.000000316 0.000001699 -0.000000648 47 1 0.000000267 -0.000001231 -0.000001774 48 1 -0.000000546 0.000002888 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000065 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.87D-11 DEPred=-1.03D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.04764933D-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: 0.38256 0.61744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.289462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742075 2.564962 2 9 0 -3.544095 -1.096318 1.742065 3 9 0 -7.012063 -1.095462 -1.396308 4 8 0 -0.865233 0.259271 -1.277706 5 7 0 -2.115876 2.041383 0.698014 6 7 0 1.541444 -1.027591 0.241455 7 7 0 -1.825210 2.732968 -0.428549 8 7 0 -3.466581 3.760628 0.715353 9 7 0 8.631468 0.989059 -1.646317 10 6 0 -1.554565 -0.222009 -0.147393 11 6 0 -0.891108 -1.573623 0.259089 12 6 0 -1.418868 0.803652 1.001177 13 6 0 -3.034124 -0.459187 -0.479892 14 6 0 -0.807393 -2.533718 -0.931443 15 6 0 0.474804 -1.398862 0.874061 16 6 0 -3.958746 -0.882451 0.470406 17 6 0 -3.520398 -0.262414 -1.771218 18 6 0 2.647329 -0.984034 1.066489 19 6 0 -5.295153 -1.103966 0.198064 20 6 0 -4.854916 -0.471509 -2.097408 21 6 0 -3.096837 2.668743 1.361328 22 6 0 2.403782 -1.338302 2.362192 23 6 0 -5.719127 -0.888645 -1.101628 24 6 0 3.943464 -0.568811 0.499212 25 6 0 -2.662902 3.751178 -0.373862 26 6 0 5.124089 -0.627900 1.248159 27 6 0 4.002224 -0.102793 -0.818200 28 6 0 6.330488 -0.227864 0.702086 29 6 0 5.204168 0.298882 -1.375149 30 6 0 6.375559 0.238887 -0.615460 31 6 0 7.623711 0.653815 -1.186140 32 1 0 -1.536247 -2.013692 1.023186 33 1 0 -0.361596 1.030406 1.145504 34 1 0 -1.833011 0.414639 1.929558 35 1 0 -0.149579 -2.126535 -1.698748 36 1 0 -1.795148 -2.698588 -1.365875 37 1 0 -0.410386 -3.497910 -0.606864 38 1 0 -1.056859 1.213266 -1.356941 39 1 0 -2.821392 0.056169 -2.533925 40 1 0 -5.975928 -1.431732 0.973050 41 1 0 -5.224418 -0.316792 -3.103699 42 1 0 -3.499214 2.303505 2.295329 43 1 0 3.089956 -1.379081 3.194276 44 1 0 -2.689080 4.508824 -1.144028 45 1 0 5.108150 -0.995845 2.267423 46 1 0 3.089266 -0.058999 -1.398350 47 1 0 7.239656 -0.278032 1.289796 48 1 0 5.240081 0.660283 -2.396350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099204 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709153 3.123453 4.796148 7 N 5.967292 4.725416 6.518962 2.786001 1.353484 8 N 7.173811 4.964884 6.372689 4.795706 2.186438 9 N 9.345742 12.809147 15.783782 9.531830 11.050279 10 C 3.869019 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690732 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086966 6.386125 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402175 5.654824 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973851 3.810602 6.091206 4.213088 1.340094 22 C 1.716314 5.985010 10.141174 5.146606 5.883796 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130765 5.192949 6.600624 25 C 7.102593 5.362077 6.591701 4.030132 2.090827 26 C 4.703768 8.694870 12.429722 6.560415 7.735943 27 C 4.972218 8.030503 11.074029 4.902486 6.657893 28 C 6.076777 9.967104 13.534388 7.478989 8.745888 29 C 6.288668 9.391257 12.295566 6.070312 7.804957 30 C 6.760815 10.283007 13.476596 7.271042 8.779446 31 C 8.190625 11.677210 14.741439 8.498601 10.016733 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306469 3.873905 7.430265 2.592344 2.073600 34 H 3.422983 2.290405 6.337536 3.353696 2.059856 35 H 4.374094 4.941992 6.946097 2.526164 5.194452 36 H 4.778498 3.909652 5.457760 3.101845 5.179752 37 H 3.805957 4.594044 7.069449 3.843608 5.940973 38 H 5.231913 4.596124 6.387192 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916778 2.572489 2.607779 5.834776 5.199825 41 H 8.356735 5.187732 2.591753 4.761155 5.447664 42 H 5.871824 3.444838 6.125460 4.887057 2.129260 43 H 2.452044 6.797021 11.099760 6.190827 6.710557 44 H 8.040145 6.362248 7.082362 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058651 7.992143 46 H 4.901232 7.412133 10.154364 3.969119 5.991648 47 H 6.775762 10.824205 14.525661 8.518801 9.656907 48 H 7.110882 9.867819 12.417638 6.219889 8.098927 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670815 12.634155 0.000000 10 C 3.222644 2.980635 4.501281 10.366712 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562875 2.435465 3.608121 10.394847 1.545835 13 C 4.666824 3.413789 4.407093 11.812874 1.534895 14 C 3.026738 5.387655 7.028656 10.100154 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506866 4.293174 4.675512 12.903354 2.568647 17 C 5.500782 3.694419 4.729778 12.216777 2.550087 18 C 1.380420 6.004568 7.746935 6.860199 4.439606 19 C 6.837162 5.211066 5.222599 14.203284 3.858652 20 C 6.833223 4.715175 5.267834 13.572740 3.841501 21 C 6.035781 2.196546 1.321441 12.223763 3.607116 22 C 2.310345 6.499834 7.948102 7.763300 4.817949 23 C 7.385057 5.360196 5.476415 14.483163 4.324182 24 C 2.458987 6.711191 8.584843 5.385873 5.546773 25 C 6.394668 1.319648 1.353654 11.696633 4.131091 26 C 3.742799 7.899338 9.661401 4.826413 6.834963 27 C 2.834353 6.492484 8.547564 4.827817 5.598401 28 C 4.877160 8.749873 10.577845 3.505768 7.930681 29 C 4.217640 7.498866 9.567433 3.506602 6.889063 30 C 5.070201 8.573680 10.537620 2.591244 7.957285 31 C 6.469863 9.704583 11.673155 1.157465 9.278298 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945203 2.741993 4.156931 9.416537 2.159467 34 H 4.039389 3.306868 3.916438 11.073488 2.190109 35 H 2.798504 5.294895 7.175589 9.317535 2.829825 36 H 4.063076 5.511922 6.989040 11.063078 2.770564 37 H 3.260638 6.391976 7.985923 10.147338 3.500255 38 H 3.785168 1.939528 4.073109 9.695240 1.941837 39 H 5.283144 3.548272 4.969617 11.525022 2.716205 40 H 7.563693 6.044639 5.772681 15.036533 4.718822 41 H 7.581041 5.292644 5.856663 13.993384 4.713444 42 H 6.381444 3.225870 2.149558 12.822550 4.015815 43 H 3.352698 7.361567 8.691942 7.729669 5.837562 44 H 7.104140 2.100440 2.149791 11.865743 4.966003 45 H 4.102066 8.321285 9.927687 5.627697 7.128950 46 H 2.454157 5.734777 7.876320 5.645876 4.812134 47 H 5.842129 9.705185 11.457062 3.487609 8.911058 48 H 4.846323 7.621457 9.751963 3.488861 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442301 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906918 2.534532 3.630147 6.128943 5.435022 22 C 3.915957 4.588352 6.198475 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557898 7.046800 5.336505 3.586237 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168893 6.702285 8.340926 6.600400 4.727598 27 C 5.221933 5.789647 7.053485 5.390236 4.121436 28 C 7.359264 7.823426 9.441744 7.676896 5.974098 29 C 6.582507 7.054525 8.321395 6.660283 5.505285 30 C 7.540191 7.980324 9.436515 7.705971 6.302365 31 C 8.919210 9.304571 10.739041 9.017137 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181709 3.547712 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943428 6.407548 5.614298 43 H 4.949953 5.468409 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352820 6.887926 8.610015 6.898655 4.855077 46 H 4.569963 5.179302 6.204806 4.639633 3.714094 47 H 8.297604 8.730600 10.426656 8.647371 6.869666 48 H 7.045081 7.476988 8.566708 6.994250 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310908 6.813600 4.518751 4.991480 22 C 6.653451 7.303322 1.365162 8.000748 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807559 1.474510 9.259003 9.174061 25 C 4.884928 4.335531 7.259159 5.552321 5.060299 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102186 7.584429 2.482817 9.406188 8.956632 28 C 10.312638 10.156692 3.777598 11.669496 11.532987 29 C 9.421286 8.751570 3.760971 10.708816 10.114363 30 C 10.451525 9.975824 4.268980 11.775848 11.350084 31 C 11.800745 11.197007 5.702742 13.111174 12.562360 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621856 5.458313 5.741267 34 H 2.886229 4.123278 4.772275 4.158204 5.112105 35 H 4.556614 3.852612 4.095673 5.578573 5.003822 36 H 3.369190 3.012596 5.347120 4.151959 3.854504 37 H 4.537840 4.636413 4.297592 5.499075 5.579845 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700247 4.808450 7.077990 4.385747 5.369801 43 H 7.572998 8.342652 2.208949 8.908593 9.588878 44 H 5.769254 4.883562 7.970893 6.332159 5.513937 45 H 9.243956 9.555123 2.738252 10.607670 10.889874 46 H 7.337901 6.623297 2.669538 8.598778 7.985541 47 H 11.244595 11.186993 4.651642 12.609341 12.561419 48 H 9.757906 8.831090 4.627893 10.992484 10.162641 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059404 8.842052 0.000000 24 C 7.796848 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603402 7.941576 0.000000 26 C 8.858007 3.024204 11.097964 1.399388 9.079896 27 C 7.926438 3.767810 9.757180 1.398642 7.711967 28 C 9.884300 4.405457 12.201772 2.419770 9.893003 29 C 9.056005 4.948763 10.991061 2.419813 8.649377 30 C 9.976882 5.208546 12.156855 2.794630 9.699914 31 C 11.201771 6.618675 13.431964 4.228409 10.773479 32 H 4.947219 4.215793 4.824630 5.691174 6.037783 33 H 3.195665 3.839065 6.118456 4.637750 3.873897 34 H 2.645964 4.605473 5.097895 6.031644 4.138473 35 H 6.406644 4.861296 5.736618 4.900055 6.528371 36 H 6.159568 5.777532 4.329357 6.398919 6.583052 37 H 7.008452 4.625877 5.935974 5.362745 7.594564 38 H 3.697149 5.684935 5.120543 5.623552 3.160193 39 H 4.698341 7.295132 3.367642 7.440014 4.282999 40 H 5.025318 8.494585 2.159903 9.968124 6.297053 41 H 5.777238 9.439750 2.140102 9.853657 5.528269 42 H 1.080585 6.936323 5.163056 8.177389 3.149564 43 H 7.617151 1.079287 9.813015 2.940813 8.493912 44 H 3.135119 8.509977 6.189964 8.513123 1.080679 45 H 9.031723 2.727612 11.339838 2.159959 9.481554 46 H 7.302347 4.030904 8.852352 2.142500 6.975275 47 H 10.748566 5.065559 13.191732 3.402125 10.819563 48 H 9.362598 5.889198 11.143595 3.402376 8.723601 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387845 33 H 5.731776 4.917641 6.823771 6.153580 7.008335 34 H 7.067703 6.470539 8.280230 7.775370 8.595849 35 H 6.224286 4.701953 7.166605 5.886423 7.024683 36 H 7.680935 6.375549 8.741104 7.614154 8.715064 37 H 6.504496 5.571589 7.605651 6.821225 7.746791 38 H 6.955613 5.255147 7.803163 6.327471 7.532599 39 H 8.826255 7.037807 9.711301 8.112416 9.396692 40 H 11.132484 10.224391 12.368129 11.554377 12.564775 41 H 11.230630 9.507904 12.165845 10.588785 11.876851 42 H 9.167936 8.470885 10.274692 9.656075 10.499832 43 H 2.913647 4.308260 4.247041 5.307080 5.284610 44 H 9.651638 8.133064 10.353597 8.948765 10.033914 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327275 3.265165 0.000000 34 H 9.959637 2.608902 1.777350 0.000000 35 H 8.271466 3.056879 4.254527 4.738788 0.000000 36 H 9.999291 2.498745 4.718845 4.533596 1.773681 37 H 9.061959 2.475385 4.855802 4.874970 1.772259 38 H 8.700256 4.038326 2.603663 3.470057 3.477681 39 H 10.548644 4.311492 4.531879 4.585638 3.549691 40 H 13.927017 4.477942 6.132911 4.635489 6.447295 41 H 13.026648 5.789064 6.596795 6.113126 5.568039 42 H 11.771218 4.910171 3.575965 2.545159 6.840904 43 H 6.623870 5.149574 4.681485 5.390041 5.915653 44 H 11.009838 6.969151 4.770590 5.190582 7.126344 45 H 4.580013 6.836091 5.939909 7.091074 6.682266 46 H 4.595033 5.574947 4.423397 5.960546 3.854226 47 H 2.673218 8.949864 7.714393 9.121533 8.182246 48 H 2.673265 8.047483 6.637808 8.294724 6.107490 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163259 4.707228 2.416142 0.000000 40 H 4.955242 6.143328 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428778 7.184706 4.526897 5.369511 4.672744 43 H 6.811777 5.584844 6.680563 8.355613 9.334177 44 H 7.266025 8.341989 3.683773 4.666418 7.111653 45 H 7.984717 6.706421 7.484886 9.329379 11.167909 46 H 5.552115 4.969921 4.337133 6.019857 9.470253 47 H 9.723135 8.513992 8.835233 10.768343 13.269628 48 H 7.863735 7.240207 6.406060 8.085247 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484358 7.601757 0.000000 44 H 5.792653 4.165204 9.321243 0.000000 45 H 11.664992 9.218091 2.253671 10.135886 0.000000 46 H 8.490702 7.914086 4.778581 7.370141 4.288527 47 H 13.215803 11.090480 4.696740 11.287927 2.452413 48 H 10.533791 10.054218 6.327491 8.902313 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990993430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3541 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 359. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000635 -0.000002971 -0.000002065 2 9 0.000000429 -0.000002152 -0.000000362 3 9 -0.000000251 0.000001320 0.000000373 4 8 -0.000000293 0.000001403 0.000000584 5 7 0.000000053 -0.000000913 0.000002912 6 7 0.000000097 -0.000000190 -0.000001406 7 7 -0.000000230 0.000000345 0.000003530 8 7 0.000000091 -0.000000962 0.000005198 9 7 -0.000000416 0.000002206 -0.000000614 10 6 -0.000000006 0.000000081 0.000000179 11 6 0.000000102 -0.000000348 -0.000001502 12 6 0.000000183 -0.000001243 0.000001324 13 6 -0.000000080 0.000000405 0.000000223 14 6 -0.000000105 0.000001011 -0.000002630 15 6 0.000000232 -0.000001012 -0.000001596 16 6 0.000000104 -0.000000712 -0.000000086 17 6 -0.000000366 0.000001854 0.000000566 18 6 0.000000259 -0.000001145 -0.000001600 19 6 0.000000092 -0.000000438 -0.000000008 20 6 -0.000000437 0.000002190 0.000000616 21 6 0.000000183 -0.000001656 0.000003840 22 6 0.000000568 -0.000002646 -0.000001944 23 6 -0.000000214 0.000001024 0.000000311 24 6 0.000000136 -0.000000448 -0.000001410 25 6 -0.000000248 0.000000314 0.000004986 26 6 0.000000296 -0.000001268 -0.000001725 27 6 -0.000000177 0.000001058 -0.000000881 28 6 0.000000158 -0.000000595 -0.000001490 29 6 -0.000000339 0.000001762 -0.000000690 30 6 -0.000000161 0.000000928 -0.000000997 31 6 -0.000000218 0.000001626 -0.000000831 32 1 0.000000305 -0.000001254 -0.000001868 33 1 0.000000209 -0.000001346 0.000001355 34 1 0.000000404 -0.000002294 0.000000971 35 1 -0.000000285 0.000001912 -0.000002296 36 1 -0.000000187 0.000001475 -0.000002598 37 1 -0.000000001 0.000000652 -0.000003809 38 1 -0.000000335 0.000001493 0.000001711 39 1 -0.000000544 0.000002758 0.000000773 40 1 0.000000264 -0.000001354 -0.000000246 41 1 -0.000000659 0.000003327 0.000000863 42 1 0.000000428 -0.000002770 0.000003494 43 1 0.000000743 -0.000003567 -0.000002149 44 1 -0.000000416 0.000001176 0.000005834 45 1 0.000000533 -0.000002433 -0.000002148 46 1 -0.000000295 0.000001693 -0.000000634 47 1 0.000000295 -0.000001224 -0.000001782 48 1 -0.000000540 0.000002928 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001591 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 0.000000040 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.73D-11 DEPred=-1.29D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.86076477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76533 0.23467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 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0.00000 1.85475 A18 1.91779 0.00000 -0.00000 0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 0.00000 2.03056 A30 1.92421 0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 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-0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.949601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742091 2.564957 2 9 0 -3.544092 -1.096316 1.742067 3 9 0 -7.012069 -1.095456 -1.396295 4 8 0 -0.865235 0.259262 -1.277714 5 7 0 -2.115866 2.041381 0.698007 6 7 0 1.541442 -1.027594 0.241454 7 7 0 -1.825204 2.732961 -0.428560 8 7 0 -3.466559 3.760637 0.715351 9 7 0 8.631461 0.989080 -1.646306 10 6 0 -1.554565 -0.222014 -0.147397 11 6 0 -0.891110 -1.573629 0.259085 12 6 0 -1.418862 0.803648 1.001171 13 6 0 -3.034125 -0.459189 -0.479891 14 6 0 -0.807396 -2.533724 -0.931446 15 6 0 0.474802 -1.398870 0.874057 16 6 0 -3.958746 -0.882450 0.470409 17 6 0 -3.520403 -0.262417 -1.771216 18 6 0 2.647326 -0.984039 1.066488 19 6 0 -5.295155 -1.103961 0.198071 20 6 0 -4.854922 -0.471509 -2.097402 21 6 0 -3.096818 2.668751 1.361326 22 6 0 2.403779 -1.338314 2.362190 23 6 0 -5.719131 -0.888641 -1.101620 24 6 0 3.943461 -0.568810 0.499213 25 6 0 -2.662888 3.751178 -0.373869 26 6 0 5.124085 -0.627897 1.248162 27 6 0 4.002221 -0.102789 -0.818197 28 6 0 6.330483 -0.227856 0.702092 29 6 0 5.204164 0.298891 -1.375144 30 6 0 6.375554 0.238899 -0.615454 31 6 0 7.623706 0.653832 -1.186131 32 1 0 -1.536250 -2.013697 1.023182 33 1 0 -0.361589 1.030399 1.145495 34 1 0 -1.833005 0.414638 1.929552 35 1 0 -0.149579 -2.126543 -1.698751 36 1 0 -1.795150 -2.698592 -1.365881 37 1 0 -0.410392 -3.497917 -0.606866 38 1 0 -1.056859 1.213258 -1.356950 39 1 0 -2.821398 0.056164 -2.533926 40 1 0 -5.975928 -1.431725 0.973060 41 1 0 -5.224427 -0.316792 -3.103692 42 1 0 -3.499191 2.303518 2.295331 43 1 0 3.089953 -1.379096 3.194273 44 1 0 -2.689066 4.508823 -1.144037 45 1 0 5.108146 -0.995844 2.267425 46 1 0 3.089263 -0.058998 -1.398349 47 1 0 7.239650 -0.278021 1.289802 48 1 0 5.240076 0.660293 -2.396344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623211 4.258279 6.295465 0.000000 5 N 5.099209 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709154 3.123453 4.796139 7 N 5.967298 4.725417 6.518961 2.786000 1.353484 8 N 7.173814 4.964892 6.372701 4.795709 2.186438 9 N 9.345742 12.809139 15.783784 9.531828 11.050258 10 C 3.869022 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690736 2.945402 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912644 14 C 3.907786 4.086969 6.386130 2.814963 5.029791 15 C 1.746878 4.122680 7.829419 3.029062 4.310207 16 C 5.222991 1.354544 3.585071 3.732191 3.463639 17 C 6.261881 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229179 9.969033 4.402177 5.654816 19 C 6.521438 2.334567 2.343047 4.864207 4.500110 20 C 7.398972 4.104898 2.352476 4.138057 4.650952 21 C 5.973853 3.810610 6.091216 4.213090 1.340094 22 C 1.716314 5.985005 10.141172 5.146610 5.883794 23 C 7.483050 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608311 11.130765 5.192950 6.600611 25 C 7.102598 5.362081 6.591706 4.030133 2.090827 26 C 4.703768 8.694863 12.429722 6.560415 7.735930 27 C 4.972218 8.030497 11.074031 4.902485 6.657877 28 C 6.076777 9.967096 13.534388 7.478989 8.745872 29 C 6.288668 9.391251 12.295568 6.070311 7.804939 30 C 6.760815 10.283000 13.476597 7.271041 8.779428 31 C 8.190625 11.677203 14.741440 8.498599 10.016713 32 H 2.769235 2.321597 6.056536 3.303138 4.109179 33 H 3.306475 3.873905 7.430265 2.592345 2.073600 34 H 3.422987 2.290404 6.337535 3.353696 2.059856 35 H 4.374090 4.941995 6.946106 2.526163 5.194452 36 H 4.778496 3.909658 5.457766 3.101840 5.179752 37 H 3.805952 4.594045 7.069453 3.843607 5.940973 38 H 5.231919 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858012 40 H 6.916774 2.572489 2.607778 5.834776 5.199827 41 H 8.356735 5.187733 2.591753 4.761155 5.447665 42 H 5.871826 3.444849 6.125474 4.887060 2.129260 43 H 2.452044 6.797016 11.099757 6.190832 6.710557 44 H 8.040150 6.362251 7.082367 4.626337 3.132084 45 H 4.433534 8.668755 12.662242 7.058653 7.992131 46 H 4.901232 7.412128 10.154366 3.969118 5.991633 47 H 6.775762 10.824197 14.525661 8.518801 9.656891 48 H 7.110882 9.867813 12.417641 6.219887 8.098908 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670796 12.634122 0.000000 10 C 3.222642 2.980634 4.501284 10.366707 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562866 2.435466 3.608121 10.394832 1.545835 13 C 4.666823 3.413788 4.407100 11.812871 1.534895 14 C 3.026741 5.387653 7.028660 10.100159 2.552841 15 C 1.294509 4.904984 6.494615 8.864854 2.558650 16 C 5.506864 4.293174 4.675521 12.903350 2.568647 17 C 5.500783 3.694418 4.729787 12.216778 2.550087 18 C 1.380419 6.004563 7.746924 6.860199 4.439604 19 C 6.837161 5.211065 5.222610 14.203281 3.858652 20 C 6.833224 4.715173 5.267845 13.572743 3.841501 21 C 6.035771 2.196546 1.321441 12.223734 3.607119 22 C 2.310345 6.499835 7.948097 7.763300 4.817950 23 C 7.385058 5.360195 5.476427 14.483164 4.324182 24 C 2.458987 6.711181 8.584825 5.385873 5.546770 25 C 6.394660 1.319648 1.353654 11.696606 4.131093 26 C 3.742800 7.899328 9.661381 4.826412 6.834960 27 C 2.834353 6.492471 8.547543 4.827817 5.598397 28 C 4.877160 8.749860 10.577820 3.505768 7.930678 29 C 4.217640 7.498849 9.567408 3.506602 6.889058 30 C 5.070201 8.573664 10.537593 2.591244 7.957280 31 C 6.469863 9.704565 11.673124 1.157465 9.278293 32 H 3.325009 4.972103 6.096210 10.932758 2.140262 33 H 2.945191 2.741994 4.156929 9.416518 2.159467 34 H 4.039381 3.306868 3.916439 11.073473 2.190108 35 H 2.798506 5.294893 7.175593 9.317539 2.829826 36 H 4.063078 5.511918 6.989046 11.063082 2.770563 37 H 3.260644 6.391974 7.985926 10.147349 3.500255 38 H 3.785165 1.939526 4.073110 9.695232 1.941837 39 H 5.283147 3.548270 4.969623 11.525025 2.716205 40 H 7.563691 6.044640 5.772692 15.036529 4.718822 41 H 7.581044 5.292642 5.856674 13.993389 4.713444 42 H 6.381434 3.225870 2.149558 12.822519 4.015819 43 H 3.352698 7.361569 8.691937 7.729669 5.837563 44 H 7.104132 2.100440 2.149791 11.865716 4.966004 45 H 4.102066 8.321278 9.927668 5.627697 7.128947 46 H 2.454156 5.734763 7.876302 5.645876 4.812129 47 H 5.842129 9.705172 11.457036 3.487609 8.911055 48 H 4.846323 7.621438 9.751937 3.488861 7.211337 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823992 4.481738 17 C 3.571356 3.638557 1.393810 3.636545 4.924496 18 C 3.676961 4.442294 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843553 5.816900 20 C 4.741257 4.799342 2.435528 4.689846 6.172158 21 C 4.906921 2.534533 3.630154 6.128948 5.435020 22 C 3.915956 4.588351 6.198475 4.752756 2.437039 23 C 5.062660 5.077192 2.789307 5.182702 6.521384 24 C 4.943723 5.557887 7.046799 5.336508 3.586238 25 C 5.647425 3.482279 4.228032 6.576758 6.158361 26 C 6.168893 6.702274 8.340924 6.600404 4.727598 27 C 5.221933 5.789635 7.053484 5.390240 4.121436 28 C 7.359264 7.823414 9.441742 7.676900 5.974098 29 C 6.582507 7.054512 8.321393 6.660288 5.505285 30 C 7.540191 7.980310 9.436513 7.705976 6.302365 31 C 8.919210 9.304556 10.739039 9.017142 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149145 2.583520 34 H 2.762396 1.088455 2.830492 4.234386 3.119111 35 H 2.165341 4.181707 3.547717 1.089622 2.745670 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717113 38 H 3.225799 2.420652 2.734208 3.779306 3.761195 39 H 3.766052 3.875919 2.128356 3.651255 4.959477 40 H 5.136660 5.075878 3.422148 5.617408 6.451574 41 H 5.627215 5.708556 3.420823 5.398482 7.033819 42 H 5.097122 2.872669 3.943437 6.407555 5.614296 43 H 4.949953 5.468408 7.200698 5.791723 3.496113 44 H 6.495969 4.465831 5.024071 7.292691 6.998828 45 H 6.352821 6.887918 8.610013 6.898659 4.855077 46 H 4.569963 5.179290 6.204805 4.639636 3.714094 47 H 8.297604 8.730588 10.426654 8.647375 6.869666 48 H 7.045080 7.476973 8.566706 6.994255 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827458 0.000000 19 C 1.381747 2.781372 7.990715 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761340 4.310916 6.813588 4.518761 4.991489 22 C 6.653448 7.303324 1.365162 8.000744 8.563180 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908481 7.807560 1.474511 9.259000 9.174063 25 C 4.884933 4.335535 7.259151 5.552327 5.060303 26 C 9.119622 9.163918 2.508820 10.482837 10.526055 27 C 8.102183 7.584431 2.482817 9.406186 8.956634 28 C 10.312633 10.156693 3.777598 11.669492 11.532989 29 C 9.421282 8.751572 3.760971 10.708814 10.114366 30 C 10.451521 9.975825 4.268980 11.775846 11.350086 31 C 11.800740 11.197008 5.702742 13.111171 12.562363 32 H 2.730159 3.848702 4.308639 3.954465 4.809364 33 H 4.129681 4.489620 3.621846 5.458313 5.741267 34 H 2.886228 4.123276 4.772268 4.158203 5.112104 35 H 4.556619 3.852619 4.095673 5.578580 5.003830 36 H 3.369196 3.012597 5.347121 4.151966 3.854507 37 H 4.537842 4.636415 4.297596 5.499078 5.579848 38 H 4.018978 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700259 4.808459 7.077977 4.385761 5.369812 43 H 7.572995 8.342654 2.208949 8.908589 9.588879 44 H 5.769258 4.883565 7.970886 6.332163 5.513940 45 H 9.243952 9.555124 2.738252 10.607666 10.889875 46 H 7.337899 6.623300 2.669538 8.598777 7.985545 47 H 11.244591 11.186994 4.651642 12.609337 12.561420 48 H 9.757903 8.831092 4.627893 10.992483 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878580 0.000000 23 C 5.059414 8.842051 0.000000 24 C 7.796830 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603407 7.941562 0.000000 26 C 8.857987 3.024204 11.097964 1.399388 9.079880 27 C 7.926418 3.767811 9.757181 1.398642 7.711949 28 C 9.884277 4.405457 12.201771 2.419770 9.892983 29 C 9.055982 4.948763 10.991062 2.419813 8.649355 30 C 9.976857 5.208547 12.156855 2.794630 9.699892 31 C 11.201744 6.618675 13.431964 4.228409 10.773455 32 H 4.947224 4.215793 4.824628 5.691174 6.037785 33 H 3.195662 3.839063 6.118456 4.637737 3.873897 34 H 2.645965 4.605470 5.097894 6.031633 4.138473 35 H 6.406647 4.861294 5.736626 4.900057 6.528372 36 H 6.159575 5.777532 4.329363 6.398922 6.583053 37 H 7.008456 4.625877 5.935977 5.362752 7.594565 38 H 3.697150 5.684939 5.120543 5.623549 3.160193 39 H 4.698346 7.295135 3.367642 7.440017 4.283002 40 H 5.025329 8.494581 2.159903 9.968121 6.297059 41 H 5.777247 9.439752 2.140102 9.853660 5.528274 42 H 1.080585 6.936315 5.163070 8.177370 3.149564 43 H 7.617145 1.079287 9.813013 2.940813 8.493912 44 H 3.135119 8.509976 6.189968 8.513110 1.080679 45 H 9.031705 2.727612 11.339836 2.159959 9.481541 46 H 7.302329 4.030904 8.852354 2.142500 6.975259 47 H 10.748542 5.065559 13.191732 3.402125 10.819543 48 H 9.362574 5.889198 11.143597 3.402376 8.723578 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141409 8.073278 7.518857 8.387846 33 H 5.731763 4.917625 6.823756 6.153563 7.008318 34 H 7.067692 6.470527 8.280217 7.775356 8.595835 35 H 6.224288 4.701957 7.166608 5.886427 7.024686 36 H 7.680938 6.375551 8.741108 7.614157 8.715068 37 H 6.504504 5.571598 7.605660 6.821234 7.746801 38 H 6.955611 5.255142 7.803158 6.327464 7.532593 39 H 8.826258 7.037810 9.711304 8.112419 9.396695 40 H 11.132480 10.224389 12.368124 11.554374 12.564772 41 H 11.230633 9.507908 12.165848 10.588790 11.876856 42 H 9.167914 8.470865 10.274666 9.656051 10.499806 43 H 2.913647 4.308260 4.247041 5.307080 5.284610 44 H 9.651623 8.133047 10.353578 8.948744 10.033892 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327257 3.265166 0.000000 34 H 9.959622 2.608904 1.777350 0.000000 35 H 8.271470 3.056879 4.254523 4.738788 0.000000 36 H 9.999295 2.498746 4.718843 4.533598 1.773681 37 H 9.061969 2.475384 4.855801 4.874970 1.772259 38 H 8.700249 4.038326 2.603664 3.470056 3.477679 39 H 10.548647 4.311490 4.531880 4.585637 3.549697 40 H 13.927013 4.477940 6.132911 4.635488 6.447301 41 H 13.026653 5.789062 6.596796 6.113124 5.568047 42 H 11.771188 4.910177 3.575961 2.545160 6.840909 43 H 6.623869 5.149573 4.681485 5.390039 5.915651 44 H 11.009813 6.969152 4.770590 5.190582 7.126344 45 H 4.580013 6.836092 5.939898 7.091064 6.682268 46 H 4.595033 5.574946 4.423382 5.960535 3.854229 47 H 2.673218 8.949865 7.714378 9.121520 8.182249 48 H 2.673265 8.047483 6.637790 8.294710 6.107494 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814116 0.000000 39 H 3.163257 4.707229 2.416141 0.000000 40 H 4.955250 6.143331 6.051622 4.946092 0.000000 41 H 4.522488 6.287180 4.770827 2.497655 4.292754 42 H 6.428789 7.184711 4.526899 5.369518 4.672758 43 H 6.811777 5.584843 6.680567 8.355616 9.334172 44 H 7.266025 8.341990 3.683773 4.666420 7.111657 45 H 7.984720 6.706428 7.484885 9.329382 11.167904 46 H 5.552117 4.969929 4.337127 6.019860 9.470251 47 H 9.723139 8.514002 8.835229 10.768346 13.269623 48 H 7.863738 7.240216 6.406052 8.085251 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484359 7.601748 0.000000 44 H 5.792656 4.165204 9.321244 0.000000 45 H 11.664994 9.218070 2.253670 10.135874 0.000000 46 H 8.490707 7.914068 4.778581 7.370125 4.288527 47 H 13.215806 11.090453 4.696739 11.287907 2.452413 48 H 10.533797 10.054193 6.327491 8.902289 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992018290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3222 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000629 -0.000002893 -0.000001989 2 9 0.000000436 -0.000002157 -0.000000370 3 9 -0.000000260 0.000001301 0.000000345 4 8 -0.000000248 0.000001444 0.000000607 5 7 0.000000122 -0.000000846 0.000002853 6 7 -0.000000000 -0.000000345 -0.000001410 7 7 -0.000000133 0.000000449 0.000003722 8 7 -0.000000078 -0.000001040 0.000005146 9 7 -0.000000366 0.000002167 -0.000000656 10 6 -0.000000055 0.000000093 0.000000171 11 6 0.000000142 -0.000000409 -0.000001529 12 6 0.000000174 -0.000001247 0.000001342 13 6 -0.000000063 0.000000404 0.000000312 14 6 -0.000000123 0.000001041 -0.000002591 15 6 0.000000277 -0.000000942 -0.000001685 16 6 0.000000192 -0.000000689 -0.000000109 17 6 -0.000000396 0.000001873 0.000000520 18 6 0.000000350 -0.000001090 -0.000001535 19 6 0.000000022 -0.000000467 -0.000000068 20 6 -0.000000406 0.000002200 0.000000593 21 6 0.000000125 -0.000001670 0.000003798 22 6 0.000000538 -0.000002650 -0.000001989 23 6 -0.000000205 0.000001000 0.000000389 24 6 0.000000109 -0.000000453 -0.000001395 25 6 -0.000000165 0.000000262 0.000004938 26 6 0.000000284 -0.000001250 -0.000001715 27 6 -0.000000157 0.000001070 -0.000000886 28 6 0.000000187 -0.000000566 -0.000001616 29 6 -0.000000275 0.000001745 -0.000000674 30 6 -0.000000110 0.000000904 -0.000000993 31 6 -0.000000364 0.000001627 -0.000000747 32 1 0.000000286 -0.000001264 -0.000001864 33 1 0.000000203 -0.000001349 0.000001335 34 1 0.000000407 -0.000002282 0.000000984 35 1 -0.000000288 0.000001906 -0.000002301 36 1 -0.000000201 0.000001466 -0.000002601 37 1 0.000000010 0.000000652 -0.000003819 38 1 -0.000000353 0.000001481 0.000001696 39 1 -0.000000564 0.000002779 0.000000770 40 1 0.000000281 -0.000001368 -0.000000238 41 1 -0.000000650 0.000003331 0.000000871 42 1 0.000000407 -0.000002800 0.000003486 43 1 0.000000746 -0.000003563 -0.000002135 44 1 -0.000000424 0.000001191 0.000005849 45 1 0.000000527 -0.000002424 -0.000002135 46 1 -0.000000303 0.000001702 -0.000000637 47 1 0.000000278 -0.000001235 -0.000001776 48 1 -0.000000547 0.000002909 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001589 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 0.000000042 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.23D-11 DEPred=-6.95D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00032 0.00307 0.00360 0.00461 0.00676 Eigenvalues --- 0.00848 0.01015 0.01314 0.01550 0.01615 Eigenvalues --- 0.01853 0.01938 0.02058 0.02121 0.02147 Eigenvalues --- 0.02174 0.02185 0.02207 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02274 0.02300 Eigenvalues --- 0.02304 0.02313 0.02321 0.02378 0.02526 Eigenvalues --- 0.02541 0.03003 0.03105 0.03699 0.03919 Eigenvalues --- 0.04964 0.05205 0.05533 0.05611 0.05701 Eigenvalues --- 0.05880 0.06070 0.06433 0.06936 0.07166 Eigenvalues --- 0.07756 0.08370 0.09000 0.09417 0.12596 Eigenvalues --- 0.14903 0.15203 0.15892 0.15986 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16018 0.16031 Eigenvalues --- 0.16108 0.16151 0.16236 0.16665 0.17463 Eigenvalues --- 0.18219 0.19179 0.21290 0.22010 0.22441 Eigenvalues --- 0.22790 0.23154 0.23763 0.24030 0.24382 Eigenvalues --- 0.24591 0.24876 0.24956 0.25005 0.25315 Eigenvalues --- 0.25623 0.25994 0.26292 0.27065 0.27869 Eigenvalues --- 0.28589 0.29624 0.30480 0.31477 0.32369 Eigenvalues --- 0.32766 0.33626 0.34346 0.34598 0.34687 Eigenvalues --- 0.34804 0.34885 0.35057 0.35330 0.35485 Eigenvalues --- 0.35516 0.35580 0.35625 0.35665 0.35689 Eigenvalues --- 0.35719 0.35841 0.36078 0.36156 0.36439 Eigenvalues --- 0.37170 0.41124 0.42612 0.42850 0.43115 Eigenvalues --- 0.43345 0.44825 0.45285 0.46483 0.46821 Eigenvalues --- 0.47163 0.47249 0.47976 0.48141 0.48195 Eigenvalues --- 0.49010 0.49524 0.50837 0.51863 0.53054 Eigenvalues --- 0.54192 0.55203 0.56083 0.59191 0.61769 Eigenvalues --- 0.64223 0.69170 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.03593707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.20344373D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66205 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92420 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92012 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000052 0.000004 NO Predicted change in Energy=-1.530682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748020 -1.742056 2.564982 2 9 0 -3.544105 -1.096298 1.742069 3 9 0 -7.012049 -1.095475 -1.396329 4 8 0 -0.865221 0.259270 -1.277693 5 7 0 -2.115887 2.041389 0.698009 6 7 0 1.541446 -1.027587 0.241468 7 7 0 -1.825202 2.732976 -0.428549 8 7 0 -3.466618 3.760613 0.715309 9 7 0 8.631461 0.989057 -1.646338 10 6 0 -1.554561 -0.222004 -0.147382 11 6 0 -0.891106 -1.573615 0.259115 12 6 0 -1.418876 0.803663 1.001184 13 6 0 -3.034119 -0.459186 -0.479890 14 6 0 -0.807395 -2.533724 -0.931406 15 6 0 0.474808 -1.398850 0.874082 16 6 0 -3.958747 -0.882443 0.470405 17 6 0 -3.520384 -0.262425 -1.771221 18 6 0 2.647334 -0.984030 1.066496 19 6 0 -5.295152 -1.103962 0.198054 20 6 0 -4.854899 -0.471523 -2.097419 21 6 0 -3.096875 2.668736 1.361296 22 6 0 2.403794 -1.338290 2.362203 23 6 0 -5.719116 -0.888652 -1.101643 24 6 0 3.943468 -0.568811 0.499211 25 6 0 -2.662911 3.751174 -0.373885 26 6 0 5.124110 -0.627988 1.248124 27 6 0 4.002208 -0.102711 -0.818173 28 6 0 6.330507 -0.227951 0.702047 29 6 0 5.204150 0.298965 -1.375126 30 6 0 6.375558 0.238886 -0.615470 31 6 0 7.623708 0.653814 -1.186154 32 1 0 -1.536245 -2.013673 1.023218 33 1 0 -0.361606 1.030423 1.145516 34 1 0 -1.833024 0.414652 1.929563 35 1 0 -0.149577 -2.126552 -1.698715 36 1 0 -1.795149 -2.698595 -1.365838 37 1 0 -0.410391 -3.497914 -0.606815 38 1 0 -1.056841 1.213266 -1.356932 39 1 0 -2.821371 0.056154 -2.533925 40 1 0 -5.975933 -1.431723 0.973038 41 1 0 -5.224395 -0.316816 -3.103714 42 1 0 -3.499271 2.303495 2.295288 43 1 0 3.089974 -1.379062 3.194282 44 1 0 -2.689080 4.508817 -1.144053 45 1 0 5.108185 -0.996005 2.267362 46 1 0 3.089236 -0.058853 -1.398297 47 1 0 7.239689 -0.278187 1.289730 48 1 0 5.240048 0.660431 -2.396304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417752 0.000000 3 F 8.736632 4.677198 0.000000 4 O 4.623203 4.258280 6.295467 0.000000 5 N 5.099216 3.602075 6.180499 2.939985 0.000000 6 N 2.557090 5.302768 8.709149 3.123444 4.796157 7 N 5.967295 4.725415 6.518974 2.786006 1.353485 8 N 7.173830 4.964859 6.372652 4.795699 2.186437 9 N 9.345740 12.809154 15.783764 9.531814 11.050288 10 C 3.869026 2.879704 5.666304 1.408694 2.480467 11 C 2.834101 3.076587 6.358857 2.392053 3.842001 12 C 3.690744 2.945396 6.374824 2.407525 1.452482 13 C 5.022109 2.367087 4.131423 2.420079 2.912639 14 C 3.907785 4.086961 6.386114 2.814973 5.029791 15 C 1.746877 4.122693 7.829421 3.029055 4.310213 16 C 5.223011 1.354544 3.585071 3.732193 3.463630 17 C 6.261888 3.610971 3.609189 2.750568 3.657494 18 C 2.535244 6.229199 9.969033 4.402165 5.654840 19 C 6.521460 2.334567 2.343047 4.864208 4.500101 20 C 7.398983 4.104899 2.352475 4.138060 4.650950 21 C 5.973873 3.810575 6.091172 4.213083 1.340094 22 C 1.716315 5.985034 10.141185 5.146601 5.883816 23 C 7.483067 3.586152 1.342122 4.990893 4.980678 24 C 3.981809 7.608331 11.130760 5.192938 6.600640 25 C 7.102602 5.362065 6.591692 4.030130 2.090826 26 C 4.703767 8.694898 12.429724 6.560417 7.736004 27 C 4.972216 8.030498 11.074011 4.902454 6.657857 28 C 6.076776 9.967128 13.534386 7.478989 8.745942 29 C 6.288666 9.391253 12.295546 6.070283 7.804926 30 C 6.760813 10.283016 13.476584 7.271028 8.779458 31 C 8.190623 11.677219 14.741424 8.498586 10.016743 32 H 2.769238 2.321600 6.056545 3.303141 4.109169 33 H 3.306478 3.873902 7.430263 2.592344 2.073599 34 H 3.423001 2.290398 6.337535 3.353696 2.059856 35 H 4.374086 4.941987 6.946084 2.526173 5.194457 36 H 4.778496 3.909640 5.457745 3.101854 5.179747 37 H 3.805950 4.594037 7.069437 3.843615 5.940972 38 H 5.231908 4.596126 6.387201 0.976271 2.455635 39 H 6.478655 4.487160 4.492455 2.333644 3.858012 40 H 6.916801 2.572490 2.607777 5.834777 5.199818 41 H 8.356744 5.187733 2.591752 4.761158 5.447664 42 H 5.871856 3.444800 6.125410 4.887051 2.129261 43 H 2.452046 6.797050 11.099775 6.190821 6.710578 44 H 8.040150 6.362238 7.082358 4.626335 3.132083 45 H 4.433532 8.668801 12.662251 7.058662 7.992236 46 H 4.901230 7.412112 10.154337 3.969066 5.991563 47 H 6.775762 10.824238 14.525665 8.518808 9.656985 48 H 7.110880 9.867804 12.417610 6.219850 8.098863 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944933 2.249155 0.000000 9 N 7.609139 10.670804 12.634177 0.000000 10 C 3.222643 2.980638 4.501270 10.366706 0.000000 11 C 2.493144 4.460061 5.940991 10.043771 1.559572 12 C 3.562885 2.435464 3.608119 10.394856 1.545835 13 C 4.666822 3.413797 4.407070 11.812864 1.534896 14 C 3.026737 5.387664 7.028643 10.100154 2.552842 15 C 1.294509 4.904984 6.494621 8.864853 2.558651 16 C 5.506869 4.293180 4.675483 12.903351 2.568648 17 C 5.500774 3.694433 4.729752 12.216757 2.550088 18 C 1.380419 6.004570 7.746959 6.860198 4.439607 19 C 6.837162 5.211073 5.222565 14.203277 3.858652 20 C 6.833216 4.715189 5.267803 13.572719 3.841502 21 C 6.035796 2.196548 1.321441 12.223790 3.607106 22 C 2.310345 6.499839 7.948133 7.763297 4.817955 23 C 7.385054 5.360207 5.476380 14.483148 4.324183 24 C 2.458987 6.711191 8.584870 5.385872 5.546773 25 C 6.394672 1.319648 1.353653 11.696635 4.131087 26 C 3.742795 7.899382 9.661486 4.826413 6.834977 27 C 2.834358 6.492428 8.547526 4.827816 5.598382 28 C 4.877157 8.749910 10.577925 3.505769 7.930692 29 C 4.217644 7.498813 9.567400 3.506600 6.889045 30 C 5.070201 8.573674 10.537645 2.591244 7.957281 31 C 6.469863 9.704575 11.673178 1.157465 9.278294 32 H 3.325008 4.972102 6.096190 10.932757 2.140262 33 H 2.945219 2.741984 4.156936 9.416551 2.159467 34 H 4.039402 3.306868 3.916439 11.073503 2.190108 35 H 2.798498 5.294907 7.175582 9.317532 2.829826 36 H 4.063073 5.511930 6.989016 11.063077 2.770563 37 H 3.260639 6.391983 7.985909 10.147346 3.500256 38 H 3.785156 1.939533 4.073105 9.695217 1.941838 39 H 5.283131 3.548286 4.969596 11.524994 2.716204 40 H 7.563697 6.044645 5.772646 15.036532 4.718823 41 H 7.581032 5.292660 5.856633 13.993356 4.713446 42 H 6.381466 3.225872 2.149557 12.822590 4.015803 43 H 3.352698 7.361570 8.691977 7.729663 5.837569 44 H 7.104139 2.100439 2.149791 11.865735 4.966000 45 H 4.102056 8.321363 9.927816 5.627699 7.128973 46 H 2.454166 5.734668 7.876222 5.645875 4.812096 47 H 5.842125 9.705247 11.457176 3.487611 8.911077 48 H 4.846329 7.621368 9.751886 3.488858 7.211314 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525982 2.529303 0.000000 14 C 1.531717 3.904736 3.076666 0.000000 15 C 1.508127 2.907448 3.876696 2.488327 0.000000 16 C 3.151632 3.094451 1.391814 3.823981 4.481745 17 C 3.571357 3.638558 1.393810 3.636537 4.924495 18 C 3.676960 4.442317 5.911487 4.281158 2.220128 19 C 4.429438 4.394265 2.446961 4.843539 5.816907 20 C 4.741257 4.799343 2.435528 4.689835 6.172158 21 C 4.906909 2.534533 3.630124 6.128931 5.435029 22 C 3.915958 4.588371 6.198485 4.752753 2.437039 23 C 5.062660 5.077192 2.789307 5.182688 6.521387 24 C 4.943722 5.557914 7.046799 5.336501 3.586238 25 C 5.647420 3.482277 4.228021 6.576755 6.158363 26 C 6.168888 6.702333 8.340936 6.600373 4.727594 27 C 5.221938 5.789622 7.053467 5.390262 4.121439 28 C 7.359259 7.823469 9.441751 7.676874 5.974096 29 C 6.582511 7.054506 8.321377 6.660307 5.505288 30 C 7.540190 7.980336 9.436509 7.705971 6.302365 31 C 8.919210 9.304581 10.739034 9.017139 7.717822 32 H 1.092570 2.819866 2.630474 2.149938 2.108218 33 H 2.801266 1.090904 3.464564 4.149154 2.583531 34 H 2.762393 1.088455 2.830492 4.234381 3.119121 35 H 2.165341 4.181713 3.547706 1.089622 2.745668 36 H 2.173326 4.243840 2.708302 1.091592 3.443731 37 H 2.164219 4.701730 4.016705 1.092077 2.717113 38 H 3.225800 2.420652 2.734213 3.779316 3.761186 39 H 3.766051 3.875920 2.128355 3.651251 4.959470 40 H 5.136661 5.075875 3.422149 5.617393 6.451583 41 H 5.627216 5.708558 3.420824 5.398472 7.033817 42 H 5.097108 2.872672 3.943398 6.407530 5.614310 43 H 4.949955 5.468428 7.200710 5.791721 3.496114 44 H 6.495966 4.465829 5.024064 7.292691 6.998827 45 H 6.352809 6.888000 8.610033 6.898607 4.855069 46 H 4.569972 5.179240 6.204773 4.639688 3.714100 47 H 8.297598 8.730660 10.426670 8.647338 6.869663 48 H 7.045088 7.476945 8.566680 6.994291 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633699 6.827452 0.000000 19 C 1.381746 2.781373 7.990723 0.000000 20 C 2.750576 1.389625 8.158218 2.421363 0.000000 21 C 3.761301 4.310885 6.813629 4.518717 4.991452 22 C 6.653468 7.303326 1.365163 8.000764 8.563186 23 C 2.360143 2.382209 8.643345 1.383950 1.382909 24 C 7.908490 7.807549 1.474511 9.259006 9.174052 25 C 4.884918 4.335526 7.259170 5.552310 5.060292 26 C 9.119643 9.163916 2.508819 10.482853 10.526052 27 C 8.102174 7.584405 2.482818 9.406175 8.956609 28 C 10.312652 10.156688 3.777597 11.669505 11.532982 29 C 9.421274 8.751545 3.760971 10.708802 10.114338 30 C 10.451525 9.975808 4.268980 11.775846 11.350068 31 C 11.800744 11.196990 5.702742 13.111169 12.562342 32 H 2.730165 3.848711 4.308639 3.954472 4.809373 33 H 4.129680 4.489620 3.621876 5.458311 5.741268 34 H 2.886226 4.123278 4.772296 4.158202 5.112106 35 H 4.556607 3.852605 4.095663 5.578563 5.003812 36 H 3.369177 3.012590 5.347115 4.151943 3.854495 37 H 4.537832 4.636409 4.297589 5.499064 5.579838 38 H 4.018982 2.901438 4.941865 5.074525 4.220436 39 H 3.346728 1.082510 6.629611 3.863828 2.145744 40 H 2.150206 3.863669 8.635387 1.082354 3.406818 41 H 3.833553 2.163828 8.933082 3.395038 1.083093 42 H 3.700205 4.808418 7.078029 4.385697 5.369761 43 H 7.573019 8.342658 2.208949 8.908614 9.588886 44 H 5.769248 4.883560 7.970898 6.332152 5.513934 45 H 9.243982 9.555129 2.738249 10.607691 10.889878 46 H 7.337876 6.623262 2.669538 8.598753 7.985509 47 H 11.244617 11.186995 4.651642 12.609358 12.561418 48 H 9.757885 8.831056 4.627893 10.992461 10.162608 21 22 23 24 25 21 C 0.000000 22 C 6.878621 0.000000 23 C 5.059371 8.842063 0.000000 24 C 7.796880 2.536421 9.799519 0.000000 25 C 2.090657 7.685071 5.603393 7.941587 0.000000 26 C 8.858091 3.024205 11.097969 1.399388 9.079959 27 C 7.926410 3.767807 9.757162 1.398642 7.711914 28 C 9.884378 4.405456 12.201773 2.419769 9.893060 29 C 9.055983 4.948760 10.991041 2.419812 8.649328 30 C 9.976911 5.208543 12.156844 2.794629 9.699920 31 C 11.201799 6.618671 13.431951 4.228408 10.773483 32 H 4.947203 4.215796 4.824637 5.691175 6.037776 33 H 3.195672 3.839084 6.118455 4.637772 3.873895 34 H 2.645966 4.605498 5.097894 6.031664 4.138473 35 H 6.406638 4.861288 5.736607 4.900046 6.528374 36 H 6.159544 5.777529 4.329343 6.398915 6.583046 37 H 7.008439 4.625871 5.935963 5.362745 7.594562 38 H 3.697146 5.684928 5.120551 5.623537 3.160192 39 H 4.698322 7.295128 3.367642 7.439996 4.282996 40 H 5.025285 8.494607 2.159903 9.968132 6.297042 41 H 5.777212 9.439753 2.140101 9.853644 5.528265 42 H 1.080585 6.936371 5.163009 8.177432 3.149564 43 H 7.617191 1.079287 9.813030 2.940811 8.493928 44 H 3.135119 8.509986 6.189959 8.513127 1.080679 45 H 9.031848 2.727614 11.339849 2.159958 9.481656 46 H 7.302264 4.030899 8.852325 2.142500 6.975165 47 H 10.748675 5.065560 13.191739 3.402125 10.819651 48 H 9.362538 5.889194 11.143567 3.402376 8.723510 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384270 2.420944 0.000000 30 C 2.406361 2.406360 1.398506 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141414 8.073274 7.518862 8.387846 33 H 5.731835 4.917615 6.823823 6.153561 7.008351 34 H 7.067756 6.470522 8.280276 7.775357 8.595866 35 H 6.224254 4.701979 7.166578 5.886445 7.024679 36 H 7.680909 6.375570 8.741082 7.614174 8.715062 37 H 6.504459 5.571634 7.605622 6.821266 7.746797 38 H 6.955623 5.255096 7.803168 6.327424 7.532579 39 H 8.826246 7.037775 9.711288 8.112384 9.396668 40 H 11.132503 10.224383 12.368144 11.554368 12.564777 41 H 11.230623 9.507878 12.165833 10.588757 11.876830 42 H 9.168033 8.470870 10.274783 9.656066 10.499875 43 H 2.913650 4.308253 4.247040 5.307072 5.284603 44 H 9.651695 8.133002 10.353648 8.948706 10.033912 45 H 1.083760 3.397306 2.129363 3.867024 3.382589 46 H 3.386469 1.082582 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402643 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327290 3.265158 0.000000 34 H 9.959652 2.608890 1.777350 0.000000 35 H 8.271464 3.056879 4.254538 4.738788 0.000000 36 H 9.999290 2.498747 4.718847 4.533587 1.773682 37 H 9.061966 2.475384 4.855809 4.874964 1.772259 38 H 8.700235 4.038327 2.603657 3.470057 3.477690 39 H 10.548619 4.311496 4.531879 4.585638 3.549685 40 H 13.927018 4.477947 6.132909 4.635487 6.447284 41 H 13.026624 5.789072 6.596797 6.113127 5.568029 42 H 11.771259 4.910150 3.575979 2.545164 6.840893 43 H 6.623863 5.149578 4.681503 5.390068 5.915645 44 H 11.009833 6.969145 4.770585 5.190581 7.126348 45 H 4.580014 6.836080 5.939997 7.091152 6.682212 46 H 4.595034 5.574956 4.423327 5.960496 3.854289 47 H 2.673218 8.949859 7.714464 9.121597 8.182207 48 H 2.673265 8.047491 6.637764 8.294690 6.107533 36 37 38 39 40 36 H 0.000000 37 H 1.769909 0.000000 38 H 3.980934 4.814124 0.000000 39 H 3.163258 4.707225 2.416151 0.000000 40 H 4.955225 6.143316 6.051627 4.946092 0.000000 41 H 4.522479 6.287171 4.770839 2.497657 4.292754 42 H 6.428746 7.184686 4.526894 5.369486 4.672693 43 H 6.811776 5.584839 6.680554 8.355609 9.334204 44 H 7.266023 8.341989 3.683772 4.666418 7.111645 45 H 7.984671 6.706350 7.484914 9.329376 11.167936 46 H 5.552163 4.970008 4.337045 6.019814 9.470232 47 H 9.723102 8.513945 8.835252 10.768336 13.269650 48 H 7.863772 7.240274 6.405992 8.085207 11.896546 41 42 43 44 45 41 H 0.000000 42 H 6.244302 0.000000 43 H 10.484363 7.601813 0.000000 44 H 5.792653 4.165204 9.321252 0.000000 45 H 11.664989 9.218230 2.253683 10.135983 0.000000 46 H 8.490669 7.914018 4.778571 7.370020 4.288527 47 H 13.215795 11.090603 4.696742 11.288010 2.452415 48 H 10.533756 10.054172 6.327480 8.902206 4.950853 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.477777 4.297257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992113974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 0.000003 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1450 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2135 1077. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000859 -0.000002878 -0.000001641 2 9 0.000000369 -0.000002251 -0.000000269 3 9 -0.000000558 0.000001273 0.000000235 4 8 -0.000000476 0.000001345 0.000000799 5 7 0.000000429 -0.000000775 0.000002626 6 7 -0.000000246 0.000000091 -0.000001454 7 7 -0.000001110 0.000000226 0.000004406 8 7 -0.000000236 -0.000000412 0.000005242 9 7 -0.000000325 0.000002240 -0.000000500 10 6 -0.000000254 -0.000000190 0.000000222 11 6 0.000000047 -0.000000048 -0.000001811 12 6 0.000000347 -0.000001380 0.000001445 13 6 -0.000000010 0.000000318 0.000000713 14 6 -0.000000160 0.000001336 -0.000002225 15 6 0.000000269 -0.000001272 -0.000002156 16 6 0.000000663 -0.000000425 -0.000000729 17 6 -0.000000112 0.000001819 0.000000854 18 6 0.000001027 -0.000001263 -0.000001243 19 6 -0.000000380 -0.000000493 -0.000000360 20 6 -0.000000281 0.000002275 0.000000367 21 6 0.000000487 -0.000001962 0.000003480 22 6 0.000000194 -0.000002630 -0.000002379 23 6 0.000000069 0.000000919 0.000001049 24 6 -0.000000173 -0.000000485 -0.000001539 25 6 0.000000272 0.000000323 0.000004373 26 6 -0.000000044 -0.000001272 -0.000001846 27 6 -0.000000097 0.000000845 -0.000000231 28 6 0.000000358 -0.000000323 -0.000002089 29 6 -0.000000143 0.000001810 -0.000000891 30 6 -0.000000126 0.000000831 -0.000000430 31 6 -0.000000330 0.000001546 -0.000001133 32 1 0.000000221 -0.000001310 -0.000001899 33 1 0.000000250 -0.000001394 0.000001426 34 1 0.000000489 -0.000002226 0.000000970 35 1 -0.000000226 0.000001836 -0.000002416 36 1 -0.000000238 0.000001428 -0.000002644 37 1 0.000000133 0.000000580 -0.000003890 38 1 -0.000000426 0.000001337 0.000001756 39 1 -0.000000675 0.000002804 0.000000605 40 1 0.000000328 -0.000001334 -0.000000234 41 1 -0.000000582 0.000003348 0.000000878 42 1 0.000000465 -0.000002926 0.000003521 43 1 0.000000605 -0.000003543 -0.000002090 44 1 -0.000000529 0.000001299 0.000005923 45 1 0.000000556 -0.000002404 -0.000002081 46 1 -0.000000393 0.000001704 -0.000000748 47 1 0.000000201 -0.000001213 -0.000001797 48 1 -0.000000509 0.000002875 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000154 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 72 145 DE= 9.23D-11 DEPred=-1.53D-11 R=-6.03D+00 Trust test=-6.03D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00310 0.00359 0.00479 0.00646 Eigenvalues --- 0.00826 0.01017 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01935 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02185 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02302 Eigenvalues --- 0.02304 0.02313 0.02325 0.02374 0.02526 Eigenvalues --- 0.02541 0.03002 0.03206 0.03663 0.03919 Eigenvalues --- 0.04949 0.05187 0.05533 0.05610 0.05702 Eigenvalues --- 0.05907 0.06080 0.06390 0.06859 0.07169 Eigenvalues --- 0.07766 0.08371 0.09017 0.09420 0.12594 Eigenvalues --- 0.14916 0.15223 0.15944 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16338 0.16666 0.17552 Eigenvalues --- 0.18188 0.19211 0.21547 0.22020 0.22449 Eigenvalues --- 0.22789 0.23169 0.23766 0.24038 0.24396 Eigenvalues --- 0.24588 0.24859 0.24947 0.25006 0.25289 Eigenvalues --- 0.25647 0.25999 0.26283 0.27102 0.27925 Eigenvalues --- 0.28666 0.29624 0.30523 0.31489 0.32368 Eigenvalues --- 0.32784 0.33810 0.34377 0.34603 0.34687 Eigenvalues --- 0.34804 0.34886 0.35074 0.35330 0.35505 Eigenvalues --- 0.35517 0.35586 0.35625 0.35669 0.35695 Eigenvalues --- 0.35720 0.35850 0.36115 0.36181 0.36577 Eigenvalues --- 0.37393 0.41097 0.42554 0.42850 0.43105 Eigenvalues --- 0.43348 0.44867 0.45622 0.46529 0.46841 Eigenvalues --- 0.47205 0.47376 0.48034 0.48167 0.48259 Eigenvalues --- 0.49009 0.49569 0.50948 0.51984 0.53063 Eigenvalues --- 0.54176 0.55347 0.56144 0.61249 0.62538 Eigenvalues --- 0.64171 0.70334 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.70524226D-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= 2.22443023D-03 Quartic linear search produced a step of -0.93478. Iteration 1 RMS(Cart)= 0.00005679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66205 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 -0.00000 0.00000 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2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12260 -0.00000 -0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 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0.00000 0.00000 -0.00015 D10 -0.97967 0.00000 0.00002 -0.00000 0.00001 -0.97966 D11 1.10997 0.00000 0.00002 -0.00000 0.00001 1.10998 D12 -3.11385 -0.00000 0.00002 -0.00001 0.00001 -3.11383 D13 2.12966 0.00000 0.00003 -0.00001 0.00002 2.12968 D14 -2.06389 0.00000 0.00003 -0.00001 0.00002 -2.06387 D15 -0.00452 -0.00000 0.00003 -0.00001 0.00002 -0.00450 D16 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11644 -0.00000 -0.00001 0.00001 -0.00001 -3.11645 D19 0.03063 -0.00000 -0.00002 0.00001 -0.00001 0.03062 D20 -0.00667 0.00000 0.00000 -0.00000 0.00000 -0.00667 D21 -3.11997 -0.00000 -0.00001 0.00000 -0.00001 -3.11997 D22 0.00316 -0.00000 -0.00000 0.00000 -0.00000 0.00316 D23 -3.13382 0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D24 0.00461 -0.00000 -0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 0.00000 -0.00000 0.00000 0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 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0.00000 -0.00000 -0.95383 D46 -3.03989 0.00000 -0.00000 0.00000 -0.00000 -3.03989 D47 1.14137 0.00000 -0.00000 0.00000 -0.00000 1.14137 D48 -3.09425 -0.00000 -0.00000 -0.00000 -0.00000 -3.09425 D49 0.05214 -0.00000 -0.00000 0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 -0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 0.00000 -0.00000 0.00000 -0.00000 -2.00616 D52 -0.98712 -0.00000 -0.00000 -0.00000 -0.00000 -0.98713 D53 2.15927 -0.00000 -0.00000 -0.00000 -0.00000 2.15926 D54 1.12535 -0.00000 -0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 -0.00000 -0.00000 -0.00001 -0.97770 D56 -3.06678 -0.00000 -0.00000 -0.00000 -0.00001 -3.06679 D57 -1.07383 0.00000 -0.00000 -0.00000 -0.00001 -1.07384 D58 3.10632 0.00000 -0.00000 -0.00000 -0.00001 3.10631 D59 1.01723 0.00000 -0.00000 -0.00000 -0.00001 1.01722 D60 -3.11874 0.00000 -0.00000 -0.00000 -0.00000 -3.11874 D61 1.06141 -0.00000 -0.00000 -0.00000 -0.00001 1.06140 D62 -1.02768 -0.00000 -0.00000 -0.00000 -0.00001 -1.02769 D63 1.94440 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0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.987562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742064 2.564965 2 9 0 -3.544097 -1.096325 1.742060 3 9 0 -7.012057 -1.095469 -1.396321 4 8 0 -0.865231 0.259282 -1.277698 5 7 0 -2.115885 2.041384 0.698023 6 7 0 1.541447 -1.027588 0.241456 7 7 0 -1.825218 2.732974 -0.428536 8 7 0 -3.466600 3.760622 0.715361 9 7 0 8.631475 0.989034 -1.646329 10 6 0 -1.554565 -0.222003 -0.147388 11 6 0 -0.891106 -1.573617 0.259090 12 6 0 -1.418874 0.803654 1.001185 13 6 0 -3.034122 -0.459184 -0.479892 14 6 0 -0.807390 -2.533709 -0.931443 15 6 0 0.474806 -1.398855 0.874062 16 6 0 -3.958745 -0.882454 0.470401 17 6 0 -3.520394 -0.262408 -1.771219 18 6 0 2.647331 -0.984029 1.066490 19 6 0 -5.295152 -1.103973 0.198055 20 6 0 -4.854910 -0.471506 -2.097413 21 6 0 -3.096853 2.668737 1.361334 22 6 0 2.403784 -1.338293 2.362194 23 6 0 -5.719122 -0.888648 -1.101637 24 6 0 3.943468 -0.568811 0.499211 25 6 0 -2.662915 3.751180 -0.373850 26 6 0 5.124090 -0.627887 1.248162 27 6 0 4.002231 -0.102812 -0.818208 28 6 0 6.330490 -0.227857 0.702086 29 6 0 5.204176 0.298857 -1.375160 30 6 0 6.375565 0.238875 -0.615466 31 6 0 7.623718 0.653796 -1.186149 32 1 0 -1.536244 -2.013689 1.023187 33 1 0 -0.361603 1.030412 1.145514 34 1 0 -1.833018 0.414639 1.929564 35 1 0 -0.149578 -2.126524 -1.698749 36 1 0 -1.795145 -2.698582 -1.365874 37 1 0 -0.410379 -3.497901 -0.606866 38 1 0 -1.056862 1.213277 -1.356933 39 1 0 -2.821388 0.056181 -2.533923 40 1 0 -5.975927 -1.431744 0.973039 41 1 0 -5.224411 -0.316786 -3.103704 42 1 0 -3.499233 2.303493 2.295332 43 1 0 3.089958 -1.379073 3.194277 44 1 0 -2.689094 4.508829 -1.144012 45 1 0 5.108149 -0.995816 2.267431 46 1 0 3.089274 -0.059028 -1.398362 47 1 0 7.239656 -0.278014 1.289800 48 1 0 5.240090 0.660242 -2.396366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623201 4.258278 6.295466 0.000000 5 N 5.099200 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302763 8.709153 3.123453 4.796157 7 N 5.967287 4.725417 6.518963 2.786002 1.353484 8 N 7.173808 4.964882 6.372683 4.795705 2.186438 9 N 9.345743 12.809155 15.783781 9.531833 11.050302 10 C 3.869017 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076584 6.358857 2.392051 3.842002 12 C 3.690728 2.945401 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912642 14 C 3.907792 4.086962 6.386120 2.814967 5.029791 15 C 1.746878 4.122685 7.829419 3.029058 4.310211 16 C 5.222994 1.354544 3.585072 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657494 18 C 2.535245 6.229188 9.969034 4.402173 5.654832 19 C 6.521443 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650950 21 C 5.973848 3.810600 6.091201 4.213087 1.340094 22 C 1.716314 5.985014 10.141176 5.146602 5.883799 23 C 7.483053 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608322 11.130765 5.192949 6.600636 25 C 7.102589 5.362076 6.591699 4.030132 2.090827 26 C 4.703768 8.694874 12.429722 6.560412 7.735949 27 C 4.972218 8.030510 11.074029 4.902492 6.657918 28 C 6.076778 9.967109 13.534387 7.478988 8.745898 29 C 6.288668 9.391265 12.295565 6.070318 7.804984 30 C 6.760816 10.283014 13.476595 7.271044 8.779466 31 C 8.190626 11.677218 14.741438 8.498604 10.016754 32 H 2.769237 2.321596 6.056540 3.303139 4.109176 33 H 3.306464 3.873906 7.430265 2.592342 2.073600 34 H 3.422981 2.290406 6.337538 3.353696 2.059856 35 H 4.374097 4.941987 6.946089 2.526166 5.194453 36 H 4.778499 3.909644 5.457753 3.101851 5.179752 37 H 3.805961 4.594041 7.069446 3.843609 5.940973 38 H 5.231909 4.596124 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333646 3.858010 40 H 6.916780 2.572489 2.607779 5.834775 5.199825 41 H 8.356735 5.187732 2.591753 4.761155 5.447663 42 H 5.871822 3.444834 6.125453 4.887055 2.129260 43 H 2.452043 6.797026 11.099762 6.190823 6.710560 44 H 8.040140 6.362248 7.082360 4.626337 3.132084 45 H 4.433534 8.668765 12.662243 7.058646 7.992140 46 H 4.901232 7.412142 10.154363 3.969130 5.991681 47 H 6.775763 10.824209 14.525660 8.518798 9.656913 48 H 7.110883 9.867828 12.417637 6.219898 8.098961 6 7 8 9 10 6 N 0.000000 7 N 5.091674 0.000000 8 N 6.944931 2.249154 0.000000 9 N 7.609139 10.670838 12.634188 0.000000 10 C 3.222647 2.980635 4.501280 10.366718 0.000000 11 C 2.493145 4.460059 5.940999 10.043771 1.559572 12 C 3.562883 2.435465 3.608121 10.394865 1.545835 13 C 4.666825 3.413789 4.407088 11.812877 1.534895 14 C 3.026736 5.387657 7.028653 10.100147 2.552841 15 C 1.294508 4.904986 6.494619 8.864854 2.558650 16 C 5.506868 4.293175 4.675508 12.903359 2.568646 17 C 5.500781 3.694419 4.729772 12.216776 2.550087 18 C 1.380420 6.004574 7.746945 6.860199 4.439607 19 C 6.837163 5.211067 5.222594 14.203287 3.858651 20 C 6.833221 4.715175 5.267828 13.572739 3.841500 21 C 6.035791 2.196546 1.321441 12.223793 3.607114 22 C 2.310345 6.499834 7.948107 7.763301 4.817949 23 C 7.385057 5.360197 5.476409 14.483163 4.324182 24 C 2.458987 6.711202 8.584860 5.385873 5.546776 25 C 6.394676 1.319648 1.353654 11.696662 4.131091 26 C 3.742800 7.899341 9.661410 4.826413 6.834964 27 C 2.834353 6.492510 8.547596 4.827817 5.598409 28 C 4.877160 8.749881 10.577860 3.505768 7.930683 29 C 4.217640 7.498893 9.567468 3.506602 6.889070 30 C 5.070201 8.573699 10.537647 2.591244 7.957290 31 C 6.469863 9.704604 11.673185 1.157465 9.278303 32 H 3.325008 4.972103 6.096203 10.932756 2.140262 33 H 2.945214 2.741992 4.156932 9.416557 2.159467 34 H 4.039398 3.306868 3.916438 11.073506 2.190109 35 H 2.798503 5.294897 7.175587 9.317529 2.829825 36 H 4.063075 5.511925 6.989036 11.063072 2.770565 37 H 3.260632 6.391977 7.985921 10.147324 3.500255 38 H 3.785172 1.939529 4.073108 9.695251 1.941838 39 H 5.283144 3.548272 4.969611 11.525021 2.716206 40 H 7.563694 6.044640 5.772676 15.036537 4.718821 41 H 7.581039 5.292643 5.856656 13.993380 4.713444 42 H 6.381454 3.225870 2.149558 12.822580 4.015812 43 H 3.352698 7.361566 8.691947 7.729671 5.837562 44 H 7.104147 2.100440 2.149791 11.865773 4.966003 45 H 4.102067 8.321280 9.927686 5.627697 7.128948 46 H 2.454155 5.734812 7.876360 5.645876 4.812145 47 H 5.842130 9.705188 11.457072 3.487609 8.911059 48 H 4.846322 7.621493 9.752008 3.488861 7.211352 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907445 3.876693 2.488327 0.000000 16 C 3.151630 3.094453 1.391813 3.823983 4.481740 17 C 3.571356 3.638557 1.393810 3.636540 4.924495 18 C 3.676961 4.442308 5.911486 4.281162 2.220129 19 C 4.429437 4.394267 2.446961 4.843543 5.816902 20 C 4.741255 4.799342 2.435528 4.689839 6.172156 21 C 4.906917 2.534533 3.630143 6.128941 5.435025 22 C 3.915956 4.588354 6.198476 4.752757 2.437039 23 C 5.062658 5.077193 2.789307 5.182693 6.521384 24 C 4.943722 5.557909 7.046802 5.336501 3.586237 25 C 5.647423 3.482279 4.228026 6.576756 6.158364 26 C 6.168893 6.702290 8.340927 6.600401 4.727598 27 C 5.221932 5.789667 7.053490 5.390226 4.121435 28 C 7.359264 7.823434 9.441745 7.676895 5.974098 29 C 6.582506 7.054546 8.321399 6.660274 5.505285 30 C 7.540191 7.980339 9.436518 7.705966 6.302365 31 C 8.919210 9.304588 10.739044 9.017131 7.717822 32 H 1.092570 2.819872 2.630470 2.149936 2.108217 33 H 2.801266 1.090904 3.464563 4.149149 2.583526 34 H 2.762398 1.088455 2.830494 4.234386 3.119118 35 H 2.165341 4.181710 3.547707 1.089622 2.745672 36 H 2.173325 4.243844 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225800 2.420653 2.734206 3.779310 3.761193 39 H 3.766053 3.875920 2.128357 3.651255 4.959475 40 H 5.136658 5.075877 3.422148 5.617397 6.451576 41 H 5.627214 5.708556 3.420823 5.398475 7.033816 42 H 5.097116 2.872668 3.943422 6.407544 5.614301 43 H 4.949953 5.468411 7.200699 5.791724 3.496113 44 H 6.495969 4.465832 5.024067 7.292691 6.998830 45 H 6.352822 6.887925 8.610014 6.898661 4.855079 46 H 4.569962 5.179329 6.204812 4.639618 3.714093 47 H 8.297604 8.730604 10.426656 8.647372 6.869667 48 H 7.045079 7.477013 8.566713 6.994237 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633693 6.827456 0.000000 19 C 1.381747 2.781373 7.990720 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761327 4.310903 6.813611 4.518747 4.991475 22 C 6.653453 7.303322 1.365162 8.000750 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807558 1.474510 9.259005 9.174060 25 C 4.884927 4.335528 7.259167 5.552320 5.060295 26 C 9.119628 9.163915 2.508820 10.482842 10.526052 27 C 8.102191 7.584430 2.482817 9.406191 8.956631 28 C 10.312640 10.156690 3.777598 11.669498 11.532985 29 C 9.421291 8.751571 3.760971 10.708819 10.114362 30 C 10.451529 9.975823 4.268980 11.775851 11.350082 31 C 11.800749 11.197007 5.702743 13.111177 12.562359 32 H 2.730160 3.848706 4.308640 3.954467 4.809368 33 H 4.129682 4.489619 3.621865 5.458313 5.741267 34 H 2.886230 4.123278 4.772284 4.158206 5.112106 35 H 4.556608 3.852607 4.095674 5.578566 5.003815 36 H 3.369183 3.012596 5.347119 4.151951 3.854501 37 H 4.537838 4.636413 4.297588 5.499072 5.579843 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833551 2.163827 8.933087 3.395037 1.083093 42 H 3.700241 4.808444 7.078001 4.385740 5.369794 43 H 7.573001 8.342652 2.208949 8.908596 9.588878 44 H 5.769253 4.883559 7.970900 6.332158 5.513934 45 H 9.243957 9.555121 2.738252 10.607671 10.889872 46 H 7.337907 6.623300 2.669538 8.598782 7.985541 47 H 11.244597 11.186991 4.651642 12.609343 12.561416 48 H 9.757912 8.831091 4.627893 10.992488 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059399 8.842053 0.000000 24 C 7.796864 2.536422 9.799523 0.000000 25 C 2.090657 7.685058 5.603400 7.941590 0.000000 26 C 8.858016 3.024204 11.097964 1.399388 9.079901 27 C 7.926467 3.767811 9.757181 1.398642 7.711996 28 C 9.884315 4.405457 12.201772 2.419770 9.893014 29 C 9.056037 4.948764 10.991061 2.419813 8.649409 30 C 9.976907 5.208547 12.156855 2.794630 9.699937 31 C 11.201799 6.618676 13.431964 4.228409 10.773506 32 H 4.947217 4.215793 4.824631 5.691174 6.037782 33 H 3.195666 3.839067 6.118455 4.637764 3.873898 34 H 2.645964 4.605478 5.097896 6.031655 4.138472 35 H 6.406642 4.861298 5.736610 4.900053 6.528371 36 H 6.159564 5.777532 4.329351 6.398917 6.583052 37 H 7.008450 4.625876 5.935971 5.362737 7.594563 38 H 3.697148 5.684934 5.120541 5.623557 3.160192 39 H 4.698336 7.295131 3.367642 7.440012 4.282996 40 H 5.025315 8.494588 2.159903 9.968127 6.297052 41 H 5.777232 9.439749 2.140102 9.853654 5.528265 42 H 1.080585 6.936330 5.163049 8.177406 3.149565 43 H 7.617157 1.079287 9.813016 2.940814 8.493914 44 H 3.135118 8.509978 6.189962 8.513136 1.080679 45 H 9.031723 2.727612 11.339838 2.159959 9.481549 46 H 7.302383 4.030905 8.852354 2.142500 6.975313 47 H 10.748576 5.065559 13.191732 3.402125 10.819568 48 H 9.362638 5.889199 11.143596 3.402376 8.723644 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141407 8.073278 7.518856 8.387845 33 H 5.731782 4.917666 6.823781 6.153606 7.008353 34 H 7.067709 6.470558 8.280239 7.775390 8.595865 35 H 6.224289 4.701944 7.166606 5.886413 7.024678 36 H 7.680936 6.375541 8.741104 7.614146 8.715059 37 H 6.504495 5.571572 7.605647 6.821207 7.746780 38 H 6.955614 5.255162 7.803166 6.327486 7.532609 39 H 8.826253 7.037807 9.711298 8.112416 9.396690 40 H 11.132487 10.224395 12.368131 11.554381 12.564779 41 H 11.230627 9.507901 12.165841 10.588781 11.876848 42 H 9.167947 8.470914 10.274708 9.656107 10.499858 43 H 2.913647 4.308262 4.247042 5.307082 5.284611 44 H 9.651642 8.133093 10.353607 8.948799 10.033938 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327295 3.265164 0.000000 34 H 9.959654 2.608901 1.777350 0.000000 35 H 8.271461 3.056879 4.254531 4.738790 0.000000 36 H 9.999286 2.498744 4.718846 4.533596 1.773681 37 H 9.061946 2.475385 4.855804 4.874971 1.772258 38 H 8.700267 4.038327 2.603663 3.470058 3.477681 39 H 10.548643 4.311495 4.531879 4.585639 3.549688 40 H 13.927021 4.477941 6.132911 4.635490 6.447287 41 H 13.026644 5.789065 6.596794 6.113126 5.568031 42 H 11.771246 4.910166 3.575967 2.545158 6.840900 43 H 6.623871 5.149574 4.681487 5.390045 5.915656 44 H 11.009866 6.969150 4.770590 5.190581 7.126344 45 H 4.580013 6.836093 5.939906 7.091074 6.682274 46 H 4.595033 5.574945 4.423430 5.960571 3.854210 47 H 2.673218 8.949864 7.714398 9.121539 8.182249 48 H 2.673265 8.047481 6.637839 8.294748 6.107476 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814118 0.000000 39 H 3.163263 4.707230 2.416140 0.000000 40 H 4.955233 6.143324 6.051620 4.946092 0.000000 41 H 4.522485 6.287176 4.770825 2.497653 4.292754 42 H 6.428771 7.184702 4.526896 5.369506 4.672737 43 H 6.811777 5.584843 6.680561 8.355611 9.334181 44 H 7.266027 8.341990 3.683773 4.666415 7.111652 45 H 7.984723 6.706427 7.484882 9.329376 11.167911 46 H 5.552103 4.969897 4.337155 6.019859 9.470257 47 H 9.723137 8.513991 8.835233 10.768340 13.269630 48 H 7.863723 7.240184 6.406081 8.085248 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244333 0.000000 43 H 10.484357 7.601765 0.000000 44 H 5.792649 4.165204 9.321244 0.000000 45 H 11.664989 9.218093 2.253670 10.135880 0.000000 46 H 8.490700 7.914120 4.778582 7.370180 4.288527 47 H 13.215799 11.090492 4.696740 11.287931 2.452412 48 H 10.533788 10.054256 6.327493 8.902358 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988186173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-120726.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000003 0.000002 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2338 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 768. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000558 -0.000002963 -0.000002275 2 9 0.000000379 -0.000002124 -0.000000434 3 9 -0.000000206 0.000001307 0.000000407 4 8 -0.000000323 0.000001308 0.000000524 5 7 0.000000006 -0.000001094 0.000003132 6 7 0.000000348 -0.000000130 -0.000001415 7 7 -0.000000058 0.000000431 0.000003347 8 7 0.000000224 -0.000000995 0.000005043 9 7 -0.000000339 0.000002240 -0.000000660 10 6 0.000000068 0.000000111 0.000000208 11 6 0.000000068 -0.000000274 -0.000001413 12 6 0.000000188 -0.000001182 0.000001291 13 6 -0.000000138 0.000000461 -0.000000043 14 6 -0.000000053 0.000000895 -0.000002757 15 6 0.000000150 -0.000001100 -0.000001329 16 6 -0.000000081 -0.000000809 0.000000175 17 6 -0.000000370 0.000001881 0.000000605 18 6 -0.000000007 -0.000001328 -0.000001789 19 6 0.000000314 -0.000000421 0.000000150 20 6 -0.000000525 0.000002155 0.000000687 21 6 0.000000202 -0.000001703 0.000003824 22 6 0.000000640 -0.000002525 -0.000001771 23 6 -0.000000238 0.000001083 0.000000053 24 6 0.000000213 -0.000000415 -0.000001393 25 6 -0.000000531 0.000000448 0.000005170 26 6 0.000000438 -0.000001307 -0.000001722 27 6 -0.000000201 0.000001173 -0.000001012 28 6 0.000000098 -0.000000657 -0.000001408 29 6 -0.000000274 0.000001762 -0.000000584 30 6 -0.000000097 0.000001008 -0.000001154 31 6 -0.000000447 0.000001510 -0.000000710 32 1 0.000000351 -0.000001200 -0.000001881 33 1 0.000000220 -0.000001328 0.000001376 34 1 0.000000396 -0.000002355 0.000000952 35 1 -0.000000291 0.000001945 -0.000002287 36 1 -0.000000167 0.000001482 -0.000002585 37 1 -0.000000029 0.000000677 -0.000003788 38 1 -0.000000299 0.000001527 0.000001772 39 1 -0.000000491 0.000002746 0.000000807 40 1 0.000000227 -0.000001369 -0.000000265 41 1 -0.000000683 0.000003321 0.000000858 42 1 0.000000394 -0.000002753 0.000003496 43 1 0.000000759 -0.000003534 -0.000002165 44 1 -0.000000372 0.000001141 0.000005807 45 1 0.000000525 -0.000002459 -0.000002165 46 1 -0.000000290 0.000001714 -0.000000592 47 1 0.000000306 -0.000001258 -0.000001802 48 1 -0.000000562 0.000002961 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005807 RMS 0.000001595 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 0.000000066 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= -5.00D-11 DEPred=-3.99D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00310 0.00359 0.00479 0.00646 Eigenvalues --- 0.00826 0.01017 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01935 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02185 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02302 Eigenvalues --- 0.02304 0.02313 0.02325 0.02374 0.02526 Eigenvalues --- 0.02541 0.03002 0.03206 0.03663 0.03919 Eigenvalues --- 0.04949 0.05187 0.05533 0.05610 0.05702 Eigenvalues --- 0.05907 0.06080 0.06390 0.06859 0.07169 Eigenvalues --- 0.07766 0.08371 0.09017 0.09420 0.12594 Eigenvalues --- 0.14916 0.15223 0.15944 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16338 0.16666 0.17552 Eigenvalues --- 0.18188 0.19211 0.21547 0.22020 0.22449 Eigenvalues --- 0.22789 0.23169 0.23766 0.24038 0.24396 Eigenvalues --- 0.24588 0.24859 0.24947 0.25006 0.25289 Eigenvalues --- 0.25647 0.25999 0.26283 0.27102 0.27925 Eigenvalues --- 0.28666 0.29624 0.30523 0.31489 0.32368 Eigenvalues --- 0.32784 0.33810 0.34377 0.34603 0.34687 Eigenvalues --- 0.34804 0.34886 0.35074 0.35330 0.35505 Eigenvalues --- 0.35517 0.35586 0.35625 0.35669 0.35695 Eigenvalues --- 0.35720 0.35850 0.36115 0.36181 0.36577 Eigenvalues --- 0.37393 0.41097 0.42554 0.42850 0.43105 Eigenvalues --- 0.43348 0.44867 0.45622 0.46529 0.46841 Eigenvalues --- 0.47205 0.47376 0.48034 0.48167 0.48259 Eigenvalues --- 0.49009 0.49569 0.50948 0.51984 0.53063 Eigenvalues --- 0.54176 0.55347 0.56144 0.61249 0.62538 Eigenvalues --- 0.64171 0.70334 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.09590973D-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: 0.45520 0.54480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 0.00000 2.11016 A38 2.18982 0.00000 -0.00000 0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 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0.00000 -0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A79 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 0.00000 0.00654 D2 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 -0.00000 -0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 0.00000 0.00001 0.00000 0.00001 -2.81382 D6 -0.73248 0.00000 0.00001 0.00000 0.00001 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-3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 0.00000 -0.00000 0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 -0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 -0.00000 -0.00000 -0.00000 3.13778 D30 -0.91216 0.00000 -0.00000 0.00001 0.00000 -0.91215 D31 1.25636 0.00000 -0.00000 0.00001 0.00000 1.25636 D32 -2.97870 0.00000 -0.00000 0.00001 0.00000 -2.97870 D33 -2.98155 0.00000 -0.00000 0.00001 0.00000 -2.98154 D34 -0.81303 0.00000 -0.00001 0.00001 0.00000 -0.81303 D35 1.23510 0.00000 -0.00001 0.00001 0.00000 1.23510 D36 1.18125 0.00000 -0.00000 0.00001 0.00000 1.18126 D37 -2.93342 0.00000 -0.00000 0.00001 0.00000 -2.93341 D38 -0.88529 0.00000 -0.00000 0.00001 0.00000 -0.88529 D39 1.16857 0.00000 0.00000 -0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 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0.00000 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94439 0.00000 0.00001 0.00000 0.00001 1.94440 D64 -1.22741 0.00000 0.00000 0.00001 0.00001 -1.22740 D65 -2.15643 0.00000 0.00001 0.00000 0.00001 -2.15642 D66 0.95496 0.00000 0.00000 0.00001 0.00001 0.95497 D67 -0.09381 0.00000 0.00001 0.00000 0.00001 -0.09380 D68 3.01757 0.00000 0.00000 0.00001 0.00001 3.01758 D69 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 0.00000 3.13665 D72 -0.00405 -0.00000 0.00000 -0.00000 0.00000 -0.00405 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 -0.00000 0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 -0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D79 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00182 D86 -3.13377 0.00000 0.00000 0.00000 0.00001 -3.13377 D87 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D88 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D89 -3.03205 0.00000 0.00005 0.00000 0.00005 -3.03201 D90 0.11022 0.00000 0.00005 0.00000 0.00005 0.11027 D91 0.11475 0.00000 0.00005 0.00000 0.00005 0.11480 D92 -3.02616 0.00000 0.00005 0.00000 0.00005 -3.02611 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00001 0.00000 0.00001 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00001 0.00000 0.00001 -3.12922 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 0.00000 -0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.909458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742076 2.564967 2 9 0 -3.544097 -1.096307 1.742069 3 9 0 -7.012061 -1.095466 -1.396307 4 8 0 -0.865231 0.259263 -1.277707 5 7 0 -2.115874 2.041385 0.698005 6 7 0 1.541443 -1.027590 0.241460 7 7 0 -1.825204 2.732966 -0.428560 8 7 0 -3.466580 3.760629 0.715332 9 7 0 8.631462 0.989071 -1.646317 10 6 0 -1.554564 -0.222010 -0.147392 11 6 0 -0.891108 -1.573624 0.259097 12 6 0 -1.418867 0.803655 1.001174 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807395 -2.533725 -0.931430 15 6 0 0.474804 -1.398861 0.874068 16 6 0 -3.958747 -0.882447 0.470409 17 6 0 -3.520396 -0.262423 -1.771218 18 6 0 2.647329 -0.984034 1.066492 19 6 0 -5.295154 -1.103962 0.198066 20 6 0 -4.854914 -0.471518 -2.097408 21 6 0 -3.096838 2.668747 1.361312 22 6 0 2.403785 -1.338302 2.362196 23 6 0 -5.719126 -0.888648 -1.101628 24 6 0 3.943464 -0.568810 0.499213 25 6 0 -2.662897 3.751176 -0.373880 26 6 0 5.124096 -0.627944 1.248144 27 6 0 4.002214 -0.102746 -0.818183 28 6 0 6.330495 -0.227904 0.702071 29 6 0 5.204157 0.298932 -1.375132 30 6 0 6.375556 0.238894 -0.615459 31 6 0 7.623707 0.653825 -1.186139 32 1 0 -1.536248 -2.013687 1.023197 33 1 0 -0.361595 1.030410 1.145501 34 1 0 -1.833011 0.414645 1.929555 35 1 0 -0.149578 -2.126547 -1.698736 36 1 0 -1.795149 -2.698594 -1.365863 37 1 0 -0.410390 -3.497916 -0.606845 38 1 0 -1.056853 1.213259 -1.356945 39 1 0 -2.821388 0.056155 -2.533926 40 1 0 -5.975930 -1.431723 0.973054 41 1 0 -5.224416 -0.316807 -3.103700 42 1 0 -3.499219 2.303513 2.295313 43 1 0 3.089961 -1.379079 3.194278 44 1 0 -2.689073 4.508819 -1.144049 45 1 0 5.108164 -0.995928 2.267394 46 1 0 3.089249 -0.058920 -1.398321 47 1 0 7.239669 -0.278106 1.289768 48 1 0 5.240062 0.660368 -2.396321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099212 3.602082 6.180503 2.939984 0.000000 6 N 2.557090 5.302761 8.709152 3.123450 4.796145 7 N 5.967298 4.725415 6.518966 2.786002 1.353485 8 N 7.173820 4.964879 6.372685 4.795705 2.186438 9 N 9.345741 12.809145 15.783777 9.531824 11.050269 10 C 3.869023 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690739 2.945400 6.374825 2.407525 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912642 14 C 3.907786 4.086968 6.386124 2.814966 5.029791 15 C 1.746877 4.122685 7.829419 3.029060 4.310209 16 C 5.222998 1.354544 3.585071 3.732192 3.463635 17 C 6.261883 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229187 9.969033 4.402174 5.654825 19 C 6.521446 2.334567 2.343047 4.864207 4.500107 20 C 7.398975 4.104898 2.352475 4.138058 4.650952 21 C 5.973861 3.810596 6.091201 4.213088 1.340094 22 C 1.716314 5.985016 10.141177 5.146608 5.883802 23 C 7.483056 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608318 11.130763 5.192946 6.600622 25 C 7.102601 5.362074 6.591702 4.030132 2.090827 26 C 4.703768 8.694878 12.429723 6.560419 7.735964 27 C 4.972217 8.030496 11.074023 4.902472 6.657862 28 C 6.076776 9.967110 13.534388 7.478992 8.745904 29 C 6.288667 9.391250 12.295560 6.070299 7.804928 30 C 6.760814 10.283006 13.476592 7.271037 8.779439 31 C 8.190624 11.677209 14.741435 8.498595 10.016724 32 H 2.769236 2.321599 6.056539 3.303139 4.109176 33 H 3.306477 3.873904 7.430265 2.592345 2.073600 34 H 3.422992 2.290402 6.337535 3.353696 2.059856 35 H 4.374089 4.941993 6.946097 2.526166 5.194453 36 H 4.778496 3.909653 5.457758 3.101844 5.179750 37 H 3.805951 4.594044 7.069447 3.843609 5.940973 38 H 5.231915 4.596125 6.387196 0.976271 2.455634 39 H 6.478654 4.487161 4.492455 2.333643 3.858013 40 H 6.916784 2.572490 2.607778 5.834776 5.199823 41 H 8.356738 5.187733 2.591752 4.761155 5.447666 42 H 5.871837 3.444831 6.125453 4.887057 2.129260 43 H 2.452045 6.797028 11.099764 6.190828 6.710564 44 H 8.040151 6.362246 7.082364 4.626336 3.132084 45 H 4.433533 8.668775 12.662246 7.058661 7.992182 46 H 4.901231 7.412119 10.154354 3.969093 5.991592 47 H 6.775762 10.824215 14.525663 8.518808 9.656936 48 H 7.110881 9.867808 12.417629 6.219870 8.098880 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670800 12.634142 0.000000 10 C 3.222642 2.980635 4.501280 10.366707 0.000000 11 C 2.493145 4.460058 5.940998 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394840 1.545835 13 C 4.666823 3.413791 4.407090 11.812869 1.534896 14 C 3.026740 5.387656 7.028654 10.100157 2.552842 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506866 4.293176 4.675507 12.903351 2.568648 17 C 5.500779 3.694423 4.729776 12.216771 2.550087 18 C 1.380419 6.004567 7.746937 6.860199 4.439605 19 C 6.837161 5.211067 5.222594 14.203280 3.858652 20 C 6.833221 4.715179 5.267831 13.572735 3.841501 21 C 6.035779 2.196547 1.321441 12.223754 3.607115 22 C 2.310345 6.499837 7.948110 7.763298 4.817952 23 C 7.385056 5.360199 5.476411 14.483159 4.324182 24 C 2.458987 6.711186 8.584842 5.385872 5.546771 25 C 6.394664 1.319648 1.353653 11.696618 4.131091 26 C 3.742797 7.899356 9.661428 4.826412 6.834969 27 C 2.834356 6.492447 8.547527 4.827816 5.598389 28 C 4.877158 8.749886 10.577866 3.505768 7.930685 29 C 4.217642 7.498829 9.567396 3.506601 6.889052 30 C 5.070201 8.573669 10.537612 2.591244 7.957281 31 C 6.469863 9.704570 11.673144 1.157465 9.278293 32 H 3.325009 4.972103 6.096203 10.932757 2.140261 33 H 2.945201 2.741991 4.156931 9.416530 2.159467 34 H 4.039388 3.306868 3.916439 11.073483 2.190108 35 H 2.798503 5.294897 7.175589 9.317537 2.829826 36 H 4.063076 5.511922 6.989036 11.063080 2.770563 37 H 3.260642 6.391977 7.985920 10.147347 3.500255 38 H 3.785162 1.939529 4.073108 9.695228 1.941838 39 H 5.283140 3.548276 4.969615 11.525015 2.716204 40 H 7.563693 6.044641 5.772676 15.036531 4.718823 41 H 7.581039 5.292649 5.856661 13.993378 4.713445 42 H 6.381445 3.225870 2.149557 12.822544 4.015813 43 H 3.352698 7.361570 8.691951 7.729666 5.837565 44 H 7.104134 2.100440 2.149791 11.865724 4.966002 45 H 4.102061 8.321322 9.927738 5.627698 7.128960 46 H 2.454161 5.734712 7.876255 5.645875 4.812112 47 H 5.842127 9.705211 11.457100 3.487609 8.911066 48 H 4.846326 7.621400 9.751903 3.488860 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094452 1.391814 3.823989 4.481741 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442302 5.911485 4.281162 2.220129 19 C 4.429438 4.394266 2.446961 4.843549 5.816903 20 C 4.741256 4.799343 2.435528 4.689841 6.172158 21 C 4.906917 2.534533 3.630143 6.128942 5.435023 22 C 3.915957 4.588358 6.198478 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521385 24 C 4.943722 5.557897 7.046799 5.336505 3.586238 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168890 6.702301 8.340931 6.600389 4.727596 27 C 5.221936 5.789624 7.053476 5.390252 4.121437 28 C 7.359262 7.823438 9.441747 7.676887 5.974097 29 C 6.582509 7.054504 8.321386 6.660298 5.505287 30 C 7.540191 7.980319 9.436512 7.705974 6.302365 31 C 8.919210 9.304565 10.739037 9.017140 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830492 4.234384 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745669 36 H 2.173326 4.243842 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016709 1.092077 2.717113 38 H 3.225799 2.420652 2.734210 3.779309 3.761192 39 H 3.766051 3.875919 2.128355 3.651252 4.959474 40 H 5.136661 5.075877 3.422149 5.617404 6.451578 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097117 2.872670 3.943423 6.407546 5.614301 43 H 4.949954 5.468415 7.200702 5.791722 3.496114 44 H 6.495968 4.465831 5.024068 7.292691 6.998828 45 H 6.352815 6.887957 8.610023 6.898632 4.855073 46 H 4.569968 5.179260 6.204790 4.639664 3.714097 47 H 8.297601 8.730621 10.426662 8.647356 6.869665 48 H 7.045084 7.476954 8.566694 6.994274 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827456 0.000000 19 C 1.381746 2.781372 7.990718 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761326 4.310906 6.813603 4.518746 4.991477 22 C 6.653455 7.303324 1.365162 8.000752 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908484 7.807556 1.474511 9.259002 9.174059 25 C 4.884927 4.335532 7.259159 5.552320 5.060300 26 C 9.119632 9.163919 2.508819 10.482844 10.526055 27 C 8.102179 7.584420 2.482817 9.406181 8.956624 28 C 10.312642 10.156692 3.777598 11.669498 11.532987 29 C 9.421278 8.751562 3.760971 10.708809 10.114355 30 C 10.451523 9.975819 4.268980 11.775846 11.350080 31 C 11.800742 11.197002 5.702742 13.111171 12.562356 32 H 2.730161 3.848704 4.308639 3.954468 4.809366 33 H 4.129681 4.489620 3.621857 5.458312 5.741268 34 H 2.886227 4.123277 4.772278 4.158203 5.112105 35 H 4.556615 3.852613 4.095669 5.578574 5.003823 36 H 3.369190 3.012594 5.347118 4.151959 3.854502 37 H 4.537840 4.636412 4.297592 5.499074 5.579843 38 H 4.018979 2.901431 4.941873 5.074521 4.220430 39 H 3.346728 1.082510 6.629621 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395038 1.083093 42 H 3.700240 4.808446 7.077996 4.385739 5.369796 43 H 7.573004 8.342655 2.208949 8.908598 9.588881 44 H 5.769254 4.883563 7.970891 6.332159 5.513939 45 H 9.243966 9.555128 2.738251 10.607677 10.889877 46 H 7.337888 6.623283 2.669538 8.598766 7.985530 47 H 11.244603 11.186996 4.651642 12.609347 12.561421 48 H 9.757894 8.831077 4.627893 10.992474 10.162630 21 22 23 24 25 21 C 0.000000 22 C 6.878595 0.000000 23 C 5.059399 8.842055 0.000000 24 C 7.796848 2.536421 9.799522 0.000000 25 C 2.090657 7.685061 5.603402 7.941572 0.000000 26 C 8.858033 3.024205 11.097966 1.399388 9.079918 27 C 7.926406 3.767809 9.757173 1.398642 7.711928 28 C 9.884321 4.405456 12.201773 2.419770 9.893020 29 C 9.055975 4.948761 10.991054 2.419813 8.649337 30 C 9.976876 5.208545 12.156852 2.794629 9.699903 31 C 11.201763 6.618673 13.431960 4.228408 10.773466 32 H 4.947217 4.215794 4.824631 5.691174 6.037782 33 H 3.195666 3.839071 6.118456 4.637750 3.873897 34 H 2.645965 4.605480 5.097895 6.031644 4.138473 35 H 6.406644 4.861292 5.736619 4.900053 6.528372 36 H 6.159564 5.777531 4.329356 6.398919 6.583051 37 H 7.008450 4.625874 5.935972 5.362748 7.594563 38 H 3.697148 5.684935 5.120546 5.623545 3.160193 39 H 4.698339 7.295132 3.367642 7.440009 4.283001 40 H 5.025313 8.494591 2.159903 9.968125 6.297052 41 H 5.777236 9.439752 2.140102 9.853654 5.528272 42 H 1.080585 6.936335 5.163049 8.177392 3.149564 43 H 7.617161 1.079287 9.813019 2.940812 8.493918 44 H 3.135119 8.509981 6.189965 8.513117 1.080679 45 H 9.031771 2.727613 11.339842 2.159958 9.481598 46 H 7.302289 4.030902 8.852341 2.142500 6.975206 47 H 10.748602 5.065559 13.191736 3.402125 10.819596 48 H 9.362548 5.889196 11.143585 3.402376 8.723538 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731796 4.917614 6.823786 6.153556 7.008330 34 H 7.067720 6.470519 8.280243 7.775351 8.595846 35 H 6.224271 4.701970 7.166593 5.886437 7.024683 36 H 7.680923 6.375562 8.741095 7.614167 8.715065 37 H 6.504480 5.571617 7.605640 6.821251 7.746799 38 H 6.955620 5.255121 7.803166 6.327446 7.532589 39 H 8.826255 7.037796 9.711299 8.112405 9.396685 40 H 11.132490 10.224386 12.368133 11.554371 12.564774 41 H 11.230630 9.507897 12.165844 10.588777 11.876847 42 H 9.167964 8.470858 10.274715 9.656048 10.499830 43 H 2.913649 4.308257 4.247041 5.307076 5.284607 44 H 9.651659 8.133021 10.353613 8.948722 10.033900 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327269 3.265163 0.000000 34 H 9.959632 2.608899 1.777350 0.000000 35 H 8.271468 3.056879 4.254528 4.738787 0.000000 36 H 9.999293 2.498746 4.718844 4.533594 1.773682 37 H 9.061967 2.475384 4.855803 4.874968 1.772259 38 H 8.700245 4.038326 2.603661 3.470056 3.477682 39 H 10.548637 4.311491 4.531880 4.585637 3.549690 40 H 13.927015 4.477943 6.132911 4.635488 6.447296 41 H 13.026642 5.789064 6.596797 6.113126 5.568039 42 H 11.771213 4.910168 3.575968 2.545161 6.840903 43 H 6.623866 5.149575 4.681492 5.390049 5.915649 44 H 11.009821 6.969149 4.770589 5.190582 7.126345 45 H 4.580014 6.836086 5.939946 7.091105 6.682240 46 H 4.595033 5.574952 4.423347 5.960510 3.854262 47 H 2.673218 8.949861 7.714418 9.121555 8.182228 48 H 2.673265 8.047487 6.637770 8.294694 6.107515 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814118 0.000000 39 H 3.163255 4.707226 2.416145 0.000000 40 H 4.955242 6.143327 6.051623 4.946092 0.000000 41 H 4.522484 6.287176 4.770832 2.497656 4.292754 42 H 6.428774 7.184703 4.526897 5.369508 4.672735 43 H 6.811776 5.584842 6.680562 8.355613 9.334184 44 H 7.266024 8.341989 3.683772 4.666420 7.111652 45 H 7.984695 6.706387 7.484903 9.329381 11.167917 46 H 5.552142 4.969970 4.337086 6.019840 9.470242 47 H 9.723120 8.513972 8.835244 10.768344 13.269635 48 H 7.863756 7.240246 6.406023 8.085233 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244335 0.000000 43 H 10.484360 7.601770 0.000000 44 H 5.792656 4.165204 9.321247 0.000000 45 H 11.664993 9.218141 2.253678 10.135930 0.000000 46 H 8.490692 7.914034 4.778576 7.370068 4.288527 47 H 13.215803 11.090518 4.696741 11.287959 2.452414 48 H 10.533781 10.054173 6.327486 8.902243 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992119511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1450 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3055 1940. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000728 -0.000002902 -0.000001800 2 9 0.000000451 -0.000002187 -0.000000295 3 9 -0.000000363 0.000001311 0.000000311 4 8 -0.000000283 0.000001447 0.000000693 5 7 0.000000156 -0.000000643 0.000002669 6 7 -0.000000118 -0.000000312 -0.000001460 7 7 -0.000000508 0.000000362 0.000003922 8 7 -0.000000184 -0.000000856 0.000005303 9 7 -0.000000438 0.000002160 -0.000000579 10 6 -0.000000147 -0.000000023 0.000000155 11 6 0.000000110 -0.000000307 -0.000001669 12 6 0.000000207 -0.000001336 0.000001357 13 6 -0.000000016 0.000000354 0.000000531 14 6 -0.000000156 0.000001165 -0.000002446 15 6 0.000000300 -0.000000963 -0.000001898 16 6 0.000000410 -0.000000568 -0.000000402 17 6 -0.000000300 0.000001846 0.000000608 18 6 0.000000631 -0.000000980 -0.000001380 19 6 -0.000000218 -0.000000480 -0.000000234 20 6 -0.000000357 0.000002231 0.000000503 21 6 0.000000233 -0.000001766 0.000003793 22 6 0.000000422 -0.000002730 -0.000002162 23 6 -0.000000111 0.000000939 0.000000687 24 6 0.000000010 -0.000000472 -0.000001431 25 6 0.000000176 0.000000134 0.000004674 26 6 0.000000086 -0.000001275 -0.000001781 27 6 -0.000000163 0.000000957 -0.000000594 28 6 0.000000242 -0.000000489 -0.000001747 29 6 -0.000000285 0.000001768 -0.000000788 30 6 -0.000000157 0.000000847 -0.000000776 31 6 -0.000000125 0.000001702 -0.000000942 32 1 0.000000249 -0.000001310 -0.000001842 33 1 0.000000225 -0.000001371 0.000001350 34 1 0.000000430 -0.000002246 0.000000997 35 1 -0.000000270 0.000001874 -0.000002327 36 1 -0.000000211 0.000001453 -0.000002619 37 1 0.000000055 0.000000616 -0.000003842 38 1 -0.000000380 0.000001451 0.000001683 39 1 -0.000000622 0.000002793 0.000000716 40 1 0.000000309 -0.000001350 -0.000000235 41 1 -0.000000623 0.000003340 0.000000876 42 1 0.000000439 -0.000002823 0.000003496 43 1 0.000000694 -0.000003574 -0.000002125 44 1 -0.000000475 0.000001243 0.000005878 45 1 0.000000540 -0.000002405 -0.000002117 46 1 -0.000000340 0.000001685 -0.000000694 47 1 0.000000268 -0.000001202 -0.000001768 48 1 -0.000000524 0.000002889 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000066 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= -1.64D-11 DEPred=-4.91D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00310 0.00359 0.00479 0.00646 Eigenvalues --- 0.00826 0.01017 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01935 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02185 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02302 Eigenvalues --- 0.02304 0.02313 0.02325 0.02374 0.02526 Eigenvalues --- 0.02541 0.03002 0.03206 0.03663 0.03919 Eigenvalues --- 0.04949 0.05187 0.05533 0.05610 0.05702 Eigenvalues --- 0.05907 0.06080 0.06390 0.06859 0.07169 Eigenvalues --- 0.07766 0.08371 0.09017 0.09420 0.12594 Eigenvalues --- 0.14916 0.15223 0.15944 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16338 0.16666 0.17552 Eigenvalues --- 0.18188 0.19211 0.21547 0.22020 0.22449 Eigenvalues --- 0.22789 0.23169 0.23766 0.24038 0.24396 Eigenvalues --- 0.24588 0.24859 0.24947 0.25006 0.25289 Eigenvalues --- 0.25647 0.25999 0.26283 0.27102 0.27925 Eigenvalues --- 0.28666 0.29624 0.30523 0.31489 0.32368 Eigenvalues --- 0.32784 0.33810 0.34377 0.34603 0.34687 Eigenvalues --- 0.34804 0.34886 0.35074 0.35330 0.35505 Eigenvalues --- 0.35517 0.35586 0.35625 0.35669 0.35695 Eigenvalues --- 0.35720 0.35850 0.36115 0.36181 0.36577 Eigenvalues --- 0.37393 0.41097 0.42554 0.42850 0.43105 Eigenvalues --- 0.43348 0.44867 0.45622 0.46529 0.46841 Eigenvalues --- 0.47205 0.47376 0.48034 0.48167 0.48259 Eigenvalues --- 0.49009 0.49569 0.50948 0.51984 0.53063 Eigenvalues --- 0.54176 0.55347 0.56144 0.61249 0.62538 Eigenvalues --- 0.64171 0.70334 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.46694225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65108 0.34892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.007537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742077 2.564964 2 9 0 -3.544095 -1.096312 1.742067 3 9 0 -7.012063 -1.095463 -1.396304 4 8 0 -0.865232 0.259265 -1.277708 5 7 0 -2.115873 2.041383 0.698007 6 7 0 1.541443 -1.027591 0.241457 7 7 0 -1.825206 2.732965 -0.428557 8 7 0 -3.466576 3.760631 0.715341 9 7 0 8.631464 0.989069 -1.646314 10 6 0 -1.554564 -0.222011 -0.147393 11 6 0 -0.891108 -1.573625 0.259092 12 6 0 -1.418866 0.803652 1.001174 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807395 -2.533723 -0.931437 15 6 0 0.474804 -1.398863 0.874064 16 6 0 -3.958746 -0.882449 0.470408 17 6 0 -3.520398 -0.262419 -1.771218 18 6 0 2.647328 -0.984035 1.066490 19 6 0 -5.295154 -1.103963 0.198067 20 6 0 -4.854916 -0.471514 -2.097407 21 6 0 -3.096833 2.668747 1.361319 22 6 0 2.403782 -1.338303 2.362194 23 6 0 -5.719127 -0.888646 -1.101626 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662896 3.751177 -0.373873 26 6 0 5.124092 -0.627923 1.248152 27 6 0 4.002218 -0.102767 -0.818190 28 6 0 6.330491 -0.227884 0.702079 29 6 0 5.204162 0.298911 -1.375139 30 6 0 6.375557 0.238893 -0.615458 31 6 0 7.623708 0.653823 -1.186137 32 1 0 -1.536248 -2.013691 1.023191 33 1 0 -0.361594 1.030406 1.145500 34 1 0 -1.833010 0.414642 1.929555 35 1 0 -0.149579 -2.126543 -1.698743 36 1 0 -1.795149 -2.698593 -1.365870 37 1 0 -0.410388 -3.497914 -0.606855 38 1 0 -1.056856 1.213261 -1.356945 39 1 0 -2.821392 0.056162 -2.533926 40 1 0 -5.975929 -1.431727 0.973054 41 1 0 -5.224419 -0.316800 -3.103698 42 1 0 -3.499211 2.303512 2.295321 43 1 0 3.089957 -1.379082 3.194277 44 1 0 -2.689074 4.508821 -1.144041 45 1 0 5.108157 -0.995889 2.267408 46 1 0 3.089256 -0.058956 -1.398334 47 1 0 7.239662 -0.278070 1.289782 48 1 0 5.240070 0.660331 -2.396333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099208 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709153 3.123452 4.796145 7 N 5.967295 4.725416 6.518964 2.786001 1.353485 8 N 7.173815 4.964884 6.372690 4.795706 2.186438 9 N 9.345741 12.809144 15.783780 9.531827 11.050270 10 C 3.869022 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690736 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086968 6.386126 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402175 5.654823 19 C 6.521442 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973855 3.810601 6.091206 4.213088 1.340094 22 C 1.716314 5.985011 10.141175 5.146607 5.883798 23 C 7.483053 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130764 5.192948 6.600620 25 C 7.102597 5.362077 6.591703 4.030132 2.090827 26 C 4.703768 8.694872 12.429723 6.560417 7.735952 27 C 4.972217 8.030498 11.074026 4.902478 6.657873 28 C 6.076777 9.967105 13.534388 7.478991 8.745893 29 C 6.288667 9.391252 12.295563 6.070305 7.804938 30 C 6.760815 10.283005 13.476595 7.271039 8.779439 31 C 8.190625 11.677208 14.741437 8.498598 10.016724 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306473 3.873905 7.430265 2.592344 2.073600 34 H 3.422987 2.290404 6.337536 3.353696 2.059856 35 H 4.374091 4.941993 6.946099 2.526165 5.194452 36 H 4.778496 3.909653 5.457760 3.101844 5.179751 37 H 3.805953 4.594045 7.069449 3.843608 5.940973 38 H 5.231915 4.596125 6.387194 0.976271 2.455633 39 H 6.478654 4.487161 4.492455 2.333644 3.858012 40 H 6.916780 2.572489 2.607778 5.834776 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447665 42 H 5.871830 3.444838 6.125460 4.887058 2.129260 43 H 2.452044 6.797023 11.099761 6.190828 6.710560 44 H 8.040148 6.362248 7.082364 4.626337 3.132084 45 H 4.433534 8.668767 12.662244 7.058657 7.992162 46 H 4.901231 7.412124 10.154359 3.969105 5.991615 47 H 6.775762 10.824209 14.525662 8.518805 9.656919 48 H 7.110882 9.867812 12.417634 6.219879 8.098898 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670804 12.634142 0.000000 10 C 3.222643 2.980635 4.501281 10.366708 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394841 1.545835 13 C 4.666823 3.413790 4.407093 11.812871 1.534896 14 C 3.026739 5.387655 7.028656 10.100156 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506866 4.293175 4.675512 12.903352 2.568647 17 C 5.500781 3.694421 4.729779 12.216774 2.550087 18 C 1.380419 6.004566 7.746933 6.860199 4.439605 19 C 6.837161 5.211067 5.222600 14.203281 3.858652 20 C 6.833222 4.715176 5.267835 13.572739 3.841501 21 C 6.035778 2.196547 1.321441 12.223753 3.607116 22 C 2.310345 6.499836 7.948104 7.763299 4.817950 23 C 7.385057 5.360197 5.476416 14.483161 4.324182 24 C 2.458987 6.711186 8.584838 5.385873 5.546771 25 C 6.394664 1.319648 1.353653 11.696620 4.131091 26 C 3.742798 7.899346 9.661411 4.826412 6.834966 27 C 2.834355 6.492462 8.547540 4.827817 5.598394 28 C 4.877159 8.749878 10.577851 3.505768 7.930683 29 C 4.217641 7.498843 9.567408 3.506602 6.889056 30 C 5.070201 8.573671 10.537611 2.591244 7.957282 31 C 6.469863 9.704573 11.673143 1.157465 9.278295 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945199 2.741992 4.156931 9.416529 2.159467 34 H 4.039387 3.306868 3.916439 11.073482 2.190108 35 H 2.798504 5.294895 7.175589 9.317537 2.829825 36 H 4.063077 5.511922 6.989040 11.063080 2.770564 37 H 3.260640 6.391976 7.985922 10.147344 3.500255 38 H 3.785164 1.939528 4.073109 9.695233 1.941838 39 H 5.283143 3.548273 4.969617 11.525020 2.716205 40 H 7.563693 6.044640 5.772681 15.036531 4.718822 41 H 7.581041 5.292645 5.856664 13.993382 4.713444 42 H 6.381442 3.225870 2.149558 12.822540 4.015815 43 H 3.352698 7.361568 8.691944 7.729667 5.837564 44 H 7.104136 2.100440 2.149791 11.865728 4.966003 45 H 4.102063 8.321304 9.927710 5.627697 7.128955 46 H 2.454159 5.734739 7.876281 5.645876 4.812121 47 H 5.842128 9.705197 11.457077 3.487609 8.911062 48 H 4.846324 7.621422 9.751926 3.488861 7.211332 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816902 20 C 4.741256 4.799343 2.435528 4.689843 6.172158 21 C 4.906918 2.534533 3.630147 6.128944 5.435022 22 C 3.915957 4.588354 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557895 7.046799 5.336505 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168892 6.702291 8.340928 6.600395 4.727597 27 C 5.221935 5.789632 7.053480 5.390245 4.121437 28 C 7.359263 7.823430 9.441745 7.676892 5.974097 29 C 6.582508 7.054511 8.321390 6.660292 5.505286 30 C 7.540191 7.980319 9.436513 7.705974 6.302365 31 C 8.919210 9.304565 10.739039 9.017140 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779308 3.761193 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617404 6.451576 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097118 2.872669 3.943427 6.407549 5.614299 43 H 4.949953 5.468411 7.200700 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998828 45 H 6.352817 6.887941 8.610019 6.898643 4.855075 46 H 4.569966 5.179276 6.204797 4.639650 3.714096 47 H 8.297602 8.730609 10.426659 8.647363 6.869665 48 H 7.045082 7.476966 8.566700 6.994264 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761331 4.310908 6.813599 4.518751 4.991480 22 C 6.653452 7.303323 1.365162 8.000749 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908484 7.807558 1.474511 9.259002 9.174060 25 C 4.884929 4.335532 7.259157 5.552322 5.060300 26 C 9.119628 9.163918 2.508820 10.482842 10.526055 27 C 8.102181 7.584425 2.482817 9.406184 8.956629 28 C 10.312639 10.156693 3.777598 11.669497 11.532988 29 C 9.421281 8.751567 3.760971 10.708812 10.114360 30 C 10.451523 9.975822 4.268980 11.775847 11.350083 31 C 11.800742 11.197005 5.702742 13.111172 12.562359 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621854 5.458312 5.741268 34 H 2.886228 4.123277 4.772275 4.158204 5.112105 35 H 4.556615 3.852614 4.095672 5.578575 5.003824 36 H 3.369191 3.012596 5.347119 4.151960 3.854505 37 H 4.537841 4.636413 4.297593 5.499075 5.579845 38 H 4.018978 2.901429 4.941875 5.074520 4.220427 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700246 4.808450 7.077989 4.385746 5.369801 43 H 7.573000 8.342654 2.208949 8.908594 9.588879 44 H 5.769255 4.883563 7.970891 6.332160 5.513938 45 H 9.243960 9.555126 2.738251 10.607673 10.889876 46 H 7.337894 6.623290 2.669538 8.598771 7.985536 47 H 11.244598 11.186995 4.651642 12.609343 12.561421 48 H 9.757899 8.831084 4.627893 10.992478 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059404 8.842053 0.000000 24 C 7.796844 2.536422 9.799522 0.000000 25 C 2.090657 7.685057 5.603404 7.941571 0.000000 26 C 8.858016 3.024205 11.097965 1.399388 9.079905 27 C 7.926417 3.767810 9.757177 1.398642 7.711942 28 C 9.884306 4.405457 12.201772 2.419770 9.893008 29 C 9.055984 4.948762 10.991057 2.419813 8.649351 30 C 9.976874 5.208546 12.156853 2.794630 9.699904 31 C 11.201761 6.618674 13.431962 4.228409 10.773468 32 H 4.947219 4.215793 4.824630 5.691174 6.037783 33 H 3.195665 3.839067 6.118456 4.637747 3.873897 34 H 2.645965 4.605475 5.097895 6.031641 4.138473 35 H 6.406644 4.861294 5.736620 4.900054 6.528372 36 H 6.159568 5.777531 4.329358 6.398920 6.583052 37 H 7.008452 4.625875 5.935974 5.362747 7.594564 38 H 3.697149 5.684936 5.120544 5.623548 3.160193 39 H 4.698340 7.295133 3.367642 7.440013 4.283000 40 H 5.025319 8.494586 2.159903 9.968124 6.297055 41 H 5.777239 9.439751 2.140102 9.853656 5.528271 42 H 1.080585 6.936326 5.163056 8.177386 3.149564 43 H 7.617154 1.079287 9.813016 2.940813 8.493914 44 H 3.135119 8.509978 6.189966 8.513117 1.080679 45 H 9.031745 2.727613 11.339840 2.159958 9.481575 46 H 7.302312 4.030903 8.852347 2.142500 6.975235 47 H 10.748580 5.065559 13.191734 3.402125 10.819577 48 H 9.362566 5.889197 11.143590 3.402376 8.723563 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806694 6.141410 8.073276 7.518858 8.387846 33 H 5.731784 4.917623 6.823776 6.153563 7.008328 34 H 7.067709 6.470525 8.280234 7.775357 8.595844 35 H 6.224279 4.701963 7.166600 5.886432 7.024684 36 H 7.680929 6.375557 8.741100 7.614162 8.715065 37 H 6.504488 5.571605 7.605646 6.821240 7.746796 38 H 6.955617 5.255132 7.803165 6.327457 7.532593 39 H 8.826256 7.037802 9.711301 8.112412 9.396690 40 H 11.132486 10.224388 12.368130 11.554373 12.564774 41 H 11.230631 9.507901 12.165845 10.588782 11.876850 42 H 9.167946 8.470866 10.274698 9.656055 10.499825 43 H 2.913648 4.308258 4.247041 5.307078 5.284608 44 H 9.651647 8.133038 10.353602 8.948738 10.033903 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265164 0.000000 34 H 9.959631 2.608901 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738788 0.000000 36 H 9.999293 2.498746 4.718844 4.533596 1.773681 37 H 9.061964 2.475384 4.855802 4.874969 1.772259 38 H 8.700250 4.038326 2.603662 3.470056 3.477681 39 H 10.548642 4.311492 4.531880 4.585637 3.549692 40 H 13.927015 4.477942 6.132911 4.635489 6.447296 41 H 13.026646 5.789064 6.596796 6.113126 5.568040 42 H 11.771209 4.910171 3.575965 2.545160 6.840904 43 H 6.623868 5.149574 4.681488 5.390044 5.915651 44 H 11.009825 6.969151 4.770590 5.190582 7.126344 45 H 4.580014 6.836088 5.939926 7.091088 6.682253 46 H 4.595033 5.574949 4.423366 5.960524 3.854246 47 H 2.673218 8.949862 7.714403 9.121542 8.182237 48 H 2.673265 8.047485 6.637784 8.294705 6.107504 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163258 4.707228 2.416143 0.000000 40 H 4.955243 6.143328 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770829 2.497655 4.292754 42 H 6.428779 7.184706 4.526897 5.369511 4.672743 43 H 6.811777 5.584843 6.680563 8.355614 9.334179 44 H 7.266025 8.341989 3.683773 4.666419 7.111654 45 H 7.984706 6.706404 7.484896 9.329381 11.167912 46 H 5.552130 4.969948 4.337107 6.019849 9.470247 47 H 9.723128 8.513982 8.835239 10.768345 13.269630 48 H 7.863747 7.240229 6.406039 8.085241 11.896559 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484359 7.601760 0.000000 44 H 5.792655 4.165204 9.321244 0.000000 45 H 11.664993 9.218113 2.253675 10.135907 0.000000 46 H 8.490698 7.914054 4.778578 7.370098 4.288527 47 H 13.215804 11.090495 4.696741 11.287941 2.452413 48 H 10.533788 10.054188 6.327488 8.902271 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992001398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2051. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3127 391. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2728 1896. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000626 -0.000002937 -0.000001998 2 9 0.000000428 -0.000002156 -0.000000391 3 9 -0.000000265 0.000001307 0.000000351 4 8 -0.000000286 0.000001445 0.000000599 5 7 0.000000207 -0.000000938 0.000002823 6 7 -0.000000056 -0.000000280 -0.000001341 7 7 -0.000000249 0.000000357 0.000003749 8 7 -0.000000005 -0.000000930 0.000005106 9 7 -0.000000475 0.000002162 -0.000000586 10 6 0.000000000 0.000000081 0.000000184 11 6 0.000000173 -0.000000385 -0.000001504 12 6 0.000000176 -0.000001229 0.000001354 13 6 -0.000000038 0.000000404 0.000000339 14 6 -0.000000121 0.000001062 -0.000002556 15 6 0.000000306 -0.000000961 -0.000001752 16 6 0.000000180 -0.000000703 -0.000000053 17 6 -0.000000413 0.000001863 0.000000478 18 6 0.000000390 -0.000001115 -0.000001572 19 6 0.000000000 -0.000000453 -0.000000091 20 6 -0.000000407 0.000002196 0.000000596 21 6 0.000000162 -0.000001626 0.000003733 22 6 0.000000534 -0.000002637 -0.000002027 23 6 -0.000000186 0.000001012 0.000000390 24 6 0.000000078 -0.000000456 -0.000001430 25 6 -0.000000237 0.000000318 0.000004983 26 6 0.000000231 -0.000001279 -0.000001739 27 6 -0.000000169 0.000001051 -0.000000786 28 6 0.000000196 -0.000000615 -0.000001500 29 6 -0.000000435 0.000001777 -0.000000757 30 6 -0.000000229 0.000000869 -0.000000888 31 6 0.000000002 0.000001721 -0.000000948 32 1 0.000000268 -0.000001268 -0.000001873 33 1 0.000000196 -0.000001360 0.000001340 34 1 0.000000409 -0.000002278 0.000000983 35 1 -0.000000278 0.000001903 -0.000002313 36 1 -0.000000216 0.000001462 -0.000002615 37 1 0.000000015 0.000000648 -0.000003825 38 1 -0.000000357 0.000001458 0.000001702 39 1 -0.000000559 0.000002770 0.000000756 40 1 0.000000282 -0.000001355 -0.000000235 41 1 -0.000000637 0.000003326 0.000000883 42 1 0.000000413 -0.000002819 0.000003526 43 1 0.000000746 -0.000003566 -0.000002116 44 1 -0.000000427 0.000001181 0.000005860 45 1 0.000000543 -0.000002456 -0.000002151 46 1 -0.000000295 0.000001727 -0.000000631 47 1 0.000000303 -0.000001252 -0.000001795 48 1 -0.000000527 0.000002952 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 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= -2.96D-11 DEPred=-1.01D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00310 0.00359 0.00479 0.00646 Eigenvalues --- 0.00826 0.01017 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01935 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02185 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02302 Eigenvalues --- 0.02304 0.02313 0.02325 0.02374 0.02526 Eigenvalues --- 0.02541 0.03002 0.03206 0.03663 0.03919 Eigenvalues --- 0.04949 0.05187 0.05533 0.05610 0.05702 Eigenvalues --- 0.05907 0.06080 0.06390 0.06859 0.07169 Eigenvalues --- 0.07766 0.08371 0.09017 0.09420 0.12594 Eigenvalues --- 0.14916 0.15223 0.15944 0.15986 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16338 0.16666 0.17552 Eigenvalues --- 0.18188 0.19211 0.21547 0.22020 0.22449 Eigenvalues --- 0.22789 0.23169 0.23766 0.24038 0.24396 Eigenvalues --- 0.24588 0.24859 0.24947 0.25006 0.25289 Eigenvalues --- 0.25647 0.25999 0.26283 0.27102 0.27925 Eigenvalues --- 0.28666 0.29624 0.30523 0.31489 0.32368 Eigenvalues --- 0.32784 0.33810 0.34377 0.34603 0.34687 Eigenvalues --- 0.34804 0.34886 0.35074 0.35330 0.35505 Eigenvalues --- 0.35517 0.35586 0.35625 0.35669 0.35695 Eigenvalues --- 0.35720 0.35850 0.36115 0.36181 0.36577 Eigenvalues --- 0.37393 0.41097 0.42554 0.42850 0.43105 Eigenvalues --- 0.43348 0.44867 0.45622 0.46529 0.46841 Eigenvalues --- 0.47205 0.47376 0.48034 0.48167 0.48259 Eigenvalues --- 0.49009 0.49569 0.50948 0.51984 0.53063 Eigenvalues --- 0.54176 0.55347 0.56144 0.61249 0.62538 Eigenvalues --- 0.64171 0.70334 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.43952274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22443027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 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-0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000041 0.000004 NO Predicted change in Energy=-2.445460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748016 -1.742073 2.564976 2 9 0 -3.544100 -1.096294 1.742074 3 9 0 -7.012059 -1.095469 -1.396308 4 8 0 -0.865227 0.259256 -1.277706 5 7 0 -2.115873 2.041387 0.697996 6 7 0 1.541442 -1.027590 0.241467 7 7 0 -1.825195 2.732966 -0.428569 8 7 0 -3.466586 3.760627 0.715303 9 7 0 8.631455 0.989085 -1.646320 10 6 0 -1.554562 -0.222012 -0.147389 11 6 0 -0.891109 -1.573623 0.259109 12 6 0 -1.418867 0.803659 1.001172 13 6 0 -3.034121 -0.459190 -0.479889 14 6 0 -0.807397 -2.533732 -0.931412 15 6 0 0.474804 -1.398860 0.874077 16 6 0 -3.958747 -0.882442 0.470412 17 6 0 -3.520392 -0.262432 -1.771218 18 6 0 2.647330 -0.984035 1.066495 19 6 0 -5.295154 -1.103957 0.198068 20 6 0 -4.854909 -0.471527 -2.097410 21 6 0 -3.096846 2.668748 1.361291 22 6 0 2.403789 -1.338302 2.362200 23 6 0 -5.719123 -0.888650 -1.101628 24 6 0 3.943463 -0.568810 0.499214 25 6 0 -2.662892 3.751173 -0.373900 26 6 0 5.124106 -0.627996 1.248125 27 6 0 4.002201 -0.102693 -0.818164 28 6 0 6.330503 -0.227953 0.702052 29 6 0 5.204143 0.298989 -1.375113 30 6 0 6.375552 0.238901 -0.615459 31 6 0 7.623701 0.653835 -1.186140 32 1 0 -1.536249 -2.013681 1.023211 33 1 0 -0.361596 1.030414 1.145500 34 1 0 -1.833014 0.414654 1.929554 35 1 0 -0.149579 -2.126560 -1.698721 36 1 0 -1.795151 -2.698602 -1.365845 37 1 0 -0.410395 -3.497922 -0.606822 38 1 0 -1.056845 1.213252 -1.356947 39 1 0 -2.821382 0.056142 -2.533926 40 1 0 -5.975932 -1.431713 0.973056 41 1 0 -5.224409 -0.316822 -3.103703 42 1 0 -3.499235 2.303515 2.295290 43 1 0 3.089967 -1.379076 3.194281 44 1 0 -2.689063 4.508813 -1.144072 45 1 0 5.108182 -0.996026 2.267358 46 1 0 3.089229 -0.058828 -1.398287 47 1 0 7.239685 -0.278195 1.289732 48 1 0 5.240039 0.660468 -2.396287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417743 0.000000 3 F 8.736625 4.677198 0.000000 4 O 4.623210 4.258280 6.295466 0.000000 5 N 5.099220 3.602079 6.180502 2.939984 0.000000 6 N 2.557090 5.302762 8.709150 3.123446 4.796144 7 N 5.967302 4.725416 6.518972 2.786003 1.353485 8 N 7.173832 4.964871 6.372672 4.795702 2.186438 9 N 9.345740 12.809143 15.783770 9.531815 11.050259 10 C 3.869028 2.879705 5.666304 1.408694 2.480467 11 C 2.834101 3.076588 6.358857 2.392052 3.842001 12 C 3.690747 2.945398 6.374824 2.407525 1.452482 13 C 5.022106 2.367087 4.131424 2.420078 2.912641 14 C 3.907782 4.086967 6.386122 2.814968 5.029791 15 C 1.746877 4.122688 7.829420 3.029059 4.310210 16 C 5.223005 1.354544 3.585071 3.732192 3.463633 17 C 6.261887 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229190 9.969032 4.402170 5.654827 19 C 6.521453 2.334567 2.343047 4.864207 4.500105 20 C 7.398979 4.104898 2.352475 4.138058 4.650951 21 C 5.973874 3.810587 6.091188 4.213085 1.340094 22 C 1.716314 5.985024 10.141181 5.146608 5.883810 23 C 7.483061 3.586152 1.342122 4.990892 4.980680 24 C 3.981809 7.608321 11.130761 5.192941 6.600621 25 C 7.102608 5.362072 6.591700 4.030131 2.090827 26 C 4.703768 8.694888 12.429724 6.560422 7.735990 27 C 4.972216 8.030487 11.074014 4.902453 6.657827 28 C 6.076776 9.967118 13.534387 7.478993 8.745924 29 C 6.288665 9.391242 12.295550 6.070282 7.804894 30 C 6.760813 10.283006 13.476587 7.271029 8.779432 31 C 8.190623 11.677208 14.741428 8.498587 10.016715 32 H 2.769237 2.321601 6.056540 3.303140 4.109174 33 H 3.306484 3.873903 7.430264 2.592346 2.073600 34 H 3.423002 2.290399 6.337534 3.353696 2.059856 35 H 4.374085 4.941993 6.946095 2.526167 5.194453 36 H 4.778493 3.909652 5.457755 3.101846 5.179749 37 H 3.805945 4.594044 7.069444 3.843611 5.940972 38 H 5.231916 4.596126 6.387199 0.976271 2.455633 39 H 6.478656 4.487160 4.492455 2.333643 3.858012 40 H 6.916792 2.572490 2.607777 5.834776 5.199821 41 H 8.356741 5.187733 2.591752 4.761156 5.447666 42 H 5.871853 3.444817 6.125432 4.887053 2.129260 43 H 2.452046 6.797037 11.099769 6.190828 6.710572 44 H 8.040157 6.362244 7.082365 4.626335 3.132084 45 H 4.433533 8.668792 12.662250 7.058670 7.992230 46 H 4.901229 7.412102 10.154341 3.969060 5.991527 47 H 6.775763 10.824228 14.525665 8.518814 9.656971 48 H 7.110880 9.867794 12.417616 6.219845 8.098825 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670781 12.634132 0.000000 10 C 3.222640 2.980637 4.501276 10.366701 0.000000 11 C 2.493144 4.460059 5.940995 10.043771 1.559572 12 C 3.562872 2.435465 3.608120 10.394834 1.545835 13 C 4.666821 3.413795 4.407081 11.812863 1.534896 14 C 3.026740 5.387659 7.028649 10.100161 2.552842 15 C 1.294509 4.904984 6.494618 8.864853 2.558650 16 C 5.506866 4.293179 4.675498 12.903347 2.568648 17 C 5.500776 3.694429 4.729766 12.216762 2.550087 18 C 1.380419 6.004564 7.746942 6.860198 4.439604 19 C 6.837160 5.211071 5.222582 14.203275 3.858652 20 C 6.833218 4.715186 5.267820 13.572726 3.841501 21 C 6.035780 2.196547 1.321441 12.223749 3.607111 22 C 2.310345 6.499840 7.948122 7.763297 4.817954 23 C 7.385054 5.360204 5.476399 14.483151 4.324182 24 C 2.458987 6.711179 8.584844 5.385872 5.546769 25 C 6.394660 1.319648 1.353653 11.696600 4.131089 26 C 3.742795 7.899376 9.661464 4.826413 6.834975 27 C 2.834358 6.492403 8.547488 4.827816 5.598374 28 C 4.877157 8.749899 10.577896 3.505768 7.930689 29 C 4.217644 7.498785 9.567357 3.506601 6.889038 30 C 5.070201 8.573654 10.537607 2.591244 7.957276 31 C 6.469863 9.704552 11.673136 1.157465 9.278288 32 H 3.325009 4.972104 6.096199 10.932758 2.140262 33 H 2.945201 2.741988 4.156933 9.416524 2.159468 34 H 4.039388 3.306868 3.916440 11.073480 2.190107 35 H 2.798502 5.294900 7.175585 9.317539 2.829826 36 H 4.063076 5.511925 6.989028 11.063083 2.770563 37 H 3.260644 6.391979 7.985916 10.147356 3.500255 38 H 3.785154 1.939530 4.073106 9.695212 1.941838 39 H 5.283135 3.548282 4.969607 11.525003 2.716204 40 H 7.563694 6.044644 5.772664 15.036527 4.718823 41 H 7.581036 5.292656 5.856649 13.993367 4.713445 42 H 6.381448 3.225871 2.149557 12.822544 4.015808 43 H 3.352698 7.361572 8.691965 7.729663 5.837568 44 H 7.104129 2.100440 2.149791 11.865701 4.966002 45 H 4.102056 8.321365 9.927802 5.627699 7.128973 46 H 2.454167 5.734634 7.876180 5.645875 4.812086 47 H 5.842125 9.705241 11.457150 3.487610 8.911075 48 H 4.846329 7.621332 9.751836 3.488859 7.211305 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076670 0.000000 15 C 1.508127 2.907445 3.876695 2.488326 0.000000 16 C 3.151633 3.094452 1.391814 3.823988 4.481742 17 C 3.571356 3.638558 1.393810 3.636540 4.924495 18 C 3.676960 4.442305 5.911485 4.281160 2.220128 19 C 4.429439 4.394266 2.446961 4.843547 5.816904 20 C 4.741256 4.799343 2.435528 4.689840 6.172158 21 C 4.906914 2.534533 3.630135 6.128937 5.435025 22 C 3.915957 4.588365 6.198482 4.752752 2.437039 23 C 5.062659 5.077192 2.789307 5.182695 6.521385 24 C 4.943722 5.557897 7.046797 5.336505 3.586237 25 C 5.647422 3.482278 4.228026 6.576756 6.158362 26 C 6.168887 6.702322 8.340935 6.600374 4.727594 27 C 5.221938 5.789598 7.053464 5.390270 4.121439 28 C 7.359259 7.823454 9.441750 7.676876 5.974095 29 C 6.582511 7.054480 8.321374 6.660315 5.505288 30 C 7.540190 7.980315 9.436507 7.705977 6.302365 31 C 8.919210 9.304560 10.739032 9.017144 7.717822 32 H 1.092570 2.819870 2.630470 2.149938 2.108218 33 H 2.801265 1.090904 3.464564 4.149150 2.583526 34 H 2.762394 1.088455 2.830491 4.234383 3.119116 35 H 2.165341 4.181710 3.547712 1.089622 2.745668 36 H 2.173326 4.243842 2.708308 1.091592 3.443731 37 H 2.164219 4.701729 4.016708 1.092077 2.717113 38 H 3.225799 2.420651 2.734212 3.779311 3.761189 39 H 3.766050 3.875919 2.128355 3.651251 4.959472 40 H 5.136662 5.075876 3.422149 5.617402 6.451580 41 H 5.627215 5.708558 3.420823 5.398475 7.033817 42 H 5.097113 2.872671 3.943411 6.407539 5.614304 43 H 4.949955 5.468422 7.200706 5.791720 3.496114 44 H 6.495967 4.465830 5.024068 7.292690 6.998827 45 H 6.352808 6.887994 8.610032 6.898605 4.855069 46 H 4.569973 5.179211 6.204770 4.639700 3.714100 47 H 8.297598 8.730647 10.426668 8.647338 6.869663 48 H 7.045088 7.476916 8.566677 6.994302 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633693 6.827453 0.000000 19 C 1.381746 2.781373 7.990719 0.000000 20 C 2.750576 1.389625 8.158220 2.421363 0.000000 21 C 3.761315 4.310896 6.813610 4.518733 4.991466 22 C 6.653461 7.303326 1.365162 8.000757 8.563184 23 C 2.360143 2.382209 8.643344 1.383950 1.382909 24 C 7.908484 7.807552 1.474511 9.259002 9.174055 25 C 4.884925 4.335531 7.259159 5.552318 5.060299 26 C 9.119638 9.163919 2.508819 10.482849 10.526055 27 C 8.102169 7.584408 2.482817 9.406172 8.956613 28 C 10.312646 10.156691 3.777597 11.669502 11.532985 29 C 9.421269 8.751549 3.760970 10.708800 10.114343 30 C 10.451520 9.975812 4.268980 11.775843 11.350073 31 C 11.800739 11.196994 5.702742 13.111166 12.562348 32 H 2.730163 3.848706 4.308639 3.954469 4.809368 33 H 4.129681 4.489621 3.621861 5.458311 5.741268 34 H 2.886225 4.123277 4.772282 4.158201 5.112104 35 H 4.556614 3.852611 4.095666 5.578572 5.003821 36 H 3.369188 3.012592 5.347117 4.151956 3.854500 37 H 4.537838 4.636411 4.297592 5.499072 5.579841 38 H 4.018981 2.901436 4.941867 5.074524 4.220434 39 H 3.346728 1.082510 6.629616 3.863828 2.145743 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833553 2.163827 8.933085 3.395038 1.083093 42 H 3.700223 4.808432 7.078007 4.385719 5.369779 43 H 7.573010 8.342657 2.208949 8.908605 9.588884 44 H 5.769253 4.883564 7.970889 6.332159 5.513940 45 H 9.243977 9.555132 2.738249 10.607686 10.889880 46 H 7.337871 6.623264 2.669538 8.598751 7.985514 47 H 11.244611 11.186998 4.651642 12.609354 12.561422 48 H 9.757879 8.831059 4.627893 10.992460 10.162614 21 22 23 24 25 21 C 0.000000 22 C 6.878608 0.000000 23 C 5.059387 8.842059 0.000000 24 C 7.796853 2.536421 9.799519 0.000000 25 C 2.090657 7.685067 5.603401 7.941569 0.000000 26 C 8.858068 3.024206 11.097968 1.399388 9.079946 27 C 7.926373 3.767807 9.757163 1.398642 7.711882 28 C 9.884350 4.405457 12.201773 2.419769 9.893041 29 C 9.055942 4.948759 10.991043 2.419812 8.649292 30 C 9.976875 5.208544 12.156846 2.794629 9.699891 31 C 11.201760 6.618672 13.431954 4.228408 10.773451 32 H 4.947212 4.215795 4.824632 5.691175 6.037780 33 H 3.195669 3.839079 6.118456 4.637751 3.873896 34 H 2.645966 4.605489 5.097894 6.031646 4.138473 35 H 6.406640 4.861288 5.736616 4.900051 6.528372 36 H 6.159556 5.777529 4.329353 6.398918 6.583049 37 H 7.008446 4.625871 5.935970 5.362750 7.594563 38 H 3.697146 5.684934 5.120549 5.623536 3.160192 39 H 4.698331 7.295131 3.367642 7.440002 4.283000 40 H 5.025301 8.494597 2.159903 9.968126 6.297050 41 H 5.777225 9.439753 2.140102 9.853649 5.528271 42 H 1.080585 6.936353 5.163030 8.177401 3.149564 43 H 7.617177 1.079287 9.813023 2.940811 8.493925 44 H 3.135119 8.509985 6.189966 8.513110 1.080679 45 H 9.031833 2.727616 11.339847 2.159958 9.481652 46 H 7.302224 4.030899 8.852327 2.142500 6.975126 47 H 10.748650 5.065561 13.191739 3.402125 10.819636 48 H 9.362491 5.889193 11.143570 3.402376 8.723465 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806690 6.141414 8.073274 7.518862 8.387846 33 H 5.731821 4.917584 6.823805 6.153529 7.008326 34 H 7.067742 6.470497 8.280260 7.775332 8.595844 35 H 6.224255 4.701989 7.166580 5.886455 7.024685 36 H 7.680909 6.375578 8.741084 7.614181 8.715067 37 H 6.504460 5.571647 7.605626 6.821278 7.746805 38 H 6.955627 5.255088 7.803169 6.327415 7.532575 39 H 8.826253 7.037781 9.711295 8.112390 9.396676 40 H 11.132496 10.224379 12.368137 11.554364 12.564772 41 H 11.230628 9.507885 12.165840 10.588765 11.876838 42 H 9.168005 8.470831 10.274749 9.656022 10.499834 43 H 2.913651 4.308252 4.247041 5.307071 5.284604 44 H 9.651685 8.132971 10.353632 8.948670 10.033884 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327264 3.265162 0.000000 34 H 9.959629 2.608896 1.777350 0.000000 35 H 8.271470 3.056879 4.254531 4.738787 0.000000 36 H 9.999296 2.498747 4.718845 4.533592 1.773682 37 H 9.061975 2.475384 4.855805 4.874966 1.772259 38 H 8.700230 4.038326 2.603659 3.470056 3.477684 39 H 10.548627 4.311492 4.531880 4.585637 3.549688 40 H 13.927013 4.477945 6.132910 4.635487 6.447294 41 H 13.026633 5.789066 6.596797 6.113126 5.568037 42 H 11.771215 4.910161 3.575973 2.545163 6.840898 43 H 6.623863 5.149577 4.681499 5.390059 5.915645 44 H 11.009802 6.969148 4.770587 5.190582 7.126345 45 H 4.580015 6.836080 5.939991 7.091144 6.682211 46 H 4.595034 5.574957 4.423290 5.960469 3.854303 47 H 2.673218 8.949858 7.714449 9.121583 8.182208 48 H 2.673265 8.047492 6.637728 8.294661 6.107545 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814120 0.000000 39 H 3.163254 4.707225 2.416149 0.000000 40 H 4.955239 6.143325 6.051626 4.946092 0.000000 41 H 4.522482 6.287174 4.770836 2.497656 4.292754 42 H 6.428763 7.184696 4.526894 5.369497 4.672715 43 H 6.811775 5.584839 6.680560 8.355612 9.334192 44 H 7.266023 8.341989 3.683772 4.666421 7.111652 45 H 7.984669 6.706346 7.484921 9.329382 11.167929 46 H 5.552173 4.970025 4.337030 6.019819 9.470229 47 H 9.723103 8.513946 8.835255 10.768343 13.269643 48 H 7.863782 7.240290 6.405978 8.085213 11.896542 41 42 43 44 45 41 H 0.000000 42 H 6.244319 0.000000 43 H 10.484362 7.601792 0.000000 44 H 5.792658 4.165204 9.321252 0.000000 45 H 11.664993 9.218209 2.253687 10.135982 0.000000 46 H 8.490677 7.913977 4.778570 7.369982 4.288527 47 H 13.215802 11.090571 4.696744 11.287998 2.452415 48 H 10.533765 10.054124 6.327480 8.902161 4.950853 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994796989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2767 1512. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 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 0.000000807 -0.000002912 -0.000001667 2 9 0.000000440 -0.000002225 -0.000000243 3 9 -0.000000440 0.000001299 0.000000271 4 8 -0.000000309 0.000001439 0.000000779 5 7 0.000000267 -0.000000533 0.000002529 6 7 -0.000000155 -0.000000203 -0.000001486 7 7 -0.000000763 0.000000339 0.000004093 8 7 -0.000000253 -0.000000702 0.000005390 9 7 -0.000000406 0.000002181 -0.000000549 10 6 -0.000000270 -0.000000106 0.000000142 11 6 0.000000046 -0.000000229 -0.000001769 12 6 0.000000238 -0.000001412 0.000001400 13 6 -0.000000020 0.000000325 0.000000638 14 6 -0.000000182 0.000001230 -0.000002368 15 6 0.000000274 -0.000001030 -0.000002013 16 6 0.000000553 -0.000000473 -0.000000668 17 6 -0.000000195 0.000001821 0.000000753 18 6 0.000000850 -0.000001038 -0.000001239 19 6 -0.000000307 -0.000000491 -0.000000304 20 6 -0.000000319 0.000002257 0.000000438 21 6 0.000000245 -0.000001860 0.000003779 22 6 0.000000332 -0.000002703 -0.000002307 23 6 -0.000000048 0.000000917 0.000000893 24 6 -0.000000050 -0.000000498 -0.000001428 25 6 0.000000387 0.000000049 0.000004481 26 6 -0.000000019 -0.000001254 -0.000001821 27 6 -0.000000131 0.000000889 -0.000000464 28 6 0.000000280 -0.000000433 -0.000001872 29 6 -0.000000229 0.000001787 -0.000000843 30 6 -0.000000159 0.000000832 -0.000000644 31 6 -0.000000191 0.000001663 -0.000001008 32 1 0.000000250 -0.000001313 -0.000001851 33 1 0.000000237 -0.000001368 0.000001360 34 1 0.000000459 -0.000002223 0.000001005 35 1 -0.000000258 0.000001855 -0.000002355 36 1 -0.000000213 0.000001446 -0.000002619 37 1 0.000000087 0.000000597 -0.000003860 38 1 -0.000000417 0.000001432 0.000001681 39 1 -0.000000658 0.000002799 0.000000670 40 1 0.000000322 -0.000001344 -0.000000229 41 1 -0.000000614 0.000003348 0.000000861 42 1 0.000000462 -0.000002844 0.000003503 43 1 0.000000644 -0.000003570 -0.000002131 44 1 -0.000000509 0.000001275 0.000005904 45 1 0.000000556 -0.000002389 -0.000002105 46 1 -0.000000354 0.000001691 -0.000000726 47 1 0.000000251 -0.000001199 -0.000001767 48 1 -0.000000517 0.000002880 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005904 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000108 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 72 149 DE= 8.82D-11 DEPred=-2.45D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.13386972D-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: 0.42952 0.57048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 -0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92420 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 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0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D86 -3.13376 0.00000 -0.00000 0.00000 -0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D89 -3.03196 -0.00000 -0.00004 0.00000 -0.00004 -3.03200 D90 0.11032 -0.00000 -0.00004 0.00000 -0.00004 0.11028 D91 0.11485 -0.00000 -0.00004 0.00000 -0.00004 0.11481 D92 -3.02606 -0.00000 -0.00004 0.00000 -0.00004 -3.02610 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13584 D102 0.01306 -0.00000 -0.00000 0.00000 -0.00000 0.01306 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12921 -0.00000 -0.00000 0.00000 -0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.117335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742077 2.564969 2 9 0 -3.544097 -1.096305 1.742071 3 9 0 -7.012062 -1.095466 -1.396304 4 8 0 -0.865230 0.259260 -1.277708 5 7 0 -2.115872 2.041385 0.698001 6 7 0 1.541442 -1.027591 0.241461 7 7 0 -1.825201 2.732965 -0.428564 8 7 0 -3.466577 3.760631 0.715325 9 7 0 8.631459 0.989078 -1.646315 10 6 0 -1.554563 -0.222012 -0.147392 11 6 0 -0.891109 -1.573625 0.259099 12 6 0 -1.418866 0.803655 1.001172 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807396 -2.533727 -0.931427 15 6 0 0.474804 -1.398863 0.874069 16 6 0 -3.958747 -0.882446 0.470410 17 6 0 -3.520396 -0.262425 -1.771218 18 6 0 2.647328 -0.984035 1.066493 19 6 0 -5.295154 -1.103961 0.198068 20 6 0 -4.854914 -0.471520 -2.097407 21 6 0 -3.096836 2.668749 1.361307 22 6 0 2.403785 -1.338304 2.362196 23 6 0 -5.719126 -0.888648 -1.101626 24 6 0 3.943463 -0.568810 0.499214 25 6 0 -2.662893 3.751176 -0.373886 26 6 0 5.124097 -0.627955 1.248141 27 6 0 4.002210 -0.102734 -0.818178 28 6 0 6.330495 -0.227914 0.702068 29 6 0 5.204153 0.298946 -1.375127 30 6 0 6.375554 0.238898 -0.615458 31 6 0 7.623704 0.653831 -1.186137 32 1 0 -1.536249 -2.013687 1.023199 33 1 0 -0.361594 1.030409 1.145499 34 1 0 -1.833010 0.414648 1.929554 35 1 0 -0.149580 -2.126551 -1.698734 36 1 0 -1.795150 -2.698598 -1.365859 37 1 0 -0.410391 -3.497918 -0.606841 38 1 0 -1.056852 1.213256 -1.356947 39 1 0 -2.821389 0.056152 -2.533926 40 1 0 -5.975930 -1.431721 0.973056 41 1 0 -5.224416 -0.316810 -3.103699 42 1 0 -3.499218 2.303515 2.295308 43 1 0 3.089961 -1.379081 3.194279 44 1 0 -2.689068 4.508818 -1.144056 45 1 0 5.108167 -0.995949 2.267386 46 1 0 3.089244 -0.058899 -1.398313 47 1 0 7.239671 -0.278124 1.289761 48 1 0 5.240056 0.660393 -2.396312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099214 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123449 4.796143 7 N 5.967299 4.725416 6.518967 2.786002 1.353485 8 N 7.173823 4.964880 6.372685 4.795705 2.186438 9 N 9.345741 12.809143 15.783776 9.531822 11.050262 10 C 3.869024 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842002 12 C 3.690741 2.945400 6.374825 2.407525 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912642 14 C 3.907785 4.086967 6.386125 2.814966 5.029791 15 C 1.746877 4.122685 7.829419 3.029060 4.310209 16 C 5.222998 1.354544 3.585071 3.732191 3.463636 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229186 9.969032 4.402173 5.654824 19 C 6.521446 2.334567 2.343047 4.864207 4.500107 20 C 7.398976 4.104898 2.352475 4.138058 4.650952 21 C 5.973863 3.810597 6.091201 4.213087 1.340094 22 C 1.716314 5.985016 10.141177 5.146608 5.883803 23 C 7.483056 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608317 11.130763 5.192945 6.600619 25 C 7.102602 5.362076 6.591703 4.030132 2.090827 26 C 4.703768 8.694878 12.429723 6.560420 7.735967 27 C 4.972216 8.030492 11.074021 4.902467 6.657850 28 C 6.076777 9.967110 13.534388 7.478992 8.745905 29 C 6.288666 9.391247 12.295558 6.070295 7.804916 30 C 6.760814 10.283004 13.476591 7.271035 8.779433 31 C 8.190624 11.677207 14.741434 8.498593 10.016718 32 H 2.769236 2.321599 6.056539 3.303139 4.109176 33 H 3.306478 3.873904 7.430265 2.592345 2.073600 34 H 3.422994 2.290403 6.337535 3.353696 2.059856 35 H 4.374089 4.941993 6.946097 2.526165 5.194452 36 H 4.778495 3.909653 5.457759 3.101845 5.179751 37 H 3.805949 4.594045 7.069448 3.843609 5.940973 38 H 5.231917 4.596125 6.387195 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333644 3.858012 40 H 6.916784 2.572489 2.607778 5.834776 5.199824 41 H 8.356738 5.187733 2.591753 4.761155 5.447665 42 H 5.871839 3.444831 6.125451 4.887056 2.129260 43 H 2.452045 6.797028 11.099764 6.190829 6.710565 44 H 8.040153 6.362248 7.082366 4.626336 3.132084 45 H 4.433533 8.668777 12.662247 7.058663 7.992190 46 H 4.901230 7.412113 10.154352 3.969085 5.991574 47 H 6.775763 10.824216 14.525663 8.518809 9.656940 48 H 7.110881 9.867803 12.417626 6.219863 8.098863 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670792 12.634133 0.000000 10 C 3.222641 2.980635 4.501279 10.366705 0.000000 11 C 2.493144 4.460058 5.940998 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394836 1.545835 13 C 4.666822 3.413792 4.407089 11.812867 1.534896 14 C 3.026740 5.387657 7.028654 10.100159 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506865 4.293177 4.675508 12.903349 2.568647 17 C 5.500779 3.694424 4.729775 12.216769 2.550087 18 C 1.380419 6.004565 7.746936 6.860199 4.439605 19 C 6.837161 5.211069 5.222595 14.203278 3.858652 20 C 6.833220 4.715180 5.267831 13.572734 3.841501 21 C 6.035778 2.196547 1.321441 12.223747 3.607114 22 C 2.310345 6.499838 7.948111 7.763299 4.817952 23 C 7.385056 5.360200 5.476411 14.483157 4.324182 24 C 2.458987 6.711182 8.584838 5.385873 5.546770 25 C 6.394662 1.319648 1.353653 11.696608 4.131091 26 C 3.742797 7.899358 9.661432 4.826413 6.834969 27 C 2.834356 6.492434 8.547514 4.827817 5.598385 28 C 4.877158 8.749886 10.577868 3.505768 7.930685 29 C 4.217642 7.498816 9.567382 3.506602 6.889047 30 C 5.070201 8.573662 10.537605 2.591244 7.957279 31 C 6.469863 9.704562 11.673136 1.157465 9.278291 32 H 3.325009 4.972104 6.096204 10.932758 2.140262 33 H 2.945198 2.741991 4.156932 9.416525 2.159467 34 H 4.039386 3.306868 3.916439 11.073479 2.190108 35 H 2.798505 5.294897 7.175588 9.317539 2.829825 36 H 4.063077 5.511923 6.989036 11.063083 2.770564 37 H 3.260642 6.391977 7.985921 10.147349 3.500255 38 H 3.785161 1.939529 4.073108 9.695224 1.941838 39 H 5.283140 3.548276 4.969614 11.525014 2.716205 40 H 7.563692 6.044642 5.772677 15.036529 4.718822 41 H 7.581039 5.292649 5.856660 13.993377 4.713444 42 H 6.381443 3.225870 2.149557 12.822537 4.015813 43 H 3.352698 7.361570 8.691952 7.729666 5.837566 44 H 7.104132 2.100440 2.149791 11.865714 4.966003 45 H 4.102060 8.321330 9.927748 5.627698 7.128963 46 H 2.454162 5.734691 7.876234 5.645876 4.812105 47 H 5.842127 9.705215 11.457106 3.487610 8.911067 48 H 4.846326 7.621380 9.751883 3.488860 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481740 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442301 5.911484 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689841 6.172157 21 C 4.906917 2.534533 3.630143 6.128941 5.435023 22 C 3.915957 4.588358 6.198478 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557894 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168890 6.702303 8.340931 6.600386 4.727596 27 C 5.221936 5.789615 7.053473 5.390257 4.121437 28 C 7.359261 7.823439 9.441747 7.676886 5.974097 29 C 6.582509 7.054496 8.321382 6.660303 5.505287 30 C 7.540191 7.980315 9.436510 7.705975 6.302365 31 C 8.919210 9.304561 10.739035 9.017142 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745670 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779309 3.761192 39 H 3.766051 3.875919 2.128356 3.651253 4.959474 40 H 5.136661 5.075877 3.422148 5.617403 6.451577 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097117 2.872670 3.943422 6.407546 5.614300 43 H 4.949954 5.468415 7.200702 5.791722 3.496114 44 H 6.495968 4.465831 5.024069 7.292691 6.998828 45 H 6.352813 6.887963 8.610025 6.898627 4.855072 46 H 4.569969 5.179246 6.204785 4.639672 3.714097 47 H 8.297600 8.730624 10.426663 8.647353 6.869664 48 H 7.045085 7.476942 8.566690 6.994281 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381746 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761326 4.310904 6.813602 4.518746 4.991476 22 C 6.653455 7.303324 1.365162 8.000751 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908483 7.807555 1.474511 9.259001 9.174058 25 C 4.884928 4.335532 7.259157 5.552322 5.060301 26 C 9.119632 9.163919 2.508819 10.482844 10.526055 27 C 8.102175 7.584418 2.482817 9.406178 8.956622 28 C 10.312641 10.156692 3.777598 11.669498 11.532987 29 C 9.421275 8.751559 3.760970 10.708806 10.114353 30 C 10.451521 9.975818 4.268980 11.775845 11.350079 31 C 11.800740 11.197001 5.702742 13.111169 12.562354 32 H 2.730161 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621856 5.458312 5.741268 34 H 2.886227 4.123277 4.772277 4.158203 5.112105 35 H 4.556615 3.852612 4.095670 5.578574 5.003822 36 H 3.369190 3.012595 5.347119 4.151959 3.854503 37 H 4.537840 4.636413 4.297592 5.499075 5.579844 38 H 4.018979 2.901431 4.941872 5.074521 4.220429 39 H 3.346728 1.082510 6.629621 3.863828 2.145743 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700239 4.808444 7.077994 4.385738 5.369794 43 H 7.573003 8.342655 2.208949 8.908598 9.588881 44 H 5.769255 4.883564 7.970889 6.332161 5.513940 45 H 9.243967 9.555129 2.738250 10.607678 10.889878 46 H 7.337883 6.623279 2.669538 8.598762 7.985527 47 H 11.244603 11.186996 4.651642 12.609347 12.561421 48 H 9.757890 8.831073 4.627893 10.992470 10.162627 21 22 23 24 25 21 C 0.000000 22 C 6.878596 0.000000 23 C 5.059399 8.842055 0.000000 24 C 7.796845 2.536421 9.799521 0.000000 25 C 2.090657 7.685061 5.603403 7.941568 0.000000 26 C 8.858036 3.024205 11.097966 1.399388 9.079921 27 C 7.926394 3.767808 9.757171 1.398642 7.711914 28 C 9.884322 4.405457 12.201773 2.419770 9.893020 29 C 9.055962 4.948761 10.991051 2.419813 8.649322 30 C 9.976871 5.208545 12.156850 2.794629 9.699896 31 C 11.201757 6.618673 13.431959 4.228409 10.773457 32 H 4.947217 4.215794 4.824630 5.691174 6.037783 33 H 3.195666 3.839072 6.118456 4.637747 3.873897 34 H 2.645965 4.605480 5.097895 6.031642 4.138473 35 H 6.406643 4.861292 5.736618 4.900054 6.528372 36 H 6.159564 5.777530 4.329356 6.398920 6.583052 37 H 7.008450 4.625873 5.935973 5.362749 7.594563 38 H 3.697148 5.684936 5.120545 5.623544 3.160192 39 H 4.698337 7.295133 3.367642 7.440009 4.283000 40 H 5.025314 8.494590 2.159903 9.968124 6.297054 41 H 5.777235 9.439752 2.140102 9.853653 5.528272 42 H 1.080585 6.936336 5.163048 8.177389 3.149564 43 H 7.617162 1.079287 9.813018 2.940812 8.493918 44 H 3.135119 8.509981 6.189967 8.513113 1.080679 45 H 9.031781 2.727614 11.339843 2.159958 9.481608 46 H 7.302270 4.030901 8.852338 2.142500 6.975185 47 H 10.748607 5.065560 13.191736 3.402125 10.819600 48 H 9.362530 5.889196 11.143582 3.402376 8.723517 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731798 4.917603 6.823786 6.153546 7.008325 34 H 7.067722 6.470511 8.280243 7.775344 8.595842 35 H 6.224270 4.701976 7.166592 5.886443 7.024686 36 H 7.680921 6.375567 8.741094 7.614171 8.715067 37 H 6.504476 5.571623 7.605637 6.821257 7.746800 38 H 6.955622 5.255113 7.803167 6.327438 7.532586 39 H 8.826255 7.037794 9.711299 8.112403 9.396684 40 H 11.132489 10.224383 12.368132 11.554368 12.564772 41 H 11.230630 9.507895 12.165843 10.588775 11.876846 42 H 9.167968 8.470847 10.274717 9.656037 10.499825 43 H 2.913650 4.308256 4.247042 5.307075 5.284607 44 H 9.651662 8.133007 10.353613 8.948706 10.033892 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327264 3.265164 0.000000 34 H 9.959628 2.608900 1.777350 0.000000 35 H 8.271470 3.056879 4.254528 4.738788 0.000000 36 H 9.999295 2.498746 4.718845 4.533595 1.773682 37 H 9.061969 2.475384 4.855803 4.874969 1.772259 38 H 8.700241 4.038326 2.603662 3.470056 3.477682 39 H 10.548636 4.311492 4.531880 4.585637 3.549691 40 H 13.927014 4.477943 6.132911 4.635488 6.447295 41 H 13.026641 5.789064 6.596796 6.113126 5.568038 42 H 11.771207 4.910168 3.575968 2.545161 6.840902 43 H 6.623866 5.149575 4.681492 5.390049 5.915649 44 H 11.009812 6.969150 4.770589 5.190582 7.126344 45 H 4.580014 6.836085 5.939953 7.091111 6.682236 46 H 4.595034 5.574953 4.423330 5.960498 3.854272 47 H 2.673218 8.949861 7.714422 9.121558 8.182226 48 H 2.673265 8.047488 6.637756 8.294684 6.107523 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814118 0.000000 39 H 3.163257 4.707227 2.416145 0.000000 40 H 4.955242 6.143328 6.051623 4.946092 0.000000 41 H 4.522485 6.287177 4.770831 2.497655 4.292754 42 H 6.428774 7.184703 4.526896 5.369506 4.672734 43 H 6.811776 5.584840 6.680563 8.355613 9.334183 44 H 7.266025 8.341989 3.683772 4.666420 7.111654 45 H 7.984690 6.706378 7.484908 9.329382 11.167918 46 H 5.552150 4.969982 4.337073 6.019837 9.470238 47 H 9.723117 8.513966 8.835247 10.768345 13.269635 48 H 7.863763 7.240256 6.406012 8.085229 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244333 0.000000 43 H 10.484360 7.601772 0.000000 44 H 5.792657 4.165204 9.321248 0.000000 45 H 11.664993 9.218152 2.253680 10.135939 0.000000 46 H 8.490689 7.914017 4.778575 7.370045 4.288527 47 H 13.215803 11.090524 4.696742 11.287964 2.452414 48 H 10.533779 10.054156 6.327485 8.902220 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993343803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000639 -0.000002918 -0.000001980 2 9 0.000000425 -0.000002164 -0.000000375 3 9 -0.000000285 0.000001309 0.000000340 4 8 -0.000000287 0.000001449 0.000000624 5 7 0.000000242 -0.000000890 0.000002763 6 7 -0.000000165 -0.000000279 -0.000001366 7 7 -0.000000327 0.000000285 0.000003944 8 7 -0.000000078 -0.000000848 0.000005108 9 7 -0.000000254 0.000002242 -0.000000677 10 6 -0.000000016 0.000000066 0.000000201 11 6 0.000000182 -0.000000354 -0.000001512 12 6 0.000000162 -0.000001185 0.000001373 13 6 -0.000000038 0.000000385 0.000000374 14 6 -0.000000124 0.000001094 -0.000002523 15 6 0.000000309 -0.000000981 -0.000001813 16 6 0.000000227 -0.000000675 -0.000000124 17 6 -0.000000395 0.000001856 0.000000500 18 6 0.000000459 -0.000001119 -0.000001512 19 6 -0.000000049 -0.000000455 -0.000000128 20 6 -0.000000392 0.000002203 0.000000575 21 6 0.000000274 -0.000001750 0.000003684 22 6 0.000000491 -0.000002666 -0.000002024 23 6 -0.000000168 0.000000996 0.000000465 24 6 0.000000026 -0.000000461 -0.000001465 25 6 -0.000000190 0.000000343 0.000004886 26 6 0.000000338 -0.000001279 -0.000001731 27 6 -0.000000104 0.000001093 -0.000000843 28 6 0.000000268 -0.000000495 -0.000001887 29 6 -0.000000137 0.000001800 -0.000000594 30 6 -0.000000025 0.000000927 -0.000000918 31 6 -0.000000722 0.000001474 -0.000000647 32 1 0.000000271 -0.000001265 -0.000001880 33 1 0.000000187 -0.000001376 0.000001341 34 1 0.000000428 -0.000002269 0.000000970 35 1 -0.000000276 0.000001893 -0.000002325 36 1 -0.000000219 0.000001458 -0.000002619 37 1 0.000000025 0.000000640 -0.000003834 38 1 -0.000000364 0.000001429 0.000001699 39 1 -0.000000570 0.000002773 0.000000743 40 1 0.000000291 -0.000001351 -0.000000232 41 1 -0.000000632 0.000003328 0.000000881 42 1 0.000000404 -0.000002825 0.000003532 43 1 0.000000746 -0.000003565 -0.000002102 44 1 -0.000000441 0.000001205 0.000005861 45 1 0.000000533 -0.000002492 -0.000002120 46 1 -0.000000332 0.000001751 -0.000000628 47 1 0.000000231 -0.000001291 -0.000001802 48 1 -0.000000569 0.000002954 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000087 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= -3.87D-11 DEPred=-3.12D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.47175375D-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: 0.42119 0.57881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 0.00000 2.55772 R8 2.74479 0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 -0.00000 0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 -0.00000 1.95744 A7 1.79613 0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 0.00000 -0.00000 0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 0.00000 2.03056 A30 1.92421 0.00000 -0.00000 0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 -0.00000 0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 0.00000 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3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.765038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742077 2.564972 2 9 0 -3.544098 -1.096299 1.742073 3 9 0 -7.012061 -1.095467 -1.396304 4 8 0 -0.865229 0.259256 -1.277708 5 7 0 -2.115871 2.041386 0.697996 6 7 0 1.541442 -1.027591 0.241464 7 7 0 -1.825197 2.732964 -0.428570 8 7 0 -3.466577 3.760631 0.715312 9 7 0 8.631455 0.989086 -1.646315 10 6 0 -1.554563 -0.222013 -0.147391 11 6 0 -0.891109 -1.573625 0.259104 12 6 0 -1.418866 0.803657 1.001171 13 6 0 -3.034122 -0.459191 -0.479889 14 6 0 -0.807397 -2.533731 -0.931419 15 6 0 0.474804 -1.398862 0.874073 16 6 0 -3.958747 -0.882444 0.470412 17 6 0 -3.520395 -0.262429 -1.771218 18 6 0 2.647328 -0.984036 1.066494 19 6 0 -5.295154 -1.103958 0.198069 20 6 0 -4.854912 -0.471524 -2.097408 21 6 0 -3.096837 2.668751 1.361298 22 6 0 2.403786 -1.338304 2.362199 23 6 0 -5.719125 -0.888649 -1.101625 24 6 0 3.943462 -0.568810 0.499215 25 6 0 -2.662890 3.751174 -0.373896 26 6 0 5.124101 -0.627979 1.248132 27 6 0 4.002204 -0.102708 -0.818169 28 6 0 6.330499 -0.227936 0.702059 29 6 0 5.204146 0.298974 -1.375117 30 6 0 6.375552 0.238901 -0.615457 31 6 0 7.623701 0.653836 -1.186137 32 1 0 -1.536249 -2.013685 1.023205 33 1 0 -0.361593 1.030411 1.145497 34 1 0 -1.833011 0.414652 1.929553 35 1 0 -0.149580 -2.126557 -1.698728 36 1 0 -1.795151 -2.698602 -1.365851 37 1 0 -0.410393 -3.497921 -0.606831 38 1 0 -1.056849 1.213252 -1.356949 39 1 0 -2.821387 0.056146 -2.533926 40 1 0 -5.975931 -1.431716 0.973058 41 1 0 -5.224414 -0.316817 -3.103700 42 1 0 -3.499222 2.303519 2.295298 43 1 0 3.089963 -1.379080 3.194280 44 1 0 -2.689062 4.508815 -1.144067 45 1 0 5.108175 -0.995995 2.267370 46 1 0 3.089234 -0.058856 -1.398296 47 1 0 7.239678 -0.278166 1.289745 48 1 0 5.240045 0.660440 -2.396295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417738 0.000000 3 F 8.736622 4.677198 0.000000 4 O 4.623210 4.258279 6.295465 0.000000 5 N 5.099218 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709151 3.123447 4.796142 7 N 5.967302 4.725417 6.518969 2.786002 1.353485 8 N 7.173828 4.964878 6.372681 4.795703 2.186438 9 N 9.345740 12.809141 15.783773 9.531817 11.050256 10 C 3.869026 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690745 2.945400 6.374825 2.407525 1.452483 13 C 5.022104 2.367086 4.131424 2.420078 2.912642 14 C 3.907783 4.086967 6.386124 2.814966 5.029791 15 C 1.746877 4.122686 7.829419 3.029060 4.310209 16 C 5.223001 1.354544 3.585071 3.732191 3.463635 17 C 6.261885 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229187 9.969032 4.402172 5.654824 19 C 6.521449 2.334567 2.343047 4.864207 4.500107 20 C 7.398977 4.104898 2.352475 4.138058 4.650952 21 C 5.973869 3.810595 6.091197 4.213086 1.340094 22 C 1.716314 5.985019 10.141178 5.146608 5.883806 23 C 7.483058 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608317 11.130761 5.192943 6.600617 25 C 7.102606 5.362075 6.591703 4.030131 2.090827 26 C 4.703768 8.694882 12.429724 6.560422 7.735978 27 C 4.972216 8.030488 11.074017 4.902458 6.657833 28 C 6.076777 9.967113 13.534387 7.478992 8.745913 29 C 6.288666 9.391242 12.295553 6.070287 7.804899 30 C 6.760814 10.283003 13.476589 7.271031 8.779429 31 C 8.190623 11.677205 14.741431 8.498589 10.016712 32 H 2.769237 2.321599 6.056539 3.303139 4.109176 33 H 3.306482 3.873904 7.430265 2.592345 2.073600 34 H 3.422999 2.290402 6.337535 3.353696 2.059856 35 H 4.374087 4.941992 6.946096 2.526166 5.194452 36 H 4.778493 3.909652 5.457757 3.101846 5.179751 37 H 3.805946 4.594044 7.069447 3.843609 5.940973 38 H 5.231918 4.596125 6.387197 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333643 3.858012 40 H 6.916787 2.572489 2.607778 5.834776 5.199824 41 H 8.356740 5.187733 2.591753 4.761155 5.447665 42 H 5.871846 3.444827 6.125445 4.887055 2.129260 43 H 2.452045 6.797031 11.099766 6.190829 6.710568 44 H 8.040156 6.362247 7.082366 4.626336 3.132084 45 H 4.433533 8.668785 12.662248 7.058668 7.992212 46 H 4.901230 7.412105 10.154346 3.969070 5.991542 47 H 6.775763 10.824222 14.525664 8.518812 9.656955 48 H 7.110880 9.867796 12.417620 6.219852 8.098836 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944916 2.249154 0.000000 9 N 7.609139 10.670782 12.634126 0.000000 10 C 3.222640 2.980636 4.501278 10.366702 0.000000 11 C 2.493144 4.460059 5.940997 10.043771 1.559572 12 C 3.562870 2.435465 3.608121 10.394832 1.545835 13 C 4.666821 3.413793 4.407087 11.812864 1.534896 14 C 3.026741 5.387657 7.028652 10.100161 2.552841 15 C 1.294509 4.904984 6.494617 8.864853 2.558650 16 C 5.506865 4.293178 4.675505 12.903346 2.568648 17 C 5.500777 3.694426 4.729772 12.216765 2.550087 18 C 1.380419 6.004563 7.746937 6.860198 4.439604 19 C 6.837160 5.211070 5.222591 14.203276 3.858652 20 C 6.833219 4.715182 5.267827 13.572730 3.841501 21 C 6.035777 2.196547 1.321441 12.223742 3.607113 22 C 2.310345 6.499839 7.948115 7.763298 4.817953 23 C 7.385055 5.360202 5.476407 14.483154 4.324182 24 C 2.458987 6.711178 8.584837 5.385872 5.546769 25 C 6.394659 1.319648 1.353653 11.696598 4.131090 26 C 3.742796 7.899368 9.661447 4.826412 6.834972 27 C 2.834357 6.492413 8.547493 4.827816 5.598378 28 C 4.877157 8.749892 10.577879 3.505768 7.930687 29 C 4.217643 7.498794 9.567361 3.506601 6.889041 30 C 5.070201 8.573654 10.537601 2.591244 7.957276 31 C 6.469863 9.704553 11.673130 1.157465 9.278288 32 H 3.325009 4.972104 6.096202 10.932758 2.140262 33 H 2.945198 2.741990 4.156932 9.416520 2.159467 34 H 4.039386 3.306868 3.916439 11.073476 2.190108 35 H 2.798505 5.294897 7.175586 9.317541 2.829825 36 H 4.063077 5.511924 6.989034 11.063084 2.770564 37 H 3.260643 6.391978 7.985919 10.147353 3.500255 38 H 3.785157 1.939529 4.073107 9.695217 1.941838 39 H 5.283138 3.548278 4.969611 11.525009 2.716205 40 H 7.563692 6.044644 5.772673 15.036527 4.718823 41 H 7.581037 5.292652 5.856656 13.993372 4.713445 42 H 6.381443 3.225870 2.149557 12.822534 4.015811 43 H 3.352698 7.361571 8.691957 7.729664 5.837567 44 H 7.104129 2.100440 2.149791 11.865701 4.966003 45 H 4.102058 8.321350 9.927777 5.627698 7.128969 46 H 2.454165 5.734654 7.876197 5.645875 4.812093 47 H 5.842125 9.705229 11.457127 3.487609 8.911071 48 H 4.846328 7.621347 9.751849 3.488860 7.211310 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151632 3.094452 1.391814 3.823988 4.481741 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442302 5.911484 4.281161 2.220129 19 C 4.429438 4.394266 2.446961 4.843548 5.816903 20 C 4.741256 4.799343 2.435528 4.689841 6.172157 21 C 4.906916 2.534533 3.630140 6.128940 5.435024 22 C 3.915957 4.588361 6.198480 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182696 6.521385 24 C 4.943722 5.557894 7.046797 5.336506 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168888 6.702312 8.340933 6.600380 4.727595 27 C 5.221937 5.789602 7.053467 5.390266 4.121438 28 C 7.359260 7.823445 9.441748 7.676881 5.974096 29 C 6.582510 7.054483 8.321377 6.660311 5.505287 30 C 7.540190 7.980312 9.436508 7.705977 6.302365 31 C 8.919210 9.304557 10.739032 9.017144 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830492 4.234384 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745669 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734210 3.779310 3.761191 39 H 3.766051 3.875919 2.128356 3.651253 4.959474 40 H 5.136661 5.075877 3.422148 5.617403 6.451578 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097115 2.872670 3.943418 6.407543 5.614302 43 H 4.949954 5.468419 7.200704 5.791721 3.496114 44 H 6.495968 4.465831 5.024070 7.292691 6.998827 45 H 6.352810 6.887980 8.610029 6.898614 4.855071 46 H 4.569971 5.179222 6.204775 4.639690 3.714099 47 H 8.297599 8.730636 10.426665 8.647345 6.869663 48 H 7.045086 7.476923 8.566681 6.994294 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827454 0.000000 19 C 1.381746 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761323 4.310901 6.813604 4.518742 4.991472 22 C 6.653457 7.303325 1.365162 8.000753 8.563183 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908483 7.807553 1.474511 9.259001 9.174056 25 C 4.884928 4.335532 7.259157 5.552322 5.060300 26 C 9.119635 9.163919 2.508819 10.482847 10.526055 27 C 8.102170 7.584412 2.482817 9.406174 8.956617 28 C 10.312643 10.156692 3.777597 11.669500 11.532986 29 C 9.421270 8.751553 3.760970 10.708802 10.114348 30 C 10.451519 9.975815 4.268980 11.775843 11.350075 31 C 11.800738 11.196997 5.702742 13.111167 12.562351 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129681 4.489620 3.621857 5.458312 5.741268 34 H 2.886227 4.123277 4.772278 4.158203 5.112104 35 H 4.556614 3.852612 4.095669 5.578573 5.003821 36 H 3.369189 3.012594 5.347118 4.151958 3.854502 37 H 4.537840 4.636412 4.297592 5.499074 5.579844 38 H 4.018980 2.901432 4.941870 5.074522 4.220431 39 H 3.346728 1.082510 6.629619 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700234 4.808439 7.077998 4.385732 5.369788 43 H 7.573006 8.342656 2.208949 8.908600 9.588882 44 H 5.769256 4.883564 7.970888 6.332161 5.513941 45 H 9.243972 9.555131 2.738250 10.607682 10.889879 46 H 7.337875 6.623270 2.669538 8.598755 7.985520 47 H 11.244607 11.186997 4.651642 12.609350 12.561422 48 H 9.757883 8.831065 4.627893 10.992463 10.162620 21 22 23 24 25 21 C 0.000000 22 C 6.878601 0.000000 23 C 5.059395 8.842056 0.000000 24 C 7.796845 2.536421 9.799520 0.000000 25 C 2.090657 7.685064 5.603403 7.941566 0.000000 26 C 8.858051 3.024206 11.097967 1.399388 9.079933 27 C 7.926377 3.767807 9.757167 1.398642 7.711891 28 C 9.884334 4.405457 12.201773 2.419770 9.893029 29 C 9.055945 4.948760 10.991047 2.419813 8.649299 30 C 9.976867 5.208544 12.156848 2.794629 9.699888 31 C 11.201752 6.618672 13.431955 4.228408 10.773448 32 H 4.947216 4.215794 4.824631 5.691174 6.037782 33 H 3.195667 3.839075 6.118456 4.637746 3.873897 34 H 2.645966 4.605484 5.097894 6.031642 4.138473 35 H 6.406642 4.861291 5.736617 4.900054 6.528371 36 H 6.159562 5.777529 4.329355 6.398920 6.583051 37 H 7.008449 4.625871 5.935972 5.362750 7.594563 38 H 3.697147 5.684936 5.120547 5.623540 3.160192 39 H 4.698335 7.295133 3.367642 7.440006 4.283000 40 H 5.025310 8.494592 2.159903 9.968124 6.297054 41 H 5.777231 9.439752 2.140102 9.853651 5.528272 42 H 1.080585 6.936343 5.163042 8.177391 3.149564 43 H 7.617168 1.079287 9.813020 2.940812 8.493921 44 H 3.135119 8.509983 6.189968 8.513109 1.080679 45 H 9.031808 2.727616 11.339845 2.159958 9.481632 46 H 7.302238 4.030899 8.852332 2.142500 6.975146 47 H 10.748627 5.065561 13.191737 3.402125 10.819618 48 H 9.362501 5.889194 11.143575 3.402376 8.723480 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806691 6.141413 8.073274 7.518861 8.387846 33 H 5.731809 4.917588 6.823794 6.153532 7.008322 34 H 7.067731 6.470500 8.280250 7.775333 8.595840 35 H 6.224262 4.701985 7.166587 5.886452 7.024687 36 H 7.680915 6.375575 8.741089 7.614179 8.715068 37 H 6.504466 5.571638 7.605630 6.821270 7.746803 38 H 6.955626 5.255098 7.803169 6.327424 7.532579 39 H 8.826255 7.037787 9.711298 8.112397 9.396680 40 H 11.132492 10.224380 12.368134 11.554365 12.564771 41 H 11.230629 9.507890 12.165842 10.588770 11.876842 42 H 9.167984 8.470832 10.274730 9.656022 10.499824 43 H 2.913651 4.308254 4.247042 5.307073 5.284605 44 H 9.651673 8.132982 10.353621 8.948681 10.033884 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327260 3.265163 0.000000 34 H 9.959626 2.608899 1.777350 0.000000 35 H 8.271472 3.056879 4.254528 4.738787 0.000000 36 H 9.999296 2.498746 4.718845 4.533594 1.773682 37 H 9.061973 2.475384 4.855803 4.874968 1.772259 38 H 8.700234 4.038326 2.603661 3.470056 3.477682 39 H 10.548632 4.311492 4.531880 4.585637 3.549690 40 H 13.927012 4.477943 6.132911 4.635488 6.447294 41 H 13.026637 5.789064 6.596796 6.113125 5.568037 42 H 11.771205 4.910166 3.575970 2.545161 6.840900 43 H 6.623865 5.149576 4.681495 5.390054 5.915648 44 H 11.009801 6.969150 4.770588 5.190582 7.126344 45 H 4.580014 6.836082 5.939974 7.091129 6.682222 46 H 4.595033 5.574955 4.423302 5.960478 3.854293 47 H 2.673218 8.949859 7.714435 9.121570 8.182216 48 H 2.673265 8.047490 6.637735 8.294667 6.107538 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163257 4.707227 2.416146 0.000000 40 H 4.955241 6.143327 6.051624 4.946092 0.000000 41 H 4.522484 6.287176 4.770832 2.497655 4.292754 42 H 6.428770 7.184701 4.526895 5.369502 4.672728 43 H 6.811775 5.584839 6.680563 8.355613 9.334186 44 H 7.266025 8.341989 3.683772 4.666420 7.111655 45 H 7.984678 6.706359 7.484917 9.329384 11.167923 46 H 5.552165 4.970008 4.337047 6.019827 9.470232 47 H 9.723109 8.513954 8.835252 10.768345 13.269638 48 H 7.863776 7.240276 6.405991 8.085221 11.896545 41 42 43 44 45 41 H 0.000000 42 H 6.244328 0.000000 43 H 10.484361 7.601780 0.000000 44 H 5.792658 4.165204 9.321250 0.000000 45 H 11.664993 9.218181 2.253685 10.135963 0.000000 46 H 8.490683 7.913988 4.778572 7.370004 4.288527 47 H 13.215803 11.090546 4.696744 11.287981 2.452414 48 H 10.533772 10.054131 6.327482 8.902180 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994777648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2228 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2317 1692. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000002931 -0.000001846 2 9 0.000000436 -0.000002193 -0.000000305 3 9 -0.000000345 0.000001303 0.000000315 4 8 -0.000000283 0.000001428 0.000000664 5 7 0.000000222 -0.000000743 0.000002686 6 7 -0.000000011 -0.000000215 -0.000001440 7 7 -0.000000488 0.000000416 0.000003827 8 7 -0.000000114 -0.000000837 0.000005284 9 7 -0.000000411 0.000002181 -0.000000587 10 6 -0.000000169 -0.000000012 0.000000172 11 6 0.000000054 -0.000000312 -0.000001639 12 6 0.000000206 -0.000001352 0.000001383 13 6 -0.000000049 0.000000372 0.000000431 14 6 -0.000000146 0.000001112 -0.000002503 15 6 0.000000261 -0.000001009 -0.000001817 16 6 0.000000340 -0.000000592 -0.000000377 17 6 -0.000000293 0.000001846 0.000000655 18 6 0.000000553 -0.000001110 -0.000001387 19 6 -0.000000095 -0.000000472 -0.000000140 20 6 -0.000000364 0.000002226 0.000000521 21 6 0.000000157 -0.000001732 0.000003830 22 6 0.000000455 -0.000002652 -0.000002154 23 6 -0.000000138 0.000000974 0.000000592 24 6 0.000000045 -0.000000484 -0.000001400 25 6 0.000000101 0.000000135 0.000004725 26 6 0.000000127 -0.000001244 -0.000001758 27 6 -0.000000163 0.000000971 -0.000000703 28 6 0.000000206 -0.000000521 -0.000001624 29 6 -0.000000326 0.000001751 -0.000000790 30 6 -0.000000134 0.000000881 -0.000000839 31 6 -0.000000172 0.000001665 -0.000000929 32 1 0.000000278 -0.000001281 -0.000001862 33 1 0.000000225 -0.000001352 0.000001350 34 1 0.000000429 -0.000002258 0.000000994 35 1 -0.000000269 0.000001889 -0.000002328 36 1 -0.000000202 0.000001461 -0.000002608 37 1 0.000000041 0.000000629 -0.000003835 38 1 -0.000000384 0.000001471 0.000001696 39 1 -0.000000603 0.000002782 0.000000722 40 1 0.000000294 -0.000001356 -0.000000234 41 1 -0.000000639 0.000003339 0.000000864 42 1 0.000000441 -0.000002810 0.000003499 43 1 0.000000694 -0.000003566 -0.000002144 44 1 -0.000000469 0.000001219 0.000005883 45 1 0.000000542 -0.000002392 -0.000002130 46 1 -0.000000313 0.000001684 -0.000000677 47 1 0.000000276 -0.000001203 -0.000001768 48 1 -0.000000528 0.000002893 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000062 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= 5.91D-12 DEPred=-2.77D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.87298994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62218 0.37782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 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-3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 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=-6.711596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742079 2.564970 2 9 0 -3.544097 -1.096301 1.742072 3 9 0 -7.012062 -1.095466 -1.396302 4 8 0 -0.865230 0.259256 -1.277709 5 7 0 -2.115870 2.041386 0.697997 6 7 0 1.541442 -1.027591 0.241463 7 7 0 -1.825198 2.732963 -0.428569 8 7 0 -3.466575 3.760632 0.715317 9 7 0 8.631457 0.989085 -1.646313 10 6 0 -1.554563 -0.222013 -0.147392 11 6 0 -0.891109 -1.573626 0.259101 12 6 0 -1.418865 0.803656 1.001170 13 6 0 -3.034123 -0.459190 -0.479889 14 6 0 -0.807397 -2.533730 -0.931423 15 6 0 0.474803 -1.398863 0.874071 16 6 0 -3.958746 -0.882445 0.470412 17 6 0 -3.520396 -0.262428 -1.771217 18 6 0 2.647328 -0.984036 1.066494 19 6 0 -5.295154 -1.103959 0.198070 20 6 0 -4.854914 -0.471523 -2.097406 21 6 0 -3.096834 2.668751 1.361301 22 6 0 2.403785 -1.338305 2.362197 23 6 0 -5.719126 -0.888648 -1.101624 24 6 0 3.943462 -0.568810 0.499215 25 6 0 -2.662890 3.751175 -0.373894 26 6 0 5.124100 -0.627970 1.248136 27 6 0 4.002206 -0.102717 -0.818171 28 6 0 6.330497 -0.227927 0.702063 29 6 0 5.204148 0.298965 -1.375120 30 6 0 6.375552 0.238901 -0.615456 31 6 0 7.623702 0.653836 -1.186136 32 1 0 -1.536249 -2.013686 1.023202 33 1 0 -0.361592 1.030409 1.145496 34 1 0 -1.833009 0.414651 1.929553 35 1 0 -0.149581 -2.126555 -1.698731 36 1 0 -1.795151 -2.698601 -1.365855 37 1 0 -0.410392 -3.497921 -0.606836 38 1 0 -1.056851 1.213252 -1.356950 39 1 0 -2.821389 0.056148 -2.533927 40 1 0 -5.975930 -1.431717 0.973059 41 1 0 -5.224416 -0.316814 -3.103699 42 1 0 -3.499217 2.303519 2.295302 43 1 0 3.089961 -1.379081 3.194279 44 1 0 -2.689064 4.508815 -1.144065 45 1 0 5.108172 -0.995979 2.267376 46 1 0 3.089238 -0.058871 -1.398302 47 1 0 7.239675 -0.278150 1.289752 48 1 0 5.240049 0.660425 -2.396300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623211 4.258279 6.295465 0.000000 5 N 5.099217 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709151 3.123448 4.796141 7 N 5.967302 4.725417 6.518968 2.786002 1.353485 8 N 7.173826 4.964880 6.372684 4.795704 2.186438 9 N 9.345740 12.809141 15.783775 9.531819 11.050256 10 C 3.869026 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842002 12 C 3.690744 2.945400 6.374825 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912642 14 C 3.907784 4.086967 6.386125 2.814966 5.029791 15 C 1.746877 4.122684 7.829419 3.029060 4.310209 16 C 5.222999 1.354544 3.585071 3.732191 3.463636 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969032 4.402173 5.654823 19 C 6.521447 2.334567 2.343047 4.864207 4.500108 20 C 7.398976 4.104898 2.352475 4.138058 4.650952 21 C 5.973867 3.810597 6.091200 4.213086 1.340094 22 C 1.716314 5.985016 10.141177 5.146609 5.883805 23 C 7.483057 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608316 11.130762 5.192944 6.600616 25 C 7.102605 5.362076 6.591703 4.030131 2.090827 26 C 4.703768 8.694880 12.429724 6.560421 7.735972 27 C 4.972216 8.030488 11.074019 4.902462 6.657837 28 C 6.076777 9.967110 13.534388 7.478993 8.745908 29 C 6.288666 9.391243 12.295556 6.070290 7.804903 30 C 6.760814 10.283003 13.476590 7.271033 8.779428 31 C 8.190624 11.677205 14.741432 8.498591 10.016711 32 H 2.769236 2.321599 6.056538 3.303139 4.109176 33 H 3.306481 3.873904 7.430265 2.592345 2.073600 34 H 3.422997 2.290403 6.337536 3.353696 2.059856 35 H 4.374088 4.941992 6.946097 2.526165 5.194452 36 H 4.778494 3.909653 5.457759 3.101845 5.179751 37 H 3.805947 4.594045 7.069448 3.843608 5.940973 38 H 5.231918 4.596125 6.387195 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333644 3.858012 40 H 6.916784 2.572489 2.607778 5.834776 5.199824 41 H 8.356739 5.187733 2.591753 4.761155 5.447665 42 H 5.871843 3.444830 6.125449 4.887055 2.129260 43 H 2.452045 6.797028 11.099764 6.190829 6.710566 44 H 8.040156 6.362248 7.082366 4.626336 3.132084 45 H 4.433534 8.668780 12.662247 7.058667 7.992203 46 H 4.901230 7.412107 10.154349 3.969076 5.991552 47 H 6.775763 10.824218 14.525664 8.518811 9.656948 48 H 7.110880 9.867797 12.417623 6.219856 8.098843 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670784 12.634125 0.000000 10 C 3.222640 2.980636 4.501279 10.366702 0.000000 11 C 2.493144 4.460058 5.940998 10.043772 1.559572 12 C 3.562869 2.435465 3.608121 10.394831 1.545835 13 C 4.666821 3.413792 4.407089 11.812865 1.534896 14 C 3.026741 5.387657 7.028653 10.100161 2.552841 15 C 1.294509 4.904984 6.494617 8.864853 2.558650 16 C 5.506864 4.293177 4.675507 12.903347 2.568647 17 C 5.500778 3.694424 4.729774 12.216768 2.550087 18 C 1.380419 6.004564 7.746935 6.860198 4.439604 19 C 6.837160 5.211069 5.222594 14.203276 3.858652 20 C 6.833220 4.715180 5.267829 13.572732 3.841501 21 C 6.035776 2.196547 1.321441 12.223740 3.607114 22 C 2.310345 6.499839 7.948113 7.763298 4.817952 23 C 7.385055 5.360201 5.476410 14.483156 4.324182 24 C 2.458987 6.711179 8.584836 5.385872 5.546769 25 C 6.394660 1.319648 1.353653 11.696600 4.131091 26 C 3.742796 7.899364 9.661439 4.826412 6.834971 27 C 2.834357 6.492420 8.547499 4.827816 5.598380 28 C 4.877157 8.749889 10.577873 3.505768 7.930686 29 C 4.217643 7.498801 9.567366 3.506601 6.889043 30 C 5.070201 8.573656 10.537600 2.591244 7.957277 31 C 6.469863 9.704555 11.673129 1.157465 9.278289 32 H 3.325009 4.972104 6.096204 10.932758 2.140262 33 H 2.945196 2.741991 4.156932 9.416519 2.159467 34 H 4.039385 3.306868 3.916439 11.073475 2.190108 35 H 2.798505 5.294896 7.175587 9.317542 2.829825 36 H 4.063078 5.511924 6.989036 11.063085 2.770564 37 H 3.260643 6.391977 7.985920 10.147352 3.500255 38 H 3.785159 1.939528 4.073107 9.695220 1.941838 39 H 5.283140 3.548277 4.969612 11.525012 2.716205 40 H 7.563692 6.044643 5.772676 15.036527 4.718822 41 H 7.581038 5.292650 5.856658 13.993375 4.713444 42 H 6.381441 3.225870 2.149557 12.822531 4.015812 43 H 3.352698 7.361572 8.691955 7.729665 5.837566 44 H 7.104130 2.100440 2.149791 11.865704 4.966003 45 H 4.102059 8.321343 9.927765 5.627698 7.128966 46 H 2.454164 5.734666 7.876208 5.645875 4.812097 47 H 5.842126 9.705223 11.457117 3.487609 8.911069 48 H 4.846327 7.621358 9.751858 3.488860 7.211313 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481740 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442301 5.911484 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689841 6.172157 21 C 4.906916 2.534533 3.630142 6.128941 5.435023 22 C 3.915957 4.588360 6.198479 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557893 7.046797 5.336506 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168889 6.702308 8.340932 6.600382 4.727595 27 C 5.221937 5.789605 7.053469 5.390263 4.121438 28 C 7.359260 7.823441 9.441747 7.676883 5.974096 29 C 6.582510 7.054486 8.321379 6.660308 5.505287 30 C 7.540191 7.980311 9.436509 7.705977 6.302365 31 C 8.919210 9.304556 10.739033 9.017144 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547712 1.089622 2.745670 36 H 2.173326 4.243843 2.708311 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779309 3.761192 39 H 3.766051 3.875919 2.128356 3.651253 4.959474 40 H 5.136660 5.075877 3.422148 5.617403 6.451577 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097116 2.872670 3.943420 6.407545 5.614300 43 H 4.949954 5.468417 7.200703 5.791721 3.496114 44 H 6.495968 4.465831 5.024069 7.292690 6.998828 45 H 6.352812 6.887973 8.610027 6.898619 4.855071 46 H 4.569970 5.179229 6.204779 4.639684 3.714098 47 H 8.297599 8.730630 10.426664 8.647348 6.869664 48 H 7.045086 7.476928 8.566684 6.994290 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761325 4.310903 6.813602 4.518745 4.991475 22 C 6.653455 7.303325 1.365162 8.000752 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908482 7.807555 1.474510 9.259001 9.174057 25 C 4.884928 4.335532 7.259156 5.552322 5.060300 26 C 9.119633 9.163919 2.508819 10.482845 10.526055 27 C 8.102172 7.584415 2.482817 9.406175 8.956620 28 C 10.312642 10.156692 3.777598 11.669499 11.532987 29 C 9.421271 8.751556 3.760970 10.708803 10.114350 30 C 10.451519 9.975816 4.268980 11.775843 11.350077 31 C 11.800738 11.196999 5.702742 13.111167 12.562353 32 H 2.730161 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621855 5.458312 5.741268 34 H 2.886227 4.123277 4.772276 4.158203 5.112105 35 H 4.556614 3.852612 4.095671 5.578573 5.003822 36 H 3.369190 3.012595 5.347119 4.151959 3.854503 37 H 4.537840 4.636413 4.297592 5.499075 5.579844 38 H 4.018979 2.901431 4.941872 5.074521 4.220429 39 H 3.346728 1.082510 6.629621 3.863828 2.145743 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700238 4.808442 7.077994 4.385736 5.369792 43 H 7.573004 8.342655 2.208949 8.908598 9.588881 44 H 5.769255 4.883564 7.970889 6.332161 5.513940 45 H 9.243970 9.555130 2.738250 10.607680 10.889879 46 H 7.337877 6.623274 2.669538 8.598758 7.985523 47 H 11.244605 11.186997 4.651642 12.609348 12.561422 48 H 9.757885 8.831069 4.627893 10.992466 10.162623 21 22 23 24 25 21 C 0.000000 22 C 6.878598 0.000000 23 C 5.059398 8.842055 0.000000 24 C 7.796843 2.536421 9.799520 0.000000 25 C 2.090657 7.685063 5.603403 7.941566 0.000000 26 C 8.858043 3.024206 11.097967 1.399388 9.079928 27 C 7.926381 3.767808 9.757169 1.398642 7.711898 28 C 9.884327 4.405457 12.201773 2.419770 9.893025 29 C 9.055948 4.948760 10.991049 2.419813 8.649306 30 C 9.976866 5.208545 12.156849 2.794629 9.699889 31 C 11.201751 6.618673 13.431957 4.228408 10.773450 32 H 4.947217 4.215794 4.824630 5.691174 6.037783 33 H 3.195666 3.839073 6.118456 4.637744 3.873897 34 H 2.645965 4.605482 5.097895 6.031640 4.138473 35 H 6.406642 4.861292 5.736618 4.900055 6.528371 36 H 6.159564 5.777529 4.329356 6.398920 6.583051 37 H 7.008450 4.625872 5.935973 5.362749 7.594563 38 H 3.697147 5.684937 5.120545 5.623542 3.160192 39 H 4.698336 7.295133 3.367642 7.440008 4.283000 40 H 5.025313 8.494590 2.159903 9.968123 6.297054 41 H 5.777233 9.439752 2.140102 9.853653 5.528271 42 H 1.080585 6.936338 5.163046 8.177388 3.149564 43 H 7.617165 1.079287 9.813019 2.940812 8.493920 44 H 3.135119 8.509983 6.189967 8.513110 1.080679 45 H 9.031796 2.727615 11.339844 2.159958 9.481623 46 H 7.302247 4.030900 8.852335 2.142500 6.975158 47 H 10.748617 5.065560 13.191737 3.402125 10.819610 48 H 9.362508 5.889195 11.143578 3.402376 8.723491 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806692 6.141413 8.073275 7.518861 8.387846 33 H 5.731804 4.917591 6.823789 6.153534 7.008320 34 H 7.067726 6.470502 8.280246 7.775335 8.595839 35 H 6.224266 4.701983 7.166590 5.886450 7.024687 36 H 7.680917 6.375573 8.741091 7.614177 8.715069 37 H 6.504470 5.571633 7.605633 6.821266 7.746803 38 H 6.955625 5.255104 7.803169 6.327430 7.532582 39 H 8.826256 7.037791 9.711300 8.112400 9.396683 40 H 11.132490 10.224380 12.368132 11.554366 12.564771 41 H 11.230630 9.507893 12.165843 10.588773 11.876844 42 H 9.167975 8.470834 10.274721 9.656024 10.499820 43 H 2.913651 4.308255 4.247042 5.307074 5.284606 44 H 9.651669 8.132990 10.353618 8.948688 10.033886 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327259 3.265164 0.000000 34 H 9.959624 2.608900 1.777350 0.000000 35 H 8.271472 3.056879 4.254527 4.738788 0.000000 36 H 9.999297 2.498746 4.718845 4.533595 1.773682 37 H 9.061972 2.475384 4.855803 4.874969 1.772259 38 H 8.700237 4.038326 2.603661 3.470056 3.477681 39 H 10.548635 4.311492 4.531880 4.585637 3.549690 40 H 13.927012 4.477943 6.132911 4.635488 6.447295 41 H 13.026640 5.789064 6.596796 6.113126 5.568038 42 H 11.771202 4.910167 3.575968 2.545161 6.840901 43 H 6.623866 5.149575 4.681494 5.390051 5.915649 44 H 11.009804 6.969150 4.770589 5.190582 7.126343 45 H 4.580014 6.836083 5.939965 7.091121 6.682228 46 H 4.595033 5.574954 4.423310 5.960483 3.854286 47 H 2.673218 8.949860 7.714428 9.121564 8.182221 48 H 2.673265 8.047489 6.637740 8.294671 6.107534 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814118 0.000000 39 H 3.163257 4.707227 2.416145 0.000000 40 H 4.955242 6.143328 6.051623 4.946092 0.000000 41 H 4.522485 6.287177 4.770831 2.497655 4.292754 42 H 6.428773 7.184702 4.526895 5.369505 4.672733 43 H 6.811775 5.584839 6.680564 8.355614 9.334184 44 H 7.266025 8.341989 3.683772 4.666420 7.111654 45 H 7.984683 6.706366 7.484915 9.329384 11.167920 46 H 5.552161 4.969999 4.337057 6.019832 9.470234 47 H 9.723113 8.513959 8.835251 10.768346 13.269636 48 H 7.863772 7.240269 6.405998 8.085225 11.896547 41 42 43 44 45 41 H 0.000000 42 H 6.244331 0.000000 43 H 10.484360 7.601774 0.000000 44 H 5.792657 4.165204 9.321249 0.000000 45 H 11.664994 9.218167 2.253684 10.135955 0.000000 46 H 8.490686 7.913996 4.778573 7.370018 4.288527 47 H 13.215804 11.090534 4.696744 11.287974 2.452414 48 H 10.533776 10.054136 6.327483 8.902192 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994644841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2790 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2931 1153. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000002929 -0.000001866 2 9 0.000000429 -0.000002177 -0.000000308 3 9 -0.000000336 0.000001301 0.000000323 4 8 -0.000000269 0.000001400 0.000000646 5 7 0.000000150 -0.000000727 0.000002728 6 7 0.000000146 -0.000000202 -0.000001489 7 7 -0.000000382 0.000000547 0.000003691 8 7 -0.000000117 -0.000000938 0.000005287 9 7 -0.000000386 0.000002193 -0.000000624 10 6 -0.000000200 0.000000002 0.000000161 11 6 0.000000008 -0.000000315 -0.000001648 12 6 0.000000225 -0.000001379 0.000001368 13 6 -0.000000084 0.000000383 0.000000349 14 6 -0.000000138 0.000001069 -0.000002559 15 6 0.000000212 -0.000001018 -0.000001697 16 6 0.000000296 -0.000000603 -0.000000360 17 6 -0.000000266 0.000001844 0.000000704 18 6 0.000000439 -0.000001132 -0.000001402 19 6 -0.000000012 -0.000000464 -0.000000066 20 6 -0.000000382 0.000002216 0.000000536 21 6 0.000000071 -0.000001720 0.000003932 22 6 0.000000486 -0.000002645 -0.000002122 23 6 -0.000000159 0.000000986 0.000000512 24 6 0.000000095 -0.000000475 -0.000001363 25 6 0.000000135 0.000000072 0.000004748 26 6 0.000000159 -0.000001293 -0.000001772 27 6 -0.000000180 0.000001038 -0.000000745 28 6 0.000000182 -0.000000589 -0.000001608 29 6 -0.000000298 0.000001799 -0.000000737 30 6 -0.000000106 0.000000910 -0.000000920 31 6 -0.000000268 0.000001630 -0.000000842 32 1 0.000000297 -0.000001272 -0.000001853 33 1 0.000000237 -0.000001338 0.000001357 34 1 0.000000414 -0.000002274 0.000000997 35 1 -0.000000273 0.000001899 -0.000002315 36 1 -0.000000185 0.000001472 -0.000002596 37 1 0.000000028 0.000000634 -0.000003820 38 1 -0.000000368 0.000001514 0.000001705 39 1 -0.000000594 0.000002773 0.000000739 40 1 0.000000278 -0.000001357 -0.000000238 41 1 -0.000000655 0.000003333 0.000000852 42 1 0.000000434 -0.000002795 0.000003474 43 1 0.000000689 -0.000003565 -0.000002174 44 1 -0.000000455 0.000001213 0.000005877 45 1 0.000000547 -0.000002437 -0.000002162 46 1 -0.000000318 0.000001725 -0.000000656 47 1 0.000000293 -0.000001249 -0.000001782 48 1 -0.000000544 0.000002940 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000001594 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 0.000000053 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -8.64D-12 DEPred=-6.71D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.52382337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 -0.00000 0.00000 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2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07404 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13168 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73247 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38826 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11538 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 -0.00001 -0.00001 -0.97966 D11 1.10998 -0.00000 0.00000 -0.00001 -0.00001 1.10997 D12 -3.11384 -0.00000 0.00000 -0.00001 -0.00001 -3.11384 D13 2.12968 -0.00000 0.00000 -0.00001 -0.00001 2.12967 D14 -2.06387 -0.00000 0.00000 -0.00001 -0.00001 -2.06388 D15 -0.00450 -0.00000 0.00000 -0.00001 -0.00001 -0.00451 D16 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00000 0.00000 -3.11644 D19 0.03062 0.00000 0.00000 0.00000 0.00000 0.03062 D20 -0.00666 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00461 -0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 0.00000 0.00000 -0.00000 -0.00000 -0.91216 D31 1.25636 -0.00000 0.00000 -0.00000 -0.00000 1.25636 D32 -2.97870 0.00000 0.00000 -0.00000 -0.00000 -2.97870 D33 -2.98154 0.00000 0.00000 -0.00000 -0.00000 -2.98155 D34 -0.81303 0.00000 0.00000 -0.00000 -0.00000 -0.81303 D35 1.23510 0.00000 0.00000 -0.00000 -0.00000 1.23510 D36 1.18126 -0.00000 0.00000 -0.00000 -0.00000 1.18126 D37 -2.93341 -0.00000 0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88529 0.00000 0.00000 -0.00000 -0.00000 -0.88529 D39 1.16857 -0.00000 0.00000 -0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03990 0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14136 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-2.15641 D66 0.95497 0.00000 0.00000 0.00000 0.00000 0.95498 D67 -0.09380 0.00000 0.00000 0.00001 0.00001 -0.09379 D68 3.01759 -0.00000 0.00000 0.00000 0.00000 3.01759 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00405 -0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00182 D86 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03198 0.00000 0.00000 0.00005 0.00005 -3.03193 D90 0.11030 0.00000 0.00000 0.00005 0.00005 0.11035 D91 0.11482 0.00000 0.00000 0.00006 0.00006 0.11488 D92 -3.02608 0.00000 0.00000 0.00006 0.00006 -3.02603 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01306 0.00000 0.00000 0.00001 0.00001 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12921 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.673394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748016 -1.742075 2.564979 2 9 0 -3.544099 -1.096287 1.742078 3 9 0 -7.012060 -1.095472 -1.396302 4 8 0 -0.865227 0.259248 -1.277709 5 7 0 -2.115869 2.041389 0.697985 6 7 0 1.541441 -1.027590 0.241470 7 7 0 -1.825189 2.732964 -0.428581 8 7 0 -3.466580 3.760630 0.715286 9 7 0 8.631450 0.989098 -1.646315 10 6 0 -1.554562 -0.222014 -0.147390 11 6 0 -0.891110 -1.573625 0.259113 12 6 0 -1.418865 0.803661 1.001167 13 6 0 -3.034121 -0.459193 -0.479888 14 6 0 -0.807399 -2.533738 -0.931405 15 6 0 0.474804 -1.398860 0.874081 16 6 0 -3.958747 -0.882439 0.470415 17 6 0 -3.520393 -0.262439 -1.771218 18 6 0 2.647329 -0.984036 1.066498 19 6 0 -5.295154 -1.103955 0.198073 20 6 0 -4.854910 -0.471535 -2.097407 21 6 0 -3.096842 2.668753 1.361278 22 6 0 2.403789 -1.338304 2.362203 23 6 0 -5.719124 -0.888653 -1.101623 24 6 0 3.943462 -0.568809 0.499216 25 6 0 -2.662885 3.751172 -0.373917 26 6 0 5.124110 -0.628030 1.248115 27 6 0 4.002193 -0.102655 -0.818149 28 6 0 6.330506 -0.227984 0.702042 29 6 0 5.204133 0.299031 -1.375097 30 6 0 6.375549 0.238908 -0.615456 31 6 0 7.623697 0.653846 -1.186136 32 1 0 -1.536250 -2.013679 1.023217 33 1 0 -0.361593 1.030415 1.145493 34 1 0 -1.833011 0.414661 1.929551 35 1 0 -0.149581 -2.126569 -1.698715 36 1 0 -1.795153 -2.698610 -1.365836 37 1 0 -0.410396 -3.497927 -0.606810 38 1 0 -1.056843 1.213245 -1.356953 39 1 0 -2.821383 0.056131 -2.533928 40 1 0 -5.975932 -1.431707 0.973063 41 1 0 -5.224411 -0.316833 -3.103701 42 1 0 -3.499232 2.303524 2.295277 43 1 0 3.089968 -1.379076 3.194283 44 1 0 -2.689055 4.508809 -1.144091 45 1 0 5.108192 -0.996093 2.267336 46 1 0 3.089216 -0.058764 -1.398262 47 1 0 7.239694 -0.278254 1.289712 48 1 0 5.240024 0.660540 -2.396261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417744 0.000000 3 F 8.736626 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099226 3.602080 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709149 3.123445 4.796140 7 N 5.967308 4.725418 6.518975 2.786003 1.353485 8 N 7.173838 4.964872 6.372673 4.795700 2.186437 9 N 9.345739 12.809139 15.783768 9.531811 11.050245 10 C 3.869030 2.879705 5.666304 1.408694 2.480468 11 C 2.834101 3.076588 6.358857 2.392052 3.842001 12 C 3.690753 2.945398 6.374825 2.407525 1.452483 13 C 5.022108 2.367086 4.131424 2.420078 2.912642 14 C 3.907780 4.086968 6.386122 2.814968 5.029791 15 C 1.746877 4.122687 7.829419 3.029060 4.310210 16 C 5.223006 1.354544 3.585071 3.732192 3.463634 17 C 6.261888 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229189 9.969032 4.402171 5.654826 19 C 6.521453 2.334567 2.343047 4.864207 4.500106 20 C 7.398980 4.104898 2.352475 4.138058 4.650952 21 C 5.973880 3.810587 6.091188 4.213084 1.340094 22 C 1.716314 5.985023 10.141180 5.146610 5.883813 23 C 7.483062 3.586152 1.342122 4.990892 4.980681 24 C 3.981809 7.608318 11.130760 5.192940 6.600616 25 C 7.102614 5.362073 6.591703 4.030130 2.090827 26 C 4.703768 8.694891 12.429725 6.560427 7.736003 27 C 4.972215 8.030479 11.074010 4.902442 6.657797 28 C 6.076776 9.967119 13.534388 7.478996 8.745932 29 C 6.288665 9.391234 12.295547 6.070272 7.804865 30 C 6.760813 10.283002 13.476586 7.271026 8.779421 31 C 8.190622 11.677203 14.741427 8.498583 10.016703 32 H 2.769237 2.321600 6.056539 3.303140 4.109175 33 H 3.306490 3.873903 7.430265 2.592346 2.073600 34 H 3.423008 2.290400 6.337535 3.353696 2.059857 35 H 4.374083 4.941993 6.946095 2.526167 5.194453 36 H 4.778491 3.909653 5.457756 3.101846 5.179750 37 H 3.805941 4.594044 7.069445 3.843610 5.940972 38 H 5.231920 4.596126 6.387200 0.976272 2.455632 39 H 6.478658 4.487160 4.492455 2.333643 3.858013 40 H 6.916792 2.572490 2.607778 5.834776 5.199823 41 H 8.356742 5.187733 2.591753 4.761155 5.447666 42 H 5.871859 3.444816 6.125430 4.887052 2.129260 43 H 2.452046 6.797037 11.099769 6.190830 6.710575 44 H 8.040163 6.362246 7.082369 4.626335 3.132084 45 H 4.433533 8.668799 12.662252 7.058679 7.992259 46 H 4.901228 7.412088 10.154336 3.969040 5.991477 47 H 6.775763 10.824232 14.525667 8.518820 9.656989 48 H 7.110879 9.867781 12.417611 6.219830 8.098782 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944914 2.249154 0.000000 9 N 7.609138 10.670765 12.634115 0.000000 10 C 3.222638 2.980638 4.501275 10.366697 0.000000 11 C 2.493144 4.460060 5.940995 10.043771 1.559572 12 C 3.562868 2.435465 3.608120 10.394824 1.545835 13 C 4.666819 3.413797 4.407081 11.812859 1.534896 14 C 3.026742 5.387660 7.028649 10.100165 2.552842 15 C 1.294509 4.904983 6.494618 8.864853 2.558651 16 C 5.506864 4.293181 4.675498 12.903343 2.568648 17 C 5.500775 3.694432 4.729765 12.216760 2.550087 18 C 1.380419 6.004562 7.746941 6.860198 4.439604 19 C 6.837159 5.211074 5.222583 14.203272 3.858652 20 C 6.833217 4.715189 5.267820 13.572724 3.841501 21 C 6.035776 2.196548 1.321441 12.223735 3.607110 22 C 2.310345 6.499842 7.948125 7.763296 4.817956 23 C 7.385053 5.360208 5.476399 14.483149 4.324182 24 C 2.458987 6.711173 8.584838 5.385872 5.546767 25 C 6.394656 1.319648 1.353653 11.696583 4.131090 26 C 3.742793 7.899389 9.661481 4.826413 6.834979 27 C 2.834360 6.492370 8.547453 4.827816 5.598364 28 C 4.877155 8.749908 10.577907 3.505768 7.930692 29 C 4.217645 7.498753 9.567322 3.506601 6.889029 30 C 5.070201 8.573642 10.537595 2.591244 7.957273 31 C 6.469862 9.704538 11.673121 1.157465 9.278284 32 H 3.325009 4.972104 6.096199 10.932758 2.140262 33 H 2.945196 2.741988 4.156934 9.416513 2.159468 34 H 4.039385 3.306868 3.916439 11.073470 2.190108 35 H 2.798505 5.294900 7.175584 9.317544 2.829826 36 H 4.063078 5.511927 6.989028 11.063087 2.770564 37 H 3.260646 6.391979 7.985915 10.147362 3.500255 38 H 3.785152 1.939530 4.073104 9.695205 1.941838 39 H 5.283135 3.548284 4.969606 11.525002 2.716204 40 H 7.563692 6.044647 5.772665 15.036524 4.718823 41 H 7.581035 5.292659 5.856649 13.993366 4.713445 42 H 6.381444 3.225871 2.149557 12.822531 4.015807 43 H 3.352698 7.361575 8.691969 7.729661 5.837570 44 H 7.104125 2.100440 2.149791 11.865682 4.966002 45 H 4.102053 8.321394 9.927839 5.627699 7.128982 46 H 2.454170 5.734579 7.876123 5.645875 4.812068 47 H 5.842123 9.705260 11.457175 3.487610 8.911081 48 H 4.846330 7.621282 9.751781 3.488859 7.211291 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907444 3.876695 2.488326 0.000000 16 C 3.151632 3.094452 1.391814 3.823988 4.481742 17 C 3.571355 3.638558 1.393810 3.636540 4.924495 18 C 3.676960 4.442304 5.911484 4.281160 2.220128 19 C 4.429438 4.394266 2.446961 4.843547 5.816904 20 C 4.741256 4.799343 2.435528 4.689840 6.172157 21 C 4.906913 2.534533 3.630134 6.128936 5.435025 22 C 3.915957 4.588367 6.198483 4.752751 2.437039 23 C 5.062659 5.077192 2.789307 5.182695 6.521385 24 C 4.943722 5.557893 7.046795 5.336506 3.586237 25 C 5.647422 3.482278 4.228027 6.576756 6.158362 26 C 6.168885 6.702332 8.340938 6.600366 4.727593 27 C 5.221939 5.789575 7.053457 5.390284 4.121439 28 C 7.359258 7.823460 9.441751 7.676870 5.974094 29 C 6.582512 7.054459 8.321367 6.660328 5.505288 30 C 7.540190 7.980307 9.436504 7.705980 6.302364 31 C 8.919210 9.304551 10.739028 9.017148 7.717822 32 H 1.092570 2.819871 2.630470 2.149937 2.108218 33 H 2.801265 1.090904 3.464564 4.149149 2.583525 34 H 2.762394 1.088455 2.830491 4.234384 3.119116 35 H 2.165341 4.181710 3.547712 1.089622 2.745668 36 H 2.173326 4.243842 2.708309 1.091592 3.443731 37 H 2.164219 4.701729 4.016709 1.092077 2.717112 38 H 3.225799 2.420651 2.734212 3.779311 3.761190 39 H 3.766050 3.875920 2.128355 3.651251 4.959473 40 H 5.136661 5.075876 3.422149 5.617402 6.451579 41 H 5.627214 5.708558 3.420823 5.398475 7.033817 42 H 5.097112 2.872671 3.943408 6.407538 5.614304 43 H 4.949955 5.468425 7.200707 5.791719 3.496114 44 H 6.495967 4.465830 5.024070 7.292691 6.998827 45 H 6.352804 6.888016 8.610038 6.898587 4.855066 46 H 4.569976 5.179172 6.204757 4.639726 3.714102 47 H 8.297595 8.730661 10.426673 8.647327 6.869661 48 H 7.045090 7.476885 8.566666 6.994322 6.135437 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827454 0.000000 19 C 1.381746 2.781372 7.990718 0.000000 20 C 2.750575 1.389625 8.158220 2.421363 0.000000 21 C 3.761314 4.310895 6.813609 4.518733 4.991465 22 C 6.653461 7.303327 1.365162 8.000756 8.563185 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908482 7.807551 1.474510 9.259000 9.174054 25 C 4.884926 4.335532 7.259157 5.552321 5.060301 26 C 9.119640 9.163921 2.508819 10.482851 10.526056 27 C 8.102161 7.584402 2.482817 9.406166 8.956609 28 C 10.312647 10.156693 3.777597 11.669503 11.532987 29 C 9.421261 8.751544 3.760970 10.708794 10.114340 30 C 10.451517 9.975810 4.268979 11.775840 11.350071 31 C 11.800735 11.196992 5.702741 13.111163 12.562346 32 H 2.730162 3.848705 4.308639 3.954468 4.809367 33 H 4.129681 4.489621 3.621859 5.458312 5.741268 34 H 2.886226 4.123277 4.772281 4.158202 5.112104 35 H 4.556614 3.852611 4.095667 5.578572 5.003821 36 H 3.369189 3.012593 5.347117 4.151957 3.854500 37 H 4.537839 4.636411 4.297591 5.499073 5.579842 38 H 4.018981 2.901436 4.941867 5.074524 4.220434 39 H 3.346728 1.082510 6.629617 3.863828 2.145743 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833552 2.163827 8.933085 3.395038 1.083093 42 H 3.700221 4.808429 7.078005 4.385717 5.369776 43 H 7.573010 8.342658 2.208949 8.908604 9.588884 44 H 5.769256 4.883567 7.970887 6.332162 5.513944 45 H 9.243983 9.555136 2.738248 10.607690 10.889883 46 H 7.337859 6.623254 2.669538 8.598742 7.985507 47 H 11.244615 11.187001 4.651641 12.609356 12.561425 48 H 9.757869 8.831051 4.627893 10.992451 10.162608 21 22 23 24 25 21 C 0.000000 22 C 6.878612 0.000000 23 C 5.059386 8.842059 0.000000 24 C 7.796848 2.536421 9.799518 0.000000 25 C 2.090658 7.685070 5.603403 7.941562 0.000000 26 C 8.858084 3.024207 11.097970 1.399388 9.079961 27 C 7.926342 3.767805 9.757159 1.398642 7.711847 28 C 9.884360 4.405457 12.201774 2.419769 9.893051 29 C 9.055911 4.948758 10.991039 2.419812 8.649255 30 C 9.976864 5.208543 12.156845 2.794629 9.699877 31 C 11.201746 6.618671 13.431952 4.228408 10.773435 32 H 4.947212 4.215795 4.824631 5.691174 6.037781 33 H 3.195670 3.839082 6.118456 4.637746 3.873896 34 H 2.645966 4.605491 5.097894 6.031642 4.138473 35 H 6.406639 4.861287 5.736617 4.900053 6.528371 36 H 6.159556 5.777527 4.329354 6.398919 6.583050 37 H 7.008445 4.625867 5.935970 5.362752 7.594562 38 H 3.697145 5.684936 5.120550 5.623534 3.160191 39 H 4.698329 7.295133 3.367642 7.440003 4.283001 40 H 5.025301 8.494596 2.159903 9.968124 6.297052 41 H 5.777224 9.439753 2.140102 9.853649 5.528273 42 H 1.080585 6.936357 5.163027 8.177397 3.149564 43 H 7.617181 1.079287 9.813023 2.940811 8.493928 44 H 3.135119 8.509987 6.189970 8.513104 1.080679 45 H 9.031867 2.727618 11.339850 2.159957 9.481686 46 H 7.302172 4.030897 8.852320 2.142500 6.975066 47 H 10.748672 5.065562 13.191741 3.402125 10.819658 48 H 9.362444 5.889191 11.143564 3.402376 8.723408 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806688 6.141416 8.073272 7.518864 8.387846 33 H 5.731833 4.917556 6.823812 6.153504 7.008317 34 H 7.067751 6.470477 8.280265 7.775312 8.595837 35 H 6.224246 4.702005 7.166574 5.886469 7.024689 36 H 7.680901 6.375591 8.741079 7.614194 8.715070 37 H 6.504446 5.571668 7.605616 6.821298 7.746810 38 H 6.955635 5.255069 7.803175 6.327397 7.532570 39 H 8.826256 7.037777 9.711298 8.112386 9.396675 40 H 11.132497 10.224373 12.368138 11.554358 12.564769 41 H 11.230629 9.507883 12.165841 10.588763 11.876838 42 H 9.168020 8.470802 10.274760 9.655993 10.499824 43 H 2.913654 4.308249 4.247043 5.307069 5.284603 44 H 9.651700 8.132935 10.353642 8.948632 10.033870 45 H 1.083760 3.397305 2.129364 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327253 3.265162 0.000000 34 H 9.959621 2.608897 1.777350 0.000000 35 H 8.271475 3.056879 4.254530 4.738787 0.000000 36 H 9.999299 2.498747 4.718845 4.533593 1.773682 37 H 9.061981 2.475384 4.855804 4.874967 1.772259 38 H 8.700223 4.038326 2.603659 3.470055 3.477684 39 H 10.548626 4.311491 4.531880 4.585637 3.549689 40 H 13.927009 4.477944 6.132910 4.635487 6.447294 41 H 13.026632 5.789065 6.596797 6.113126 5.568036 42 H 11.771203 4.910161 3.575974 2.545162 6.840896 43 H 6.623862 5.149577 4.681502 5.390061 5.915644 44 H 11.009784 6.969149 4.770587 5.190582 7.126345 45 H 4.580015 6.836075 5.940017 7.091165 6.682194 46 H 4.595033 5.574961 4.423243 5.960435 3.854335 47 H 2.673218 8.949855 7.714465 9.121595 8.182197 48 H 2.673265 8.047494 6.637691 8.294633 6.107568 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980928 4.814119 0.000000 39 H 3.163255 4.707225 2.416150 0.000000 40 H 4.955240 6.143326 6.051626 4.946092 0.000000 41 H 4.522482 6.287174 4.770837 2.497656 4.292754 42 H 6.428762 7.184696 4.526893 5.369495 4.672713 43 H 6.811774 5.584835 6.680563 8.355614 9.334191 44 H 7.266025 8.341989 3.683771 4.666423 7.111655 45 H 7.984652 6.706318 7.484938 9.329387 11.167932 46 H 5.552197 4.970063 4.336994 6.019810 9.470220 47 H 9.723092 8.513928 8.835267 10.768347 13.269645 48 H 7.863801 7.240320 6.405949 8.085206 11.896534 41 42 43 44 45 41 H 0.000000 42 H 6.244316 0.000000 43 H 10.484362 7.601796 0.000000 44 H 5.792662 4.165204 9.321254 0.000000 45 H 11.664995 9.218242 2.253694 10.136016 0.000000 46 H 8.490672 7.913929 4.778566 7.369921 4.288527 47 H 13.215804 11.090594 4.696746 11.288021 2.452415 48 H 10.533761 10.054080 6.327476 8.902101 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627175 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996749164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2496 1007. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000002932 -0.000001890 2 9 0.000000440 -0.000002201 -0.000000314 3 9 -0.000000311 0.000001316 0.000000319 4 8 -0.000000315 0.000001493 0.000000683 5 7 0.000000383 -0.000000912 0.000002685 6 7 -0.000000406 -0.000000281 -0.000001294 7 7 -0.000000620 0.000000087 0.000004228 8 7 -0.000000127 -0.000000640 0.000005182 9 7 -0.000000419 0.000002182 -0.000000546 10 6 -0.000000007 0.000000010 0.000000223 11 6 0.000000214 -0.000000300 -0.000001550 12 6 0.000000164 -0.000001187 0.000001406 13 6 0.000000053 0.000000361 0.000000554 14 6 -0.000000130 0.000001188 -0.000002410 15 6 0.000000380 -0.000000977 -0.000002063 16 6 0.000000321 -0.000000626 -0.000000269 17 6 -0.000000408 0.000001856 0.000000456 18 6 0.000000711 -0.000001068 -0.000001487 19 6 -0.000000226 -0.000000474 -0.000000268 20 6 -0.000000358 0.000002228 0.000000525 21 6 0.000000424 -0.000001754 0.000003451 22 6 0.000000406 -0.000002679 -0.000002122 23 6 -0.000000121 0.000000958 0.000000655 24 6 -0.000000061 -0.000000472 -0.000001529 25 6 -0.000000115 0.000000385 0.000004762 26 6 0.000000167 -0.000001227 -0.000001749 27 6 -0.000000111 0.000000943 -0.000000641 28 6 0.000000302 -0.000000435 -0.000001789 29 6 -0.000000327 0.000001736 -0.000000779 30 6 -0.000000183 0.000000836 -0.000000685 31 6 -0.000000151 0.000001666 -0.000001009 32 1 0.000000233 -0.000001294 -0.000001883 33 1 0.000000177 -0.000001406 0.000001336 34 1 0.000000456 -0.000002229 0.000000968 35 1 -0.000000269 0.000001871 -0.000002347 36 1 -0.000000248 0.000001439 -0.000002641 37 1 0.000000057 0.000000624 -0.000003861 38 1 -0.000000395 0.000001357 0.000001678 39 1 -0.000000600 0.000002798 0.000000700 40 1 0.000000321 -0.000001347 -0.000000234 41 1 -0.000000603 0.000003342 0.000000903 42 1 0.000000423 -0.000002865 0.000003580 43 1 0.000000742 -0.000003569 -0.000002054 44 1 -0.000000479 0.000001239 0.000005881 45 1 0.000000540 -0.000002401 -0.000002073 46 1 -0.000000315 0.000001679 -0.000000675 47 1 0.000000239 -0.000001198 -0.000001779 48 1 -0.000000518 0.000002880 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000095 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= 5.09D-11 DEPred=-1.67D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.12847688D-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: 0.35252 0.64748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 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0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? 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=-3.224777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742079 2.564973 2 9 0 -3.544097 -1.096296 1.742075 3 9 0 -7.012062 -1.095468 -1.396301 4 8 0 -0.865229 0.259252 -1.277710 5 7 0 -2.115868 2.041387 0.697992 6 7 0 1.541441 -1.027591 0.241465 7 7 0 -1.825194 2.732963 -0.428575 8 7 0 -3.466573 3.760633 0.715306 9 7 0 8.631453 0.989092 -1.646313 10 6 0 -1.554563 -0.222014 -0.147391 11 6 0 -0.891110 -1.573626 0.259105 12 6 0 -1.418864 0.803657 1.001168 13 6 0 -3.034122 -0.459191 -0.479889 14 6 0 -0.807398 -2.533734 -0.931417 15 6 0 0.474803 -1.398863 0.874074 16 6 0 -3.958747 -0.882443 0.470413 17 6 0 -3.520395 -0.262432 -1.771217 18 6 0 2.647328 -0.984037 1.066495 19 6 0 -5.295154 -1.103957 0.198072 20 6 0 -4.854913 -0.471527 -2.097406 21 6 0 -3.096834 2.668753 1.361293 22 6 0 2.403786 -1.338306 2.362199 23 6 0 -5.719126 -0.888650 -1.101623 24 6 0 3.943461 -0.568810 0.499216 25 6 0 -2.662886 3.751174 -0.373903 26 6 0 5.124103 -0.627992 1.248128 27 6 0 4.002201 -0.102694 -0.818163 28 6 0 6.330500 -0.227947 0.702056 29 6 0 5.204142 0.298990 -1.375111 30 6 0 6.375550 0.238905 -0.615455 31 6 0 7.623699 0.653841 -1.186135 32 1 0 -1.536250 -2.013685 1.023207 33 1 0 -0.361592 1.030411 1.145494 34 1 0 -1.833009 0.414655 1.929552 35 1 0 -0.149582 -2.126561 -1.698726 36 1 0 -1.795153 -2.698605 -1.365848 37 1 0 -0.410394 -3.497923 -0.606827 38 1 0 -1.056849 1.213248 -1.356953 39 1 0 -2.821388 0.056141 -2.533927 40 1 0 -5.975931 -1.431714 0.973061 41 1 0 -5.224415 -0.316821 -3.103699 42 1 0 -3.499218 2.303523 2.295294 43 1 0 3.089963 -1.379081 3.194280 44 1 0 -2.689059 4.508813 -1.144075 45 1 0 5.108179 -0.996021 2.267362 46 1 0 3.089229 -0.058831 -1.398287 47 1 0 7.239681 -0.278187 1.289738 48 1 0 5.240039 0.660468 -2.396285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417738 0.000000 3 F 8.736622 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099221 3.602083 6.180505 2.939983 0.000000 6 N 2.557090 5.302759 8.709151 3.123447 4.796140 7 N 5.967305 4.725418 6.518970 2.786002 1.353485 8 N 7.173831 4.964879 6.372683 4.795703 2.186438 9 N 9.345740 12.809139 15.783772 9.531816 11.050249 10 C 3.869028 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690747 2.945400 6.374825 2.407524 1.452483 13 C 5.022104 2.367086 4.131424 2.420078 2.912642 14 C 3.907782 4.086968 6.386124 2.814966 5.029791 15 C 1.746878 4.122685 7.829419 3.029060 4.310209 16 C 5.223001 1.354544 3.585071 3.732191 3.463636 17 C 6.261886 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229186 9.969032 4.402172 5.654823 19 C 6.521448 2.334567 2.343047 4.864207 4.500108 20 C 7.398977 4.104898 2.352476 4.138058 4.650952 21 C 5.973871 3.810595 6.091198 4.213086 1.340094 22 C 1.716314 5.985018 10.141178 5.146609 5.883807 23 C 7.483058 3.586152 1.342122 4.990892 4.980683 24 C 3.981809 7.608316 11.130761 5.192943 6.600615 25 C 7.102609 5.362076 6.591704 4.030131 2.090827 26 C 4.703768 8.694883 12.429724 6.560424 7.735982 27 C 4.972216 8.030484 11.074016 4.902455 6.657820 28 C 6.076777 9.967113 13.534388 7.478994 8.745915 29 C 6.288665 9.391239 12.295552 6.070283 7.804887 30 C 6.760813 10.283001 13.476589 7.271031 8.779423 31 C 8.190623 11.677203 14.741430 8.498588 10.016706 32 H 2.769236 2.321599 6.056538 3.303139 4.109176 33 H 3.306485 3.873904 7.430265 2.592345 2.073600 34 H 3.423001 2.290402 6.337536 3.353696 2.059856 35 H 4.374087 4.941993 6.946096 2.526165 5.194452 36 H 4.778493 3.909653 5.457758 3.101846 5.179751 37 H 3.805944 4.594045 7.069447 3.843609 5.940973 38 H 5.231920 4.596125 6.387196 0.976271 2.455632 39 H 6.478657 4.487161 4.492455 2.333644 3.858012 40 H 6.916786 2.572489 2.607778 5.834776 5.199825 41 H 8.356740 5.187733 2.591753 4.761155 5.447666 42 H 5.871848 3.444828 6.125446 4.887054 2.129260 43 H 2.452045 6.797030 11.099765 6.190830 6.710569 44 H 8.040159 6.362248 7.082368 4.626336 3.132084 45 H 4.433533 8.668786 12.662249 7.058671 7.992222 46 H 4.901229 7.412100 10.154344 3.969063 5.991522 47 H 6.775763 10.824222 14.525665 8.518815 9.656961 48 H 7.110880 9.867791 12.417619 6.219846 8.098818 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944913 2.249154 0.000000 9 N 7.609139 10.670775 12.634118 0.000000 10 C 3.222639 2.980636 4.501278 10.366700 0.000000 11 C 2.493144 4.460059 5.940997 10.043772 1.559572 12 C 3.562868 2.435465 3.608121 10.394827 1.545835 13 C 4.666820 3.413794 4.407087 11.812863 1.534896 14 C 3.026742 5.387657 7.028653 10.100163 2.552841 15 C 1.294509 4.904984 6.494617 8.864853 2.558650 16 C 5.506864 4.293179 4.675506 12.903345 2.568647 17 C 5.500777 3.694426 4.729772 12.216765 2.550087 18 C 1.380419 6.004563 7.746936 6.860198 4.439604 19 C 6.837160 5.211071 5.222593 14.203275 3.858652 20 C 6.833219 4.715183 5.267828 13.572729 3.841501 21 C 6.035775 2.196547 1.321441 12.223734 3.607113 22 C 2.310345 6.499840 7.948116 7.763298 4.817954 23 C 7.385054 5.360203 5.476409 14.483153 4.324182 24 C 2.458987 6.711176 8.584834 5.385872 5.546768 25 C 6.394657 1.319648 1.353654 11.696591 4.131091 26 C 3.742795 7.899372 9.661452 4.826413 6.834974 27 C 2.834358 6.492400 8.547479 4.827816 5.598374 28 C 4.877157 8.749895 10.577882 3.505768 7.930688 29 C 4.217643 7.498781 9.567347 3.506601 6.889037 30 C 5.070201 8.573649 10.537594 2.591244 7.957275 31 C 6.469863 9.704547 11.673122 1.157465 9.278287 32 H 3.325009 4.972104 6.096203 10.932758 2.140262 33 H 2.945195 2.741990 4.156932 9.416515 2.159467 34 H 4.039384 3.306868 3.916439 11.073471 2.190108 35 H 2.798506 5.294897 7.175586 9.317544 2.829825 36 H 4.063078 5.511925 6.989035 11.063087 2.770564 37 H 3.260644 6.391977 7.985919 10.147356 3.500255 38 H 3.785157 1.939528 4.073106 9.695215 1.941838 39 H 5.283139 3.548279 4.969611 11.525009 2.716205 40 H 7.563692 6.044645 5.772675 15.036525 4.718822 41 H 7.581037 5.292653 5.856657 13.993372 4.713444 42 H 6.381441 3.225870 2.149557 12.822527 4.015811 43 H 3.352698 7.361573 8.691958 7.729664 5.837567 44 H 7.104127 2.100440 2.149791 11.865693 4.966003 45 H 4.102057 8.321361 9.927789 5.627698 7.128972 46 H 2.454166 5.734633 7.876175 5.645875 4.812086 47 H 5.842125 9.705235 11.457134 3.487610 8.911073 48 H 4.846328 7.621328 9.751826 3.488860 7.211304 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481740 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442301 5.911484 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741255 4.799343 2.435528 4.689841 6.172157 21 C 4.906916 2.534533 3.630140 6.128940 5.435023 22 C 3.915957 4.588362 6.198480 4.752752 2.437039 23 C 5.062659 5.077193 2.789307 5.182696 6.521384 24 C 4.943722 5.557891 7.046796 5.336506 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168888 6.702315 8.340934 6.600377 4.727594 27 C 5.221938 5.789593 7.053465 5.390271 4.121438 28 C 7.359260 7.823447 9.441748 7.676879 5.974096 29 C 6.582511 7.054474 8.321374 6.660316 5.505287 30 C 7.540191 7.980308 9.436507 7.705979 6.302365 31 C 8.919210 9.304553 10.739031 9.017146 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745669 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734210 3.779310 3.761192 39 H 3.766051 3.875920 2.128356 3.651253 4.959474 40 H 5.136660 5.075877 3.422148 5.617403 6.451577 41 H 5.627214 5.708557 3.420823 5.398476 7.033817 42 H 5.097115 2.872670 3.943418 6.407544 5.614301 43 H 4.949954 5.468419 7.200704 5.791720 3.496114 44 H 6.495968 4.465831 5.024070 7.292691 6.998827 45 H 6.352809 6.887988 8.610031 6.898608 4.855070 46 H 4.569972 5.179206 6.204771 4.639700 3.714099 47 H 8.297598 8.730640 10.426667 8.647341 6.869663 48 H 7.045087 7.476910 8.566677 6.994302 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381746 2.781372 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761323 4.310902 6.813603 4.518743 4.991473 22 C 6.653457 7.303325 1.365162 8.000753 8.563183 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908482 7.807553 1.474510 9.259000 9.174056 25 C 4.884929 4.335533 7.259156 5.552323 5.060302 26 C 9.119635 9.163920 2.508819 10.482847 10.526056 27 C 8.102168 7.584410 2.482817 9.406172 8.956616 28 C 10.312643 10.156693 3.777597 11.669500 11.532987 29 C 9.421267 8.751551 3.760970 10.708800 10.114347 30 C 10.451518 9.975814 4.268980 11.775842 11.350075 31 C 11.800736 11.196996 5.702741 13.111166 12.562350 32 H 2.730161 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621855 5.458312 5.741268 34 H 2.886227 4.123277 4.772277 4.158203 5.112105 35 H 4.556614 3.852611 4.095670 5.578573 5.003821 36 H 3.369190 3.012594 5.347118 4.151959 3.854502 37 H 4.537840 4.636412 4.297592 5.499075 5.579844 38 H 4.018979 2.901432 4.941871 5.074522 4.220430 39 H 3.346728 1.082510 6.629620 3.863828 2.145743 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700235 4.808440 7.077996 4.385733 5.369789 43 H 7.573005 8.342656 2.208949 8.908600 9.588882 44 H 5.769256 4.883565 7.970887 6.332163 5.513942 45 H 9.243974 9.555133 2.738249 10.607683 10.889880 46 H 7.337870 6.623267 2.669538 8.598752 7.985517 47 H 11.244608 11.186999 4.651642 12.609351 12.561423 48 H 9.757878 8.831063 4.627893 10.992460 10.162618 21 22 23 24 25 21 C 0.000000 22 C 6.878602 0.000000 23 C 5.059396 8.842056 0.000000 24 C 7.796842 2.536421 9.799519 0.000000 25 C 2.090658 7.685065 5.603405 7.941563 0.000000 26 C 8.858055 3.024206 11.097968 1.399388 9.079938 27 C 7.926364 3.767807 9.757165 1.398642 7.711877 28 C 9.884336 4.405457 12.201773 2.419769 9.893032 29 C 9.055931 4.948759 10.991045 2.419813 8.649285 30 C 9.976862 5.208544 12.156847 2.794629 9.699882 31 C 11.201746 6.618672 13.431955 4.228408 10.773441 32 H 4.947216 4.215794 4.824630 5.691174 6.037782 33 H 3.195667 3.839076 6.118456 4.637743 3.873897 34 H 2.645965 4.605485 5.097895 6.031640 4.138473 35 H 6.406641 4.861291 5.736617 4.900055 6.528371 36 H 6.159563 5.777529 4.329356 6.398920 6.583052 37 H 7.008449 4.625870 5.935973 5.362750 7.594563 38 H 3.697146 5.684937 5.120546 5.623539 3.160191 39 H 4.698335 7.295134 3.367642 7.440007 4.283001 40 H 5.025311 8.494591 2.159903 9.968123 6.297055 41 H 5.777232 9.439752 2.140102 9.853651 5.528273 42 H 1.080585 6.936343 5.163042 8.177388 3.149564 43 H 7.617169 1.079287 9.813020 2.940812 8.493922 44 H 3.135119 8.509984 6.189969 8.513107 1.080679 45 H 9.031820 2.727617 11.339846 2.159958 9.481644 46 H 7.302217 4.030899 8.852329 2.142500 6.975122 47 H 10.748634 5.065561 13.191738 3.402125 10.819625 48 H 9.362481 5.889193 11.143573 3.402376 8.723458 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806690 6.141414 8.073274 7.518862 8.387846 33 H 5.731813 4.917576 6.823796 6.153521 7.008317 34 H 7.067734 6.470491 8.280251 7.775325 8.595836 35 H 6.224260 4.701992 7.166585 5.886458 7.024689 36 H 7.680912 6.375580 8.741087 7.614184 8.715070 37 H 6.504461 5.571646 7.605627 6.821277 7.746806 38 H 6.955629 5.255091 7.803172 6.327418 7.532578 39 H 8.826256 7.037786 9.711299 8.112396 9.396681 40 H 11.132492 10.224377 12.368134 11.554362 12.564770 41 H 11.230630 9.507889 12.165842 10.588770 11.876842 42 H 9.167988 8.470819 10.274732 9.656009 10.499818 43 H 2.913652 4.308253 4.247043 5.307072 5.284605 44 H 9.651679 8.132968 10.353624 8.948665 10.033878 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327255 3.265163 0.000000 34 H 9.959621 2.608900 1.777350 0.000000 35 H 8.271474 3.056879 4.254528 4.738788 0.000000 36 H 9.999298 2.498746 4.718845 4.533595 1.773682 37 H 9.061975 2.475384 4.855803 4.874969 1.772259 38 H 8.700232 4.038326 2.603661 3.470056 3.477682 39 H 10.548632 4.311492 4.531880 4.585637 3.549690 40 H 13.927010 4.477943 6.132911 4.635488 6.447295 41 H 13.026637 5.789064 6.596796 6.113126 5.568037 42 H 11.771198 4.910166 3.575970 2.545161 6.840900 43 H 6.623865 5.149576 4.681496 5.390054 5.915648 44 H 11.009794 6.969150 4.770589 5.190582 7.126343 45 H 4.580014 6.836080 5.939983 7.091136 6.682217 46 H 4.595033 5.574957 4.423283 5.960464 3.854305 47 H 2.673218 8.949858 7.714440 9.121574 8.182213 48 H 2.673265 8.047491 6.637720 8.294655 6.107547 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163257 4.707227 2.416146 0.000000 40 H 4.955242 6.143328 6.051624 4.946092 0.000000 41 H 4.522484 6.287176 4.770832 2.497655 4.292754 42 H 6.428771 7.184701 4.526894 5.369503 4.672729 43 H 6.811775 5.584837 6.680565 8.355614 9.334185 44 H 7.266026 8.341989 3.683772 4.666421 7.111656 45 H 7.984672 6.706349 7.484924 9.329386 11.167924 46 H 5.552175 4.970022 4.337034 6.019825 9.470228 47 H 9.723106 8.513948 8.835257 10.768347 13.269639 48 H 7.863784 7.240288 6.405980 8.085218 11.896541 41 42 43 44 45 41 H 0.000000 42 H 6.244328 0.000000 43 H 10.484361 7.601780 0.000000 44 H 5.792659 4.165204 9.321251 0.000000 45 H 11.664994 9.218191 2.253688 10.135976 0.000000 46 H 8.490681 7.913969 4.778571 7.369981 4.288527 47 H 13.215804 11.090552 4.696745 11.287989 2.452415 48 H 10.533771 10.054112 6.327481 8.902156 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995397828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2534 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000649 -0.000002925 -0.000001960 2 9 0.000000430 -0.000002174 -0.000000369 3 9 -0.000000297 0.000001309 0.000000339 4 8 -0.000000276 0.000001440 0.000000613 5 7 0.000000217 -0.000000891 0.000002784 6 7 -0.000000054 -0.000000250 -0.000001375 7 7 -0.000000371 0.000000329 0.000003820 8 7 -0.000000030 -0.000000862 0.000005161 9 7 -0.000000432 0.000002176 -0.000000588 10 6 -0.000000054 0.000000049 0.000000204 11 6 0.000000133 -0.000000344 -0.000001532 12 6 0.000000178 -0.000001239 0.000001363 13 6 -0.000000056 0.000000385 0.000000362 14 6 -0.000000123 0.000001077 -0.000002538 15 6 0.000000279 -0.000001006 -0.000001779 16 6 0.000000238 -0.000000663 -0.000000165 17 6 -0.000000372 0.000001858 0.000000545 18 6 0.000000457 -0.000001110 -0.000001496 19 6 -0.000000030 -0.000000461 -0.000000110 20 6 -0.000000392 0.000002212 0.000000571 21 6 0.000000228 -0.000001700 0.000003747 22 6 0.000000502 -0.000002654 -0.000002074 23 6 -0.000000165 0.000000997 0.000000467 24 6 0.000000050 -0.000000462 -0.000001435 25 6 -0.000000150 0.000000296 0.000004879 26 6 0.000000221 -0.000001233 -0.000001743 27 6 -0.000000145 0.000001003 -0.000000785 28 6 0.000000201 -0.000000544 -0.000001573 29 6 -0.000000372 0.000001737 -0.000000753 30 6 -0.000000183 0.000000875 -0.000000857 31 6 -0.000000129 0.000001676 -0.000000924 32 1 0.000000282 -0.000001265 -0.000001879 33 1 0.000000201 -0.000001365 0.000001346 34 1 0.000000422 -0.000002271 0.000000974 35 1 -0.000000275 0.000001901 -0.000002324 36 1 -0.000000212 0.000001461 -0.000002615 37 1 0.000000024 0.000000643 -0.000003832 38 1 -0.000000369 0.000001447 0.000001704 39 1 -0.000000573 0.000002779 0.000000744 40 1 0.000000286 -0.000001357 -0.000000236 41 1 -0.000000641 0.000003335 0.000000874 42 1 0.000000420 -0.000002813 0.000003528 43 1 0.000000732 -0.000003567 -0.000002121 44 1 -0.000000443 0.000001196 0.000005868 45 1 0.000000538 -0.000002419 -0.000002126 46 1 -0.000000298 0.000001698 -0.000000651 47 1 0.000000279 -0.000001220 -0.000001784 48 1 -0.000000527 0.000002915 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 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= -5.32D-11 DEPred=-3.22D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.62129326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.832081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742084 2.564965 2 9 0 -3.544093 -1.096305 1.742072 3 9 0 -7.012066 -1.095463 -1.396295 4 8 0 -0.865233 0.259256 -1.277713 5 7 0 -2.115867 2.041385 0.697997 6 7 0 1.541442 -1.027592 0.241460 7 7 0 -1.825201 2.732961 -0.428571 8 7 0 -3.466566 3.760636 0.715326 9 7 0 8.631459 0.989087 -1.646307 10 6 0 -1.554564 -0.222014 -0.147395 11 6 0 -0.891110 -1.573627 0.259094 12 6 0 -1.418862 0.803654 1.001168 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807397 -2.533729 -0.931432 15 6 0 0.474803 -1.398866 0.874065 16 6 0 -3.958746 -0.882446 0.470412 17 6 0 -3.520400 -0.262426 -1.771216 18 6 0 2.647327 -0.984038 1.066492 19 6 0 -5.295154 -1.103960 0.198073 20 6 0 -4.854919 -0.471520 -2.097403 21 6 0 -3.096824 2.668754 1.361308 22 6 0 2.403782 -1.338309 2.362195 23 6 0 -5.719129 -0.888647 -1.101619 24 6 0 3.943461 -0.568810 0.499215 25 6 0 -2.662889 3.751175 -0.373890 26 6 0 5.124095 -0.627952 1.248144 27 6 0 4.002210 -0.102734 -0.818177 28 6 0 6.330493 -0.227908 0.702073 29 6 0 5.204153 0.298948 -1.375124 30 6 0 6.375553 0.238902 -0.615453 31 6 0 7.623703 0.653837 -1.186131 32 1 0 -1.536250 -2.013691 1.023194 33 1 0 -0.361589 1.030406 1.145491 34 1 0 -1.833005 0.414649 1.929552 35 1 0 -0.149582 -2.126552 -1.698740 36 1 0 -1.795152 -2.698600 -1.365864 37 1 0 -0.410391 -3.497920 -0.606847 38 1 0 -1.056857 1.213252 -1.356954 39 1 0 -2.821395 0.056151 -2.533927 40 1 0 -5.975928 -1.431719 0.973063 41 1 0 -5.224422 -0.316809 -3.103694 42 1 0 -3.499201 2.303523 2.295313 43 1 0 3.089957 -1.379087 3.194278 44 1 0 -2.689067 4.508816 -1.144061 45 1 0 5.108164 -0.995945 2.267390 46 1 0 3.089245 -0.058902 -1.398313 47 1 0 7.239668 -0.278117 1.289767 48 1 0 5.240056 0.660394 -2.396309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099215 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302756 8.709152 3.123451 4.796139 7 N 5.967302 4.725416 6.518964 2.786000 1.353484 8 N 7.173822 4.964886 6.372693 4.795706 2.186438 9 N 9.345741 12.809138 15.783780 9.531823 11.050253 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690741 2.945401 6.374826 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907785 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029062 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463638 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969032 4.402176 5.654819 19 C 6.521441 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138057 4.650952 21 C 5.973861 3.810604 6.091209 4.213088 1.340094 22 C 1.716314 5.985009 10.141174 5.146610 5.883800 23 C 7.483052 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608312 11.130763 5.192947 6.600612 25 C 7.102604 5.362078 6.591704 4.030132 2.090827 26 C 4.703768 8.694872 12.429723 6.560422 7.735959 27 C 4.972216 8.030488 11.074024 4.902470 6.657844 28 C 6.076777 9.967104 13.534388 7.478994 8.745896 29 C 6.288666 9.391243 12.295561 6.070297 7.804909 30 C 6.760814 10.282999 13.476594 7.271037 8.779425 31 C 8.190624 11.677202 14.741437 8.498595 10.016709 32 H 2.769236 2.321597 6.056536 3.303139 4.109178 33 H 3.306481 3.873905 7.430265 2.592344 2.073600 34 H 3.422992 2.290405 6.337537 3.353696 2.059856 35 H 4.374090 4.941993 6.946100 2.526163 5.194451 36 H 4.778494 3.909655 5.457762 3.101844 5.179753 37 H 3.805948 4.594046 7.069451 3.843607 5.940973 38 H 5.231921 4.596124 6.387192 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333644 3.858012 40 H 6.916778 2.572489 2.607779 5.834775 5.199826 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871834 3.444840 6.125463 4.887057 2.129260 43 H 2.452044 6.797020 11.099760 6.190831 6.710562 44 H 8.040156 6.362249 7.082365 4.626336 3.132084 45 H 4.433534 8.668771 12.662246 7.058665 7.992183 46 H 4.901230 7.412111 10.154356 3.969088 5.991569 47 H 6.775763 10.824209 14.525663 8.518811 9.656930 48 H 7.110881 9.867800 12.417631 6.219865 8.098856 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944913 2.249154 0.000000 9 N 7.609139 10.670788 12.634120 0.000000 10 C 3.222641 2.980634 4.501282 10.366704 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562866 2.435466 3.608121 10.394828 1.545835 13 C 4.666822 3.413789 4.407094 11.812868 1.534895 14 C 3.026742 5.387654 7.028657 10.100162 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293175 4.675514 12.903347 2.568647 17 C 5.500780 3.694420 4.729780 12.216773 2.550087 18 C 1.380419 6.004565 7.746930 6.860199 4.439604 19 C 6.837160 5.211067 5.222602 14.203278 3.858652 20 C 6.833222 4.715176 5.267837 13.572738 3.841501 21 C 6.035772 2.196546 1.321441 12.223733 3.607116 22 C 2.310345 6.499839 7.948106 7.763299 4.817951 23 C 7.385056 5.360197 5.476419 14.483160 4.324182 24 C 2.458987 6.711181 8.584830 5.385873 5.546769 25 C 6.394659 1.319648 1.353654 11.696600 4.131091 26 C 3.742797 7.899356 9.661420 4.826413 6.834968 27 C 2.834356 6.492433 8.547507 4.827817 5.598384 28 C 4.877158 8.749883 10.577855 3.505768 7.930684 29 C 4.217642 7.498813 9.567373 3.506602 6.889047 30 C 5.070201 8.573659 10.537594 2.591244 7.957278 31 C 6.469863 9.704558 11.673123 1.157465 9.278290 32 H 3.325009 4.972104 6.096207 10.932758 2.140261 33 H 2.945192 2.741993 4.156931 9.416515 2.159467 34 H 4.039381 3.306868 3.916439 11.073470 2.190109 35 H 2.798508 5.294893 7.175589 9.317544 2.829825 36 H 4.063079 5.511921 6.989042 11.063086 2.770565 37 H 3.260643 6.391975 7.985923 10.147351 3.500255 38 H 3.785163 1.939527 4.073108 9.695227 1.941838 39 H 5.283144 3.548272 4.969618 11.525020 2.716206 40 H 7.563690 6.044640 5.772684 15.036527 4.718822 41 H 7.581041 5.292645 5.856666 13.993383 4.713444 42 H 6.381435 3.225870 2.149558 12.822519 4.015815 43 H 3.352698 7.361573 8.691947 7.729666 5.837565 44 H 7.104131 2.100440 2.149791 11.865708 4.966003 45 H 4.102061 8.321328 9.927737 5.627697 7.128962 46 H 2.454162 5.734691 7.876229 5.645876 4.812105 47 H 5.842127 9.705212 11.457091 3.487609 8.911066 48 H 4.846326 7.621377 9.751874 3.488861 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488326 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442297 5.911484 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816901 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435021 22 C 3.915957 4.588355 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521383 24 C 4.943722 5.557888 7.046797 5.336507 3.586237 25 C 5.647424 3.482279 4.228029 6.576756 6.158362 26 C 6.168890 6.702296 8.340930 6.600389 4.727596 27 C 5.221936 5.789609 7.053474 5.390258 4.121437 28 C 7.359261 7.823431 9.441746 7.676888 5.974097 29 C 6.582509 7.054489 8.321383 6.660304 5.505286 30 C 7.540191 7.980308 9.436510 7.705978 6.302365 31 C 8.919210 9.304553 10.739036 9.017145 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181707 3.547714 1.089622 2.745671 36 H 2.173326 4.243844 2.708313 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717111 38 H 3.225799 2.420652 2.734207 3.779307 3.761195 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075878 3.422148 5.617405 6.451574 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943429 6.407550 5.614297 43 H 4.949953 5.468413 7.200700 5.791722 3.496113 44 H 6.495969 4.465832 5.024069 7.292690 6.998829 45 H 6.352814 6.887957 8.610023 6.898630 4.855073 46 H 4.569969 5.179241 6.204786 4.639673 3.714097 47 H 8.297601 8.730616 10.426661 8.647356 6.869664 48 H 7.045084 7.476936 8.566691 6.994282 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761333 4.310910 6.813595 4.518754 4.991482 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908481 7.807557 1.474510 9.259000 9.174060 25 C 4.884930 4.335532 7.259155 5.552324 5.060301 26 C 9.119628 9.163920 2.508819 10.482842 10.526056 27 C 8.102174 7.584421 2.482817 9.406178 8.956626 28 C 10.312638 10.156694 3.777598 11.669496 11.532989 29 C 9.421274 8.751563 3.760970 10.708807 10.114357 30 C 10.451519 9.975821 4.268980 11.775844 11.350082 31 C 11.800738 11.197004 5.702742 13.111169 12.562358 32 H 2.730159 3.848702 4.308639 3.954465 4.809364 33 H 4.129682 4.489619 3.621850 5.458313 5.741267 34 H 2.886229 4.123278 4.772270 4.158205 5.112105 35 H 4.556616 3.852614 4.095674 5.578576 5.003824 36 H 3.369193 3.012596 5.347120 4.151963 3.854505 37 H 4.537842 4.636414 4.297593 5.499077 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808451 7.077984 4.385750 5.369803 43 H 7.572998 8.342654 2.208949 8.908592 9.588879 44 H 5.769256 4.883563 7.970889 6.332161 5.513939 45 H 9.243963 9.555130 2.738251 10.607675 10.889878 46 H 7.337883 6.623283 2.669538 8.598764 7.985531 47 H 11.244600 11.186998 4.651642 12.609344 12.561423 48 H 9.757889 8.831078 4.627893 10.992471 10.162632 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796835 2.536421 9.799521 0.000000 25 C 2.090657 7.685061 5.603405 7.941564 0.000000 26 C 8.858023 3.024205 11.097966 1.399388 9.079915 27 C 7.926385 3.767808 9.757173 1.398642 7.711910 28 C 9.884308 4.405457 12.201773 2.419770 9.893013 29 C 9.055951 4.948761 10.991054 2.419813 8.649317 30 C 9.976858 5.208545 12.156852 2.794630 9.699889 31 C 11.201743 6.618674 13.431961 4.228409 10.773450 32 H 4.947221 4.215793 4.824628 5.691174 6.037784 33 H 3.195664 3.839070 6.118456 4.637739 3.873898 34 H 2.645965 4.605475 5.097896 6.031634 4.138473 35 H 6.406644 4.861294 5.736621 4.900058 6.528370 36 H 6.159570 5.777530 4.329360 6.398922 6.583053 37 H 7.008453 4.625872 5.935976 5.362749 7.594563 38 H 3.697148 5.684941 5.120542 5.623547 3.160192 39 H 4.698341 7.295135 3.367642 7.440014 4.283000 40 H 5.025321 8.494584 2.159903 9.968121 6.297056 41 H 5.777240 9.439751 2.140102 9.853657 5.528271 42 H 1.080585 6.936326 5.163059 8.177376 3.149565 43 H 7.617155 1.079287 9.813015 2.940813 8.493918 44 H 3.135119 8.509982 6.189966 8.513111 1.080679 45 H 9.031768 2.727615 11.339842 2.159958 9.481602 46 H 7.302264 4.030901 8.852342 2.142500 6.975182 47 H 10.748592 5.065560 13.191736 3.402125 10.819592 48 H 9.362520 5.889196 11.143585 3.402376 8.723511 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141411 8.073275 7.518860 8.387846 33 H 5.731790 4.917595 6.823777 6.153536 7.008315 34 H 7.067713 6.470504 8.280234 7.775336 8.595833 35 H 6.224274 4.701978 7.166597 5.886446 7.024690 36 H 7.680924 6.375569 8.741097 7.614174 8.715070 37 H 6.504478 5.571623 7.605640 6.821257 7.746802 38 H 6.955626 5.255117 7.803170 6.327442 7.532589 39 H 8.826260 7.037800 9.711304 8.112409 9.396690 40 H 11.132485 10.224382 12.368128 11.554367 12.564770 41 H 11.230633 9.507900 12.165847 10.588781 11.876851 42 H 9.167951 8.470835 10.274699 9.656023 10.499808 43 H 2.913650 4.308256 4.247043 5.307076 5.284608 44 H 9.651659 8.133005 10.353609 8.948703 10.033888 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327254 3.265166 0.000000 34 H 9.959619 2.608904 1.777350 0.000000 35 H 8.271474 3.056879 4.254524 4.738788 0.000000 36 H 9.999298 2.498745 4.718844 4.533598 1.773681 37 H 9.061971 2.475385 4.855801 4.874971 1.772259 38 H 8.700244 4.038326 2.603663 3.470057 3.477679 39 H 10.548642 4.311491 4.531880 4.585638 3.549692 40 H 13.927011 4.477940 6.132911 4.635490 6.447297 41 H 13.026647 5.789061 6.596796 6.113126 5.568040 42 H 11.771190 4.910173 3.575965 2.545159 6.840904 43 H 6.623867 5.149574 4.681490 5.390043 5.915651 44 H 11.009807 6.969151 4.770590 5.190582 7.126342 45 H 4.580014 6.836085 5.939946 7.091102 6.682241 46 H 4.595033 5.574952 4.423323 5.960493 3.854274 47 H 2.673218 8.949861 7.714412 9.121548 8.182230 48 H 2.673265 8.047487 6.637747 8.294676 6.107525 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955246 6.143331 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428782 7.184707 4.526896 5.369512 4.672747 43 H 6.811776 5.584840 6.680568 8.355616 9.334176 44 H 7.266025 8.341989 3.683772 4.666419 7.111655 45 H 7.984693 6.706382 7.484912 9.329386 11.167913 46 H 5.552152 4.969981 4.337078 6.019843 9.470238 47 H 9.723121 8.513969 8.835250 10.768350 13.269630 48 H 7.863766 7.240255 6.406015 8.085236 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484359 7.601760 0.000000 44 H 5.792655 4.165204 9.321249 0.000000 45 H 11.664995 9.218134 2.253681 10.135936 0.000000 46 H 8.490695 7.914009 4.778575 7.370045 4.288527 47 H 13.215807 11.090504 4.696743 11.287959 2.452413 48 H 10.533785 10.054144 6.327485 8.902217 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994223714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3390 2502. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000512 -0.000002948 -0.000002137 2 9 0.000000433 -0.000002135 -0.000000403 3 9 -0.000000159 0.000001322 0.000000393 4 8 -0.000000282 0.000001434 0.000000559 5 7 0.000000008 -0.000000927 0.000002981 6 7 -0.000000121 -0.000000360 -0.000001300 7 7 -0.000000006 0.000000181 0.000003703 8 7 0.000000057 -0.000001041 0.000005104 9 7 -0.000000501 0.000002152 -0.000000608 10 6 0.000000138 0.000000164 0.000000170 11 6 0.000000240 -0.000000438 -0.000001372 12 6 0.000000100 -0.000001045 0.000001304 13 6 -0.000000031 0.000000425 0.000000183 14 6 -0.000000083 0.000000992 -0.000002662 15 6 0.000000398 -0.000000904 -0.000001673 16 6 0.000000004 -0.000000786 0.000000145 17 6 -0.000000501 0.000001884 0.000000379 18 6 0.000000164 -0.000001091 -0.000001792 19 6 0.000000094 -0.000000441 -0.000000034 20 6 -0.000000449 0.000002172 0.000000678 21 6 0.000000315 -0.000001743 0.000003709 22 6 0.000000620 -0.000002668 -0.000001791 23 6 -0.000000270 0.000001032 0.000000213 24 6 0.000000163 -0.000000418 -0.000001436 25 6 -0.000000483 0.000000520 0.000005085 26 6 0.000000377 -0.000001283 -0.000001686 27 6 -0.000000169 0.000001122 -0.000000981 28 6 0.000000170 -0.000000643 -0.000001433 29 6 -0.000000405 0.000001751 -0.000000665 30 6 -0.000000271 0.000000897 -0.000001023 31 6 -0.000000030 0.000001711 -0.000000862 32 1 0.000000294 -0.000001242 -0.000001881 33 1 0.000000179 -0.000001373 0.000001342 34 1 0.000000402 -0.000002313 0.000000957 35 1 -0.000000302 0.000001917 -0.000002283 36 1 -0.000000204 0.000001472 -0.000002606 37 1 -0.000000021 0.000000671 -0.000003811 38 1 -0.000000323 0.000001445 0.000001709 39 1 -0.000000511 0.000002764 0.000000805 40 1 0.000000273 -0.000001363 -0.000000243 41 1 -0.000000654 0.000003325 0.000000882 42 1 0.000000399 -0.000002762 0.000003495 43 1 0.000000803 -0.000003568 -0.000002103 44 1 -0.000000389 0.000001184 0.000005802 45 1 0.000000525 -0.000002450 -0.000002138 46 1 -0.000000281 0.000001701 -0.000000605 47 1 0.000000311 -0.000001239 -0.000001784 48 1 -0.000000534 0.000002940 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005802 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000051 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= 2.27D-11 DEPred=-7.83D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.39544350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 -0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13168 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11538 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00001 -0.00001 -0.97966 D11 1.10998 -0.00000 0.00000 -0.00001 -0.00001 1.10998 D12 -3.11383 0.00000 0.00000 -0.00001 -0.00001 -3.11384 D13 2.12968 -0.00000 0.00000 -0.00001 -0.00001 2.12967 D14 -2.06387 -0.00000 0.00000 -0.00001 -0.00001 -2.06388 D15 -0.00449 -0.00000 0.00000 -0.00001 -0.00001 -0.00450 D16 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00000 0.00000 -3.11644 D19 0.03061 0.00000 0.00000 0.00000 0.00000 0.03062 D20 -0.00666 0.00000 0.00000 -0.00000 -0.00000 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 0.00000 0.00000 -0.00000 -0.00000 -0.91215 D31 1.25637 -0.00000 0.00000 -0.00000 -0.00000 1.25636 D32 -2.97869 0.00000 0.00000 -0.00000 -0.00000 -2.97870 D33 -2.98154 -0.00000 0.00000 -0.00000 -0.00000 -2.98155 D34 -0.81302 -0.00000 0.00000 -0.00001 -0.00001 -0.81303 D35 1.23510 -0.00000 0.00000 -0.00000 -0.00000 1.23510 D36 1.18126 -0.00000 0.00000 -0.00000 -0.00000 1.18126 D37 -2.93341 -0.00000 0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88528 0.00000 0.00000 -0.00000 -0.00000 -0.88529 D39 1.16857 0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 -0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14136 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-2.15641 D66 0.95497 -0.00000 0.00000 0.00001 0.00001 0.95498 D67 -0.09380 0.00000 0.00000 0.00001 0.00001 -0.09379 D68 3.01759 -0.00000 0.00000 0.00001 0.00001 3.01759 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 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0.00001 0.00001 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12921 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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=-1.593004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748015 -1.742083 2.564976 2 9 0 -3.544099 -1.096291 1.742076 3 9 0 -7.012061 -1.095466 -1.396302 4 8 0 -0.865227 0.259247 -1.277710 5 7 0 -2.115865 2.041387 0.697988 6 7 0 1.541440 -1.027592 0.241468 7 7 0 -1.825190 2.732960 -0.428580 8 7 0 -3.466570 3.760634 0.715296 9 7 0 8.631448 0.989104 -1.646313 10 6 0 -1.554562 -0.222016 -0.147390 11 6 0 -0.891110 -1.573628 0.259109 12 6 0 -1.418863 0.803658 1.001167 13 6 0 -3.034122 -0.459192 -0.479888 14 6 0 -0.807400 -2.533739 -0.931410 15 6 0 0.474803 -1.398865 0.874077 16 6 0 -3.958747 -0.882440 0.470414 17 6 0 -3.520393 -0.262436 -1.771218 18 6 0 2.647328 -0.984039 1.066496 19 6 0 -5.295155 -1.103954 0.198072 20 6 0 -4.854911 -0.471530 -2.097407 21 6 0 -3.096832 2.668756 1.361286 22 6 0 2.403788 -1.338309 2.362200 23 6 0 -5.719125 -0.888649 -1.101623 24 6 0 3.943460 -0.568810 0.499216 25 6 0 -2.662881 3.751172 -0.373911 26 6 0 5.124105 -0.628009 1.248122 27 6 0 4.002195 -0.102675 -0.818156 28 6 0 6.330501 -0.227961 0.702049 29 6 0 5.204135 0.299013 -1.375104 30 6 0 6.375547 0.238911 -0.615455 31 6 0 7.623695 0.653850 -1.186135 32 1 0 -1.536251 -2.013683 1.023213 33 1 0 -0.361590 1.030410 1.145493 34 1 0 -1.833009 0.414657 1.929551 35 1 0 -0.149583 -2.126569 -1.698720 36 1 0 -1.795155 -2.698610 -1.365841 37 1 0 -0.410398 -3.497928 -0.606817 38 1 0 -1.056845 1.213243 -1.356955 39 1 0 -2.821385 0.056135 -2.533927 40 1 0 -5.975932 -1.431708 0.973062 41 1 0 -5.224412 -0.316826 -3.103700 42 1 0 -3.499218 2.303528 2.295287 43 1 0 3.089966 -1.379084 3.194281 44 1 0 -2.689052 4.508810 -1.144086 45 1 0 5.108184 -0.996054 2.267349 46 1 0 3.089220 -0.058799 -1.398275 47 1 0 7.239686 -0.278215 1.289726 48 1 0 5.240029 0.660506 -2.396273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417742 0.000000 3 F 8.736625 4.677198 0.000000 4 O 4.623213 4.258280 6.295465 0.000000 5 N 5.099225 3.602083 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709149 3.123443 4.796137 7 N 5.967308 4.725417 6.518970 2.786002 1.353485 8 N 7.173836 4.964878 6.372681 4.795703 2.186438 9 N 9.345740 12.809137 15.783768 9.531810 11.050240 10 C 3.869030 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690752 2.945400 6.374825 2.407525 1.452482 13 C 5.022107 2.367086 4.131424 2.420078 2.912642 14 C 3.907780 4.086967 6.386123 2.814966 5.029791 15 C 1.746877 4.122686 7.829419 3.029059 4.310209 16 C 5.223005 1.354544 3.585071 3.732192 3.463636 17 C 6.261888 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229187 9.969031 4.402170 5.654822 19 C 6.521452 2.334567 2.343047 4.864207 4.500107 20 C 7.398979 4.104898 2.352475 4.138058 4.650952 21 C 5.973877 3.810594 6.091197 4.213086 1.340094 22 C 1.716314 5.985021 10.141179 5.146609 5.883810 23 C 7.483061 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608316 11.130759 5.192939 6.600611 25 C 7.102613 5.362075 6.591703 4.030131 2.090827 26 C 4.703768 8.694886 12.429724 6.560423 7.735987 27 C 4.972215 8.030480 11.074011 4.902445 6.657804 28 C 6.076777 9.967115 13.534386 7.478992 8.745917 29 C 6.288665 9.391235 12.295547 6.070274 7.804870 30 C 6.760813 10.283000 13.476585 7.271025 8.779416 31 C 8.190623 11.677202 14.741426 8.498582 10.016697 32 H 2.769237 2.321600 6.056539 3.303139 4.109175 33 H 3.306489 3.873904 7.430265 2.592345 2.073600 34 H 3.423007 2.290402 6.337535 3.353696 2.059856 35 H 4.374084 4.941992 6.946095 2.526165 5.194452 36 H 4.778491 3.909652 5.457757 3.101846 5.179751 37 H 3.805941 4.594045 7.069446 3.843609 5.940972 38 H 5.231922 4.596126 6.387197 0.976271 2.455633 39 H 6.478658 4.487161 4.492455 2.333643 3.858012 40 H 6.916790 2.572490 2.607778 5.834776 5.199824 41 H 8.356741 5.187733 2.591752 4.761155 5.447666 42 H 5.871855 3.444826 6.125444 4.887054 2.129260 43 H 2.452046 6.797035 11.099767 6.190830 6.710572 44 H 8.040163 6.362247 7.082367 4.626335 3.132084 45 H 4.433533 8.668792 12.662250 7.058673 7.992236 46 H 4.901229 7.412093 10.154338 3.969048 5.991496 47 H 6.775763 10.824226 14.525665 8.518814 9.656969 48 H 7.110879 9.867784 12.417612 6.219834 8.098794 6 7 8 9 10 6 N 0.000000 7 N 5.091651 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670763 12.634105 0.000000 10 C 3.222637 2.980636 4.501278 10.366695 0.000000 11 C 2.493144 4.460058 5.940997 10.043772 1.559572 12 C 3.562866 2.435465 3.608120 10.394821 1.545835 13 C 4.666818 3.413794 4.407086 11.812859 1.534896 14 C 3.026742 5.387657 7.028652 10.100167 2.552841 15 C 1.294509 4.904983 6.494617 8.864854 2.558650 16 C 5.506863 4.293179 4.675505 12.903342 2.568648 17 C 5.500775 3.694427 4.729771 12.216759 2.550087 18 C 1.380419 6.004560 7.746935 6.860199 4.439603 19 C 6.837159 5.211071 5.222591 14.203271 3.858652 20 C 6.833217 4.715184 5.267827 13.572724 3.841501 21 C 6.035772 2.196547 1.321441 12.223724 3.607113 22 C 2.310345 6.499842 7.948120 7.763297 4.817954 23 C 7.385053 5.360203 5.476407 14.483149 4.324182 24 C 2.458987 6.711170 8.584831 5.385872 5.546765 25 C 6.394654 1.319648 1.353653 11.696577 4.131090 26 C 3.742794 7.899376 9.661459 4.826413 6.834974 27 C 2.834359 6.492380 8.547460 4.827817 5.598367 28 C 4.877156 8.749895 10.577886 3.505768 7.930687 29 C 4.217644 7.498761 9.567326 3.506602 6.889030 30 C 5.070201 8.573639 10.537585 2.591244 7.957271 31 C 6.469863 9.704536 11.673111 1.157465 9.278283 32 H 3.325009 4.972104 6.096202 10.932759 2.140262 33 H 2.945193 2.741990 4.156933 9.416508 2.159467 34 H 4.039383 3.306868 3.916439 11.073466 2.190108 35 H 2.798506 5.294897 7.175585 9.317547 2.829825 36 H 4.063078 5.511925 6.989033 11.063090 2.770564 37 H 3.260647 6.391978 7.985919 10.147363 3.500255 38 H 3.785153 1.939529 4.073106 9.695205 1.941838 39 H 5.283135 3.548279 4.969611 11.525002 2.716205 40 H 7.563691 6.044644 5.772673 15.036523 4.718823 41 H 7.581035 5.292653 5.856656 13.993366 4.713445 42 H 6.381439 3.225870 2.149557 12.822518 4.015810 43 H 3.352698 7.361575 8.691963 7.729663 5.837569 44 H 7.104123 2.100440 2.149791 11.865677 4.966002 45 H 4.102055 8.321374 9.927807 5.627699 7.128975 46 H 2.454168 5.734602 7.876144 5.645876 4.812075 47 H 5.842124 9.705242 11.457145 3.487610 8.911074 48 H 4.846329 7.621298 9.751795 3.488860 7.211295 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076670 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481741 17 C 3.571356 3.638558 1.393810 3.636540 4.924495 18 C 3.676960 4.442300 5.911483 4.281161 2.220128 19 C 4.429438 4.394267 2.446961 4.843547 5.816903 20 C 4.741256 4.799343 2.435528 4.689840 6.172157 21 C 4.906915 2.534533 3.630139 6.128939 5.435024 22 C 3.915957 4.588365 6.198481 4.752751 2.437039 23 C 5.062659 5.077193 2.789307 5.182696 6.521385 24 C 4.943721 5.557889 7.046794 5.336507 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168886 6.702320 8.340934 6.600373 4.727594 27 C 5.221938 5.789580 7.053458 5.390279 4.121439 28 C 7.359259 7.823449 9.441748 7.676877 5.974095 29 C 6.582511 7.054462 8.321368 6.660323 5.505288 30 C 7.540190 7.980303 9.436503 7.705981 6.302365 31 C 8.919210 9.304547 10.739027 9.017149 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108218 33 H 2.801264 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830492 4.234384 3.119116 35 H 2.165341 4.181709 3.547711 1.089622 2.745669 36 H 2.173326 4.243843 2.708309 1.091592 3.443730 37 H 2.164220 4.701729 4.016709 1.092077 2.717112 38 H 3.225799 2.420652 2.734210 3.779310 3.761191 39 H 3.766051 3.875920 2.128356 3.651252 4.959473 40 H 5.136661 5.075877 3.422149 5.617402 6.451578 41 H 5.627215 5.708557 3.420823 5.398476 7.033816 42 H 5.097115 2.872670 3.943417 6.407543 5.614302 43 H 4.949954 5.468423 7.200706 5.791719 3.496114 44 H 6.495968 4.465831 5.024070 7.292690 6.998827 45 H 6.352807 6.887999 8.610034 6.898599 4.855068 46 H 4.569974 5.179186 6.204762 4.639714 3.714100 47 H 8.297597 8.730646 10.426668 8.647336 6.869662 48 H 7.045089 7.476893 8.566669 6.994313 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827453 0.000000 19 C 1.381746 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158219 2.421363 0.000000 21 C 3.761322 4.310901 6.813602 4.518742 4.991472 22 C 6.653459 7.303326 1.365162 8.000755 8.563184 23 C 2.360142 2.382209 8.643343 1.383950 1.382910 24 C 7.908481 7.807550 1.474510 9.258999 9.174053 25 C 4.884928 4.335532 7.259154 5.552322 5.060301 26 C 9.119637 9.163919 2.508819 10.482848 10.526054 27 C 8.102163 7.584404 2.482817 9.406167 8.956610 28 C 10.312644 10.156691 3.777597 11.669500 11.532985 29 C 9.421262 8.751544 3.760970 10.708795 10.114340 30 C 10.451516 9.975809 4.268979 11.775839 11.350071 31 C 11.800734 11.196991 5.702742 13.111163 12.562345 32 H 2.730162 3.848705 4.308640 3.954468 4.809367 33 H 4.129681 4.489620 3.621855 5.458312 5.741268 34 H 2.886227 4.123277 4.772277 4.158203 5.112105 35 H 4.556614 3.852611 4.095669 5.578572 5.003820 36 H 3.369189 3.012594 5.347118 4.151957 3.854502 37 H 4.537840 4.636412 4.297593 5.499074 5.579843 38 H 4.018980 2.901433 4.941868 5.074522 4.220431 39 H 3.346728 1.082510 6.629617 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933085 3.395037 1.083093 42 H 3.700233 4.808439 7.077997 4.385731 5.369787 43 H 7.573008 8.342657 2.208949 8.908603 9.588884 44 H 5.769256 4.883565 7.970885 6.332162 5.513941 45 H 9.243978 9.555133 2.738249 10.607686 10.889881 46 H 7.337863 6.623258 2.669538 8.598745 7.985510 47 H 11.244610 11.186998 4.651642 12.609353 12.561422 48 H 9.757871 8.831054 4.627893 10.992453 10.162610 21 22 23 24 25 21 C 0.000000 22 C 6.878606 0.000000 23 C 5.059395 8.842058 0.000000 24 C 7.796839 2.536421 9.799517 0.000000 25 C 2.090657 7.685068 5.603404 7.941558 0.000000 26 C 8.858063 3.024207 11.097968 1.399388 9.079944 27 C 7.926347 3.767806 9.757160 1.398642 7.711856 28 C 9.884340 4.405457 12.201772 2.419770 9.893034 29 C 9.055913 4.948759 10.991040 2.419813 8.649262 30 C 9.976854 5.208544 12.156844 2.794629 9.699872 31 C 11.201736 6.618672 13.431951 4.228408 10.773429 32 H 4.947215 4.215795 4.824631 5.691175 6.037782 33 H 3.195667 3.839079 6.118456 4.637740 3.873897 34 H 2.645966 4.605488 5.097895 6.031638 4.138473 35 H 6.406641 4.861289 5.736616 4.900055 6.528371 36 H 6.159561 5.777528 4.329354 6.398921 6.583051 37 H 7.008448 4.625868 5.935972 5.362753 7.594563 38 H 3.697147 5.684937 5.120547 5.623534 3.160192 39 H 4.698334 7.295133 3.367642 7.440002 4.283001 40 H 5.025309 8.494595 2.159903 9.968123 6.297054 41 H 5.777231 9.439753 2.140102 9.853648 5.528273 42 H 1.080585 6.936348 5.163041 8.177386 3.149564 43 H 7.617174 1.079287 9.813022 2.940812 8.493926 44 H 3.135119 8.509986 6.189968 8.513101 1.080679 45 H 9.031837 2.727617 11.339848 2.159958 9.481660 46 H 7.302190 4.030898 8.852322 2.142500 6.975090 47 H 10.748644 5.065561 13.191738 3.402125 10.819634 48 H 9.362455 5.889193 11.143565 3.402376 8.723425 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806690 6.141415 8.073273 7.518863 8.387846 33 H 5.731818 4.917562 6.823799 6.153507 7.008311 34 H 7.067739 6.470481 8.280255 7.775315 8.595833 35 H 6.224255 4.702000 7.166582 5.886465 7.024691 36 H 7.680908 6.375586 8.741085 7.614190 8.715072 37 H 6.504457 5.571659 7.605625 6.821290 7.746811 38 H 6.955630 5.255077 7.803170 6.327403 7.532569 39 H 8.826254 7.037779 9.711296 8.112387 9.396675 40 H 11.132494 10.224373 12.368135 11.554358 12.564768 41 H 11.230628 9.507883 12.165839 10.588763 11.876837 42 H 9.167997 8.470804 10.274737 9.655993 10.499812 43 H 2.913653 4.308252 4.247043 5.307071 5.284604 44 H 9.651684 8.132946 10.353625 8.948641 10.033865 45 H 1.083760 3.397305 2.129364 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391369 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327249 3.265162 0.000000 34 H 9.959617 2.608899 1.777350 0.000000 35 H 8.271477 3.056879 4.254528 4.738787 0.000000 36 H 9.999301 2.498746 4.718845 4.533594 1.773682 37 H 9.061982 2.475384 4.855803 4.874968 1.772259 38 H 8.700223 4.038326 2.603661 3.470056 3.477682 39 H 10.548626 4.311492 4.531880 4.585637 3.549689 40 H 13.927008 4.477944 6.132911 4.635488 6.447294 41 H 13.026632 5.789064 6.596797 6.113126 5.568036 42 H 11.771191 4.910165 3.575970 2.545161 6.840899 43 H 6.623864 5.149576 4.681499 5.390058 5.915646 44 H 11.009779 6.969150 4.770588 5.190582 7.126343 45 H 4.580015 6.836078 5.939996 7.091148 6.682207 46 H 4.595034 5.574959 4.423260 5.960447 3.854320 47 H 2.673218 8.949858 7.714447 9.121581 8.182207 48 H 2.673265 8.047493 6.637700 8.294640 6.107559 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163256 4.707226 2.416146 0.000000 40 H 4.955240 6.143327 6.051624 4.946092 0.000000 41 H 4.522483 6.287175 4.770833 2.497655 4.292754 42 H 6.428769 7.184700 4.526895 5.369502 4.672727 43 H 6.811774 5.584836 6.680565 8.355614 9.334189 44 H 7.266025 8.341989 3.683772 4.666421 7.111655 45 H 7.984664 6.706337 7.484929 9.329385 11.167928 46 H 5.552186 4.970044 4.337011 6.019815 9.470222 47 H 9.723101 8.513942 8.835258 10.768345 13.269641 48 H 7.863794 7.240307 6.405960 8.085208 11.896535 41 42 43 44 45 41 H 0.000000 42 H 6.244327 0.000000 43 H 10.484362 7.601786 0.000000 44 H 5.792659 4.165204 9.321254 0.000000 45 H 11.664993 9.218210 2.253690 10.135991 0.000000 46 H 8.490674 7.913944 4.778569 7.369946 4.288527 47 H 13.215802 11.090563 4.696746 11.287997 2.452415 48 H 10.533762 10.054088 6.327479 8.902120 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746820 0.0627175 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2996995438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3492 1400. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000753 -0.000002926 -0.000001822 2 9 0.000000416 -0.000002188 -0.000000342 3 9 -0.000000401 0.000001294 0.000000300 4 8 -0.000000286 0.000001385 0.000000674 5 7 0.000000191 -0.000000698 0.000002688 6 7 0.000000147 -0.000000132 -0.000001491 7 7 -0.000000491 0.000000551 0.000003646 8 7 -0.000000070 -0.000000877 0.000005284 9 7 -0.000000365 0.000002195 -0.000000605 10 6 -0.000000243 -0.000000041 0.000000145 11 6 0.000000016 -0.000000291 -0.000001706 12 6 0.000000255 -0.000001451 0.000001372 13 6 -0.000000114 0.000000370 0.000000431 14 6 -0.000000163 0.000001100 -0.000002518 15 6 0.000000164 -0.000001075 -0.000001725 16 6 0.000000418 -0.000000565 -0.000000406 17 6 -0.000000237 0.000001837 0.000000738 18 6 0.000000605 -0.000001149 -0.000001301 19 6 -0.000000067 -0.000000471 -0.000000119 20 6 -0.000000347 0.000002238 0.000000492 21 6 0.000000026 -0.000001686 0.000003958 22 6 0.000000462 -0.000002624 -0.000002224 23 6 -0.000000111 0.000000975 0.000000628 24 6 0.000000060 -0.000000492 -0.000001352 25 6 0.000000169 0.000000043 0.000004741 26 6 0.000000077 -0.000001243 -0.000001793 27 6 -0.000000163 0.000000953 -0.000000656 28 6 0.000000179 -0.000000530 -0.000001617 29 6 -0.000000279 0.000001764 -0.000000806 30 6 -0.000000128 0.000000892 -0.000000862 31 6 -0.000000272 0.000001633 -0.000000888 32 1 0.000000280 -0.000001281 -0.000001855 33 1 0.000000253 -0.000001325 0.000001366 34 1 0.000000419 -0.000002273 0.000001007 35 1 -0.000000268 0.000001891 -0.000002326 36 1 -0.000000190 0.000001465 -0.000002597 37 1 0.000000046 0.000000622 -0.000003830 38 1 -0.000000395 0.000001524 0.000001718 39 1 -0.000000612 0.000002782 0.000000720 40 1 0.000000285 -0.000001360 -0.000000230 41 1 -0.000000648 0.000003342 0.000000849 42 1 0.000000451 -0.000002805 0.000003487 43 1 0.000000657 -0.000003566 -0.000002189 44 1 -0.000000464 0.000001199 0.000005901 45 1 0.000000547 -0.000002375 -0.000002148 46 1 -0.000000317 0.000001678 -0.000000697 47 1 0.000000280 -0.000001191 -0.000001766 48 1 -0.000000524 0.000002882 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000077 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= 6.82D-12 DEPred=-1.59D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.17316366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36025 0.63975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 -0.00000 0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 -0.00000 0.00000 2.18981 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 -0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 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0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.870673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742085 2.564969 2 9 0 -3.544096 -1.096300 1.742073 3 9 0 -7.012064 -1.095464 -1.396298 4 8 0 -0.865230 0.259252 -1.277712 5 7 0 -2.115865 2.041386 0.697993 6 7 0 1.541441 -1.027593 0.241463 7 7 0 -1.825196 2.732960 -0.428575 8 7 0 -3.466566 3.760636 0.715315 9 7 0 8.631454 0.989096 -1.646309 10 6 0 -1.554563 -0.222015 -0.147393 11 6 0 -0.891110 -1.573628 0.259100 12 6 0 -1.418862 0.803655 1.001168 13 6 0 -3.034123 -0.459191 -0.479889 14 6 0 -0.807399 -2.533733 -0.931423 15 6 0 0.474802 -1.398866 0.874070 16 6 0 -3.958746 -0.882444 0.470413 17 6 0 -3.520397 -0.262430 -1.771217 18 6 0 2.647327 -0.984039 1.066494 19 6 0 -5.295154 -1.103957 0.198073 20 6 0 -4.854916 -0.471523 -2.097405 21 6 0 -3.096826 2.668755 1.361300 22 6 0 2.403784 -1.338311 2.362197 23 6 0 -5.719128 -0.888647 -1.101621 24 6 0 3.943460 -0.568810 0.499215 25 6 0 -2.662884 3.751174 -0.373898 26 6 0 5.124098 -0.627973 1.248135 27 6 0 4.002204 -0.102712 -0.818169 28 6 0 6.330495 -0.227927 0.702064 29 6 0 5.204145 0.298972 -1.375117 30 6 0 6.375550 0.238906 -0.615454 31 6 0 7.623699 0.653844 -1.186133 32 1 0 -1.536251 -2.013688 1.023202 33 1 0 -0.361589 1.030407 1.145492 34 1 0 -1.833006 0.414652 1.929552 35 1 0 -0.149583 -2.126559 -1.698732 36 1 0 -1.795154 -2.698604 -1.365854 37 1 0 -0.410394 -3.497924 -0.606835 38 1 0 -1.056852 1.213248 -1.356954 39 1 0 -2.821390 0.056144 -2.533927 40 1 0 -5.975930 -1.431714 0.973062 41 1 0 -5.224418 -0.316815 -3.103697 42 1 0 -3.499206 2.303526 2.295303 43 1 0 3.089960 -1.379088 3.194279 44 1 0 -2.689059 4.508814 -1.144070 45 1 0 5.108171 -0.995985 2.267375 46 1 0 3.089235 -0.058865 -1.398299 47 1 0 7.239674 -0.278152 1.289752 48 1 0 5.240045 0.660436 -2.396296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099219 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709151 3.123447 4.796138 7 N 5.967305 4.725417 6.518966 2.786001 1.353484 8 N 7.173828 4.964883 6.372689 4.795705 2.186438 9 N 9.345741 12.809138 15.783774 9.531817 11.050246 10 C 3.869027 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690746 2.945401 6.374826 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086968 6.386125 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029061 4.310209 16 C 5.222999 1.354544 3.585071 3.732191 3.463637 17 C 6.261885 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229183 9.969032 4.402173 5.654820 19 C 6.521446 2.334567 2.343047 4.864207 4.500109 20 C 7.398976 4.104898 2.352476 4.138057 4.650952 21 C 5.973868 3.810600 6.091205 4.213087 1.340094 22 C 1.716314 5.985014 10.141176 5.146610 5.883804 23 C 7.483056 3.586152 1.342122 4.990892 4.980683 24 C 3.981809 7.608314 11.130761 5.192943 6.600611 25 C 7.102608 5.362077 6.591704 4.030132 2.090827 26 C 4.703768 8.694877 12.429723 6.560421 7.735968 27 C 4.972216 8.030485 11.074018 4.902459 6.657828 28 C 6.076777 9.967108 13.534387 7.478992 8.745902 29 C 6.288666 9.391239 12.295555 6.070287 7.804893 30 C 6.760814 10.282999 13.476590 7.271031 8.779420 31 C 8.190624 11.677202 14.741432 8.498589 10.016702 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306484 3.873905 7.430265 2.592344 2.073600 34 H 3.422999 2.290404 6.337536 3.353696 2.059856 35 H 4.374088 4.941993 6.946097 2.526164 5.194451 36 H 4.778492 3.909654 5.457760 3.101845 5.179752 37 H 3.805945 4.594046 7.069449 3.843608 5.940973 38 H 5.231922 4.596125 6.387194 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333644 3.858012 40 H 6.916783 2.572489 2.607778 5.834776 5.199826 41 H 8.356739 5.187733 2.591753 4.761155 5.447666 42 H 5.871843 3.444835 6.125457 4.887056 2.129260 43 H 2.452045 6.797026 11.099763 6.190831 6.710566 44 H 8.040159 6.362249 7.082366 4.626336 3.132084 45 H 4.433534 8.668779 12.662247 7.058667 7.992202 46 H 4.901230 7.412104 10.154348 3.969072 5.991541 47 H 6.775763 10.824216 14.525663 8.518811 9.656943 48 H 7.110880 9.867793 12.417623 6.219852 8.098831 6 7 8 9 10 6 N 0.000000 7 N 5.091655 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670776 12.634111 0.000000 10 C 3.222639 2.980635 4.501280 10.366700 0.000000 11 C 2.493144 4.460058 5.940999 10.043772 1.559572 12 C 3.562866 2.435465 3.608121 10.394824 1.545835 13 C 4.666820 3.413791 4.407092 11.812863 1.534895 14 C 3.026742 5.387655 7.028655 10.100165 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506863 4.293176 4.675511 12.903345 2.568647 17 C 5.500778 3.694423 4.729777 12.216767 2.550087 18 C 1.380419 6.004563 7.746931 6.860199 4.439603 19 C 6.837159 5.211068 5.222599 14.203275 3.858652 20 C 6.833219 4.715179 5.267834 13.572732 3.841501 21 C 6.035771 2.196546 1.321441 12.223727 3.607115 22 C 2.310345 6.499840 7.948111 7.763299 4.817953 23 C 7.385054 5.360199 5.476415 14.483155 4.324182 24 C 2.458987 6.711175 8.584829 5.385873 5.546767 25 C 6.394656 1.319648 1.353654 11.696588 4.131091 26 C 3.742796 7.899362 9.661433 4.826413 6.834970 27 C 2.834357 6.492412 8.547488 4.827817 5.598377 28 C 4.877157 8.749885 10.577864 3.505768 7.930684 29 C 4.217643 7.498792 9.567353 3.506602 6.889040 30 C 5.070201 8.573649 10.537588 2.591244 7.957274 31 C 6.469863 9.704547 11.673116 1.157465 9.278287 32 H 3.325009 4.972104 6.096205 10.932758 2.140262 33 H 2.945192 2.741992 4.156931 9.416511 2.159467 34 H 4.039382 3.306868 3.916439 11.073467 2.190108 35 H 2.798507 5.294895 7.175588 9.317546 2.829825 36 H 4.063079 5.511923 6.989039 11.063088 2.770564 37 H 3.260645 6.391976 7.985922 10.147357 3.500255 38 H 3.785159 1.939528 4.073108 9.695217 1.941838 39 H 5.283140 3.548275 4.969616 11.525012 2.716205 40 H 7.563691 6.044642 5.772680 15.036525 4.718822 41 H 7.581038 5.292648 5.856663 13.993375 4.713444 42 H 6.381436 3.225870 2.149558 12.822517 4.015814 43 H 3.352698 7.361574 8.691953 7.729665 5.837566 44 H 7.104127 2.100440 2.149791 11.865693 4.966003 45 H 4.102059 8.321344 9.927761 5.627698 7.128966 46 H 2.454164 5.734656 7.876196 5.645876 4.812093 47 H 5.842126 9.705220 11.457109 3.487609 8.911068 48 H 4.846327 7.621346 9.751842 3.488861 7.211309 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488326 0.000000 16 C 3.151631 3.094453 1.391814 3.823989 4.481739 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442298 5.911483 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906917 2.534533 3.630145 6.128943 5.435022 22 C 3.915957 4.588359 6.198478 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557888 7.046796 5.336508 3.586237 25 C 5.647423 3.482279 4.228029 6.576756 6.158362 26 C 6.168889 6.702304 8.340931 6.600383 4.727595 27 C 5.221937 5.789598 7.053467 5.390266 4.121438 28 C 7.359260 7.823437 9.441746 7.676885 5.974096 29 C 6.582510 7.054478 8.321376 6.660312 5.505287 30 C 7.540191 7.980305 9.436507 7.705980 6.302365 31 C 8.919210 9.304550 10.739032 9.017147 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181708 3.547712 1.089622 2.745670 36 H 2.173326 4.243844 2.708311 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717111 38 H 3.225799 2.420652 2.734208 3.779308 3.761193 39 H 3.766052 3.875920 2.128356 3.651253 4.959475 40 H 5.136660 5.075878 3.422148 5.617404 6.451576 41 H 5.627214 5.708557 3.420823 5.398477 7.033817 42 H 5.097117 2.872669 3.943425 6.407547 5.614299 43 H 4.949954 5.468417 7.200702 5.791721 3.496114 44 H 6.495968 4.465831 5.024070 7.292690 6.998828 45 H 6.352812 6.887971 8.610027 6.898619 4.855071 46 H 4.569970 5.179220 6.204776 4.639688 3.714098 47 H 8.297599 8.730626 10.426663 8.647349 6.869664 48 H 7.045086 7.476919 8.566682 6.994294 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827455 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761329 4.310907 6.813597 4.518750 4.991479 22 C 6.653454 7.303325 1.365162 8.000750 8.563182 23 C 2.360142 2.382209 8.643343 1.383949 1.382910 24 C 7.908481 7.807554 1.474510 9.258999 9.174057 25 C 4.884929 4.335533 7.259154 5.552323 5.060302 26 C 9.119631 9.163919 2.508819 10.482844 10.526055 27 C 8.102169 7.584414 2.482817 9.406174 8.956619 28 C 10.312640 10.156692 3.777597 11.669497 11.532987 29 C 9.421269 8.751555 3.760970 10.708801 10.114350 30 C 10.451517 9.975815 4.268980 11.775842 11.350077 31 C 11.800736 11.196998 5.702742 13.111166 12.562352 32 H 2.730160 3.848703 4.308640 3.954466 4.809365 33 H 4.129681 4.489620 3.621851 5.458313 5.741268 34 H 2.886228 4.123277 4.772273 4.158204 5.112105 35 H 4.556615 3.852612 4.095672 5.578574 5.003822 36 H 3.369191 3.012595 5.347119 4.151960 3.854504 37 H 4.537841 4.636413 4.297593 5.499076 5.579845 38 H 4.018978 2.901429 4.941873 5.074520 4.220427 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700244 4.808447 7.077988 4.385743 5.369798 43 H 7.573003 8.342655 2.208949 8.908597 9.588881 44 H 5.769256 4.883564 7.970887 6.332162 5.513940 45 H 9.243969 9.555131 2.738250 10.607679 10.889879 46 H 7.337875 6.623273 2.669538 8.598756 7.985522 47 H 11.244603 11.186997 4.651642 12.609347 12.561422 48 H 9.757882 8.831067 4.627893 10.992464 10.162622 21 22 23 24 25 21 C 0.000000 22 C 6.878596 0.000000 23 C 5.059403 8.842054 0.000000 24 C 7.796836 2.536421 9.799519 0.000000 25 C 2.090657 7.685063 5.603405 7.941560 0.000000 26 C 8.858037 3.024206 11.097966 1.399388 9.079924 27 C 7.926370 3.767807 9.757168 1.398642 7.711888 28 C 9.884318 4.405457 12.201772 2.419770 9.893019 29 C 9.055935 4.948760 10.991048 2.419813 8.649294 30 C 9.976854 5.208545 12.156848 2.794629 9.699880 31 C 11.201738 6.618673 13.431956 4.228409 10.773439 32 H 4.947219 4.215794 4.824629 5.691174 6.037783 33 H 3.195665 3.839073 6.118456 4.637738 3.873897 34 H 2.645965 4.605481 5.097895 6.031635 4.138473 35 H 6.406643 4.861292 5.736619 4.900057 6.528370 36 H 6.159567 5.777529 4.329357 6.398922 6.583052 37 H 7.008452 4.625871 5.935974 5.362751 7.594563 38 H 3.697148 5.684939 5.120544 5.623541 3.160192 39 H 4.698339 7.295134 3.367642 7.440009 4.283001 40 H 5.025317 8.494588 2.159903 9.968121 6.297055 41 H 5.777238 9.439752 2.140102 9.853653 5.528273 42 H 1.080585 6.936335 5.163053 8.177379 3.149564 43 H 7.617163 1.079287 9.813018 2.940812 8.493921 44 H 3.135119 8.509984 6.189968 8.513106 1.080679 45 H 9.031792 2.727616 11.339844 2.159958 9.481622 46 H 7.302235 4.030900 8.852333 2.142500 6.975147 47 H 10.748609 5.065561 13.191736 3.402125 10.819605 48 H 9.362494 5.889195 11.143577 3.402376 8.723477 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141413 8.073275 7.518861 8.387846 33 H 5.731799 4.917582 6.823784 6.153524 7.008313 34 H 7.067722 6.470495 8.280241 7.775327 8.595832 35 H 6.224267 4.701987 7.166592 5.886454 7.024691 36 H 7.680918 6.375576 8.741093 7.614180 8.715071 37 H 6.504471 5.571637 7.605635 6.821270 7.746806 38 H 6.955626 5.255101 7.803169 6.327426 7.532580 39 H 8.826257 7.037791 9.711300 8.112400 9.396683 40 H 11.132488 10.224378 12.368131 11.554363 12.564769 41 H 11.230630 9.507893 12.165843 10.588773 11.876844 42 H 9.167967 8.470823 10.274711 9.656011 10.499808 43 H 2.913651 4.308254 4.247043 5.307074 5.284606 44 H 9.651666 8.132981 10.353612 8.948677 10.033877 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327251 3.265164 0.000000 34 H 9.959617 2.608902 1.777350 0.000000 35 H 8.271476 3.056879 4.254526 4.738788 0.000000 36 H 9.999300 2.498746 4.718844 4.533596 1.773682 37 H 9.061977 2.475385 4.855802 4.874970 1.772259 38 H 8.700235 4.038326 2.603663 3.470057 3.477680 39 H 10.548635 4.311491 4.531880 4.585638 3.549690 40 H 13.927010 4.477942 6.132911 4.635489 6.447295 41 H 13.026640 5.789063 6.596796 6.113126 5.568038 42 H 11.771188 4.910170 3.575967 2.545160 6.840902 43 H 6.623866 5.149575 4.681494 5.390050 5.915649 44 H 11.009793 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836083 5.939963 7.091119 6.682229 46 H 4.595034 5.574955 4.423299 5.960475 3.854292 47 H 2.673218 8.949860 7.714424 9.121559 8.182222 48 H 2.673265 8.047489 6.637729 8.294662 6.107539 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163257 4.707227 2.416143 0.000000 40 H 4.955243 6.143329 6.051622 4.946092 0.000000 41 H 4.522485 6.287177 4.770829 2.497654 4.292754 42 H 6.428777 7.184705 4.526896 5.369509 4.672740 43 H 6.811775 5.584838 6.680567 8.355615 9.334182 44 H 7.266026 8.341989 3.683772 4.666420 7.111655 45 H 7.984683 6.706366 7.484917 9.329385 11.167919 46 H 5.552165 4.970005 4.337052 6.019831 9.470232 47 H 9.723114 8.513960 8.835251 10.768347 13.269634 48 H 7.863777 7.240275 6.405993 8.085224 11.896544 41 42 43 44 45 41 H 0.000000 42 H 6.244337 0.000000 43 H 10.484360 7.601770 0.000000 44 H 5.792657 4.165204 9.321251 0.000000 45 H 11.664994 9.218161 2.253684 10.135954 0.000000 46 H 8.490686 7.913984 4.778573 7.370007 4.288527 47 H 13.215804 11.090524 4.696744 11.287970 2.452414 48 H 10.533775 10.054121 6.327483 8.902178 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995386997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3491 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2433 768. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000633 -0.000002937 -0.000002009 2 9 0.000000420 -0.000002157 -0.000000387 3 9 -0.000000267 0.000001309 0.000000357 4 8 -0.000000268 0.000001413 0.000000582 5 7 0.000000148 -0.000000913 0.000002834 6 7 0.000000095 -0.000000238 -0.000001401 7 7 -0.000000227 0.000000410 0.000003631 8 7 0.000000026 -0.000000946 0.000005123 9 7 -0.000000359 0.000002199 -0.000000646 10 6 -0.000000040 0.000000087 0.000000186 11 6 0.000000104 -0.000000372 -0.000001516 12 6 0.000000181 -0.000001243 0.000001344 13 6 -0.000000095 0.000000400 0.000000258 14 6 -0.000000116 0.000001019 -0.000002613 15 6 0.000000254 -0.000000999 -0.000001641 16 6 0.000000161 -0.000000702 -0.000000078 17 6 -0.000000384 0.000001866 0.000000547 18 6 0.000000289 -0.000001146 -0.000001543 19 6 0.000000069 -0.000000451 -0.000000032 20 6 -0.000000411 0.000002200 0.000000604 21 6 0.000000146 -0.000001673 0.000003851 22 6 0.000000562 -0.000002631 -0.000002001 23 6 -0.000000201 0.000001015 0.000000349 24 6 0.000000108 -0.000000452 -0.000001407 25 6 -0.000000217 0.000000276 0.000004985 26 6 0.000000302 -0.000001240 -0.000001726 27 6 -0.000000157 0.000001055 -0.000000891 28 6 0.000000177 -0.000000562 -0.000001569 29 6 -0.000000288 0.000001741 -0.000000677 30 6 -0.000000117 0.000000921 -0.000000992 31 6 -0.000000375 0.000001595 -0.000000760 32 1 0.000000298 -0.000001253 -0.000001872 33 1 0.000000211 -0.000001346 0.000001352 34 1 0.000000404 -0.000002297 0.000000977 35 1 -0.000000280 0.000001915 -0.000002307 36 1 -0.000000196 0.000001472 -0.000002600 37 1 0.000000006 0.000000651 -0.000003815 38 1 -0.000000349 0.000001495 0.000001715 39 1 -0.000000553 0.000002769 0.000000774 40 1 0.000000270 -0.000001363 -0.000000238 41 1 -0.000000657 0.000003331 0.000000867 42 1 0.000000410 -0.000002790 0.000003513 43 1 0.000000735 -0.000003565 -0.000002152 44 1 -0.000000421 0.000001176 0.000005853 45 1 0.000000529 -0.000002424 -0.000002138 46 1 -0.000000294 0.000001692 -0.000000636 47 1 0.000000277 -0.000001224 -0.000001783 48 1 -0.000000543 0.000002913 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 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= 4.55D-12 DEPred=-2.87D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.56482753D-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= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.355173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742087 2.564966 2 9 0 -3.544094 -1.096303 1.742072 3 9 0 -7.012066 -1.095462 -1.396296 4 8 0 -0.865232 0.259254 -1.277713 5 7 0 -2.115865 2.041385 0.697996 6 7 0 1.541441 -1.027593 0.241460 7 7 0 -1.825199 2.732960 -0.428573 8 7 0 -3.466563 3.760637 0.715323 9 7 0 8.631455 0.989094 -1.646306 10 6 0 -1.554563 -0.222015 -0.147395 11 6 0 -0.891110 -1.573629 0.259096 12 6 0 -1.418861 0.803653 1.001167 13 6 0 -3.034123 -0.459191 -0.479889 14 6 0 -0.807399 -2.533731 -0.931429 15 6 0 0.474802 -1.398868 0.874066 16 6 0 -3.958746 -0.882445 0.470412 17 6 0 -3.520399 -0.262427 -1.771217 18 6 0 2.647327 -0.984039 1.066492 19 6 0 -5.295154 -1.103958 0.198073 20 6 0 -4.854918 -0.471520 -2.097403 21 6 0 -3.096822 2.668755 1.361306 22 6 0 2.403783 -1.338312 2.362195 23 6 0 -5.719129 -0.888646 -1.101620 24 6 0 3.943460 -0.568810 0.499215 25 6 0 -2.662885 3.751175 -0.373893 26 6 0 5.124095 -0.627956 1.248142 27 6 0 4.002208 -0.102730 -0.818175 28 6 0 6.330492 -0.227911 0.702071 29 6 0 5.204150 0.298955 -1.375122 30 6 0 6.375551 0.238905 -0.615453 31 6 0 7.623701 0.653842 -1.186131 32 1 0 -1.536251 -2.013690 1.023196 33 1 0 -0.361588 1.030405 1.145491 34 1 0 -1.833004 0.414649 1.929551 35 1 0 -0.149583 -2.126555 -1.698738 36 1 0 -1.795153 -2.698602 -1.365861 37 1 0 -0.410393 -3.497922 -0.606844 38 1 0 -1.056855 1.213249 -1.356955 39 1 0 -2.821393 0.056148 -2.533927 40 1 0 -5.975929 -1.431716 0.973064 41 1 0 -5.224421 -0.316810 -3.103695 42 1 0 -3.499199 2.303525 2.295311 43 1 0 3.089958 -1.379091 3.194277 44 1 0 -2.689062 4.508815 -1.144064 45 1 0 5.108165 -0.995954 2.267387 46 1 0 3.089242 -0.058894 -1.398310 47 1 0 7.239668 -0.278122 1.289764 48 1 0 5.240052 0.660405 -2.396306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417731 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099217 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302756 8.709152 3.123449 4.796137 7 N 5.967304 4.725416 6.518964 2.786000 1.353484 8 N 7.173825 4.964886 6.372693 4.795706 2.186438 9 N 9.345741 12.809137 15.783777 9.531820 11.050247 10 C 3.869026 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690744 2.945401 6.374826 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907783 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122682 7.829418 3.029061 4.310208 16 C 5.222996 1.354544 3.585071 3.732191 3.463638 17 C 6.261884 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969032 4.402175 5.654819 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352476 4.138057 4.650952 21 C 5.973864 3.810603 6.091209 4.213088 1.340094 22 C 1.716314 5.985011 10.141175 5.146610 5.883802 23 C 7.483054 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608312 11.130762 5.192945 6.600610 25 C 7.102607 5.362078 6.591704 4.030132 2.090827 26 C 4.703768 8.694873 12.429723 6.560420 7.735959 27 C 4.972216 8.030487 11.074022 4.902466 6.657838 28 C 6.076777 9.967104 13.534387 7.478992 8.745894 29 C 6.288666 9.391241 12.295559 6.070293 7.804902 30 C 6.760814 10.282999 13.476592 7.271034 8.779420 31 C 8.190624 11.677201 14.741434 8.498592 10.016703 32 H 2.769236 2.321598 6.056537 3.303139 4.109178 33 H 3.306483 3.873905 7.430265 2.592344 2.073600 34 H 3.422995 2.290405 6.337537 3.353696 2.059856 35 H 4.374089 4.941993 6.946099 2.526163 5.194451 36 H 4.778493 3.909655 5.457761 3.101844 5.179752 37 H 3.805946 4.594046 7.069450 3.843607 5.940973 38 H 5.231922 4.596124 6.387192 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333644 3.858012 40 H 6.916780 2.572489 2.607779 5.834775 5.199826 41 H 8.356737 5.187732 2.591753 4.761155 5.447665 42 H 5.871838 3.444840 6.125464 4.887057 2.129260 43 H 2.452044 6.797022 11.099761 6.190831 6.710564 44 H 8.040158 6.362249 7.082365 4.626336 3.132084 45 H 4.433534 8.668772 12.662246 7.058665 7.992185 46 H 4.901230 7.412109 10.154353 3.969083 5.991561 47 H 6.775763 10.824210 14.525663 8.518809 9.656930 48 H 7.110881 9.867797 12.417628 6.219860 8.098847 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670780 12.634112 0.000000 10 C 3.222639 2.980634 4.501282 10.366701 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562865 2.435465 3.608121 10.394824 1.545835 13 C 4.666821 3.413789 4.407094 11.812865 1.534895 14 C 3.026742 5.387654 7.028657 10.100164 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506863 4.293175 4.675514 12.903346 2.568647 17 C 5.500779 3.694420 4.729780 12.216770 2.550087 18 C 1.380419 6.004564 7.746929 6.860199 4.439604 19 C 6.837159 5.211067 5.222602 14.203276 3.858652 20 C 6.833221 4.715176 5.267838 13.572735 3.841501 21 C 6.035770 2.196546 1.321441 12.223726 3.607117 22 C 2.310345 6.499840 7.948108 7.763299 4.817952 23 C 7.385055 5.360197 5.476419 14.483158 4.324182 24 C 2.458987 6.711177 8.584827 5.385873 5.546768 25 C 6.394657 1.319648 1.353654 11.696592 4.131091 26 C 3.742797 7.899355 9.661420 4.826413 6.834968 27 C 2.834356 6.492425 8.547499 4.827817 5.598382 28 C 4.877158 8.749880 10.577853 3.505768 7.930683 29 C 4.217642 7.498805 9.567364 3.506602 6.889044 30 C 5.070201 8.573653 10.537588 2.591244 7.957276 31 C 6.469863 9.704552 11.673116 1.157465 9.278288 32 H 3.325009 4.972104 6.096207 10.932758 2.140262 33 H 2.945190 2.741993 4.156931 9.416510 2.159467 34 H 4.039380 3.306868 3.916439 11.073467 2.190108 35 H 2.798508 5.294893 7.175589 9.317546 2.829825 36 H 4.063079 5.511921 6.989041 11.063088 2.770564 37 H 3.260644 6.391975 7.985923 10.147355 3.500255 38 H 3.785161 1.939527 4.073108 9.695222 1.941837 39 H 5.283143 3.548273 4.969618 11.525016 2.716205 40 H 7.563690 6.044640 5.772684 15.036526 4.718822 41 H 7.581040 5.292645 5.856666 13.993380 4.713444 42 H 6.381434 3.225870 2.149558 12.822514 4.015815 43 H 3.352698 7.361574 8.691949 7.729666 5.837566 44 H 7.104129 2.100440 2.149791 11.865699 4.966003 45 H 4.102061 8.321330 9.927739 5.627698 7.128962 46 H 2.454162 5.734680 7.876219 5.645876 4.812101 47 H 5.842127 9.705210 11.457091 3.487609 8.911065 48 H 4.846326 7.621366 9.751862 3.488861 7.211315 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488326 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442296 5.911484 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741255 4.799343 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435021 22 C 3.915957 4.588357 6.198477 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557887 7.046796 5.336508 3.586237 25 C 5.647424 3.482279 4.228029 6.576756 6.158362 26 C 6.168890 6.702296 8.340929 6.600388 4.727596 27 C 5.221936 5.789605 7.053471 5.390261 4.121437 28 C 7.359261 7.823431 9.441745 7.676889 5.974097 29 C 6.582509 7.054484 8.321380 6.660307 5.505286 30 C 7.540191 7.980305 9.436508 7.705979 6.302365 31 C 8.919210 9.304550 10.739033 9.017147 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173326 4.243844 2.708312 1.091592 3.443731 37 H 2.164220 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761195 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075878 3.422148 5.617405 6.451575 41 H 5.627214 5.708557 3.420823 5.398478 7.033817 42 H 5.097119 2.872669 3.943429 6.407550 5.614298 43 H 4.949953 5.468414 7.200701 5.791721 3.496113 44 H 6.495969 4.465831 5.024070 7.292690 6.998829 45 H 6.352814 6.887958 8.610024 6.898629 4.855073 46 H 4.569969 5.179235 6.204783 4.639677 3.714097 47 H 8.297600 8.730616 10.426661 8.647356 6.869664 48 H 7.045085 7.476930 8.566687 6.994286 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827456 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761333 4.310910 6.813594 4.518754 4.991483 22 C 6.653452 7.303324 1.365162 8.000748 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908480 7.807556 1.474510 9.258999 9.174059 25 C 4.884930 4.335533 7.259154 5.552324 5.060301 26 C 9.119629 9.163919 2.508819 10.482842 10.526055 27 C 8.102172 7.584418 2.482817 9.406177 8.956623 28 C 10.312638 10.156693 3.777598 11.669496 11.532988 29 C 9.421272 8.751559 3.760970 10.708804 10.114354 30 C 10.451518 9.975818 4.268980 11.775842 11.350080 31 C 11.800737 11.197001 5.702742 13.111167 12.562356 32 H 2.730159 3.848703 4.308640 3.954466 4.809364 33 H 4.129682 4.489620 3.621850 5.458313 5.741268 34 H 2.886229 4.123278 4.772270 4.158205 5.112105 35 H 4.556615 3.852613 4.095674 5.578575 5.003824 36 H 3.369193 3.012596 5.347120 4.151962 3.854505 37 H 4.537842 4.636413 4.297594 5.499077 5.579846 38 H 4.018977 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700249 4.808452 7.077984 4.385750 5.369804 43 H 7.573000 8.342655 2.208949 8.908594 9.588880 44 H 5.769256 4.883563 7.970888 6.332161 5.513939 45 H 9.243964 9.555130 2.738250 10.607675 10.889878 46 H 7.337880 6.623280 2.669538 8.598761 7.985528 47 H 11.244600 11.186997 4.651642 12.609345 12.561422 48 H 9.757886 8.831074 4.627893 10.992468 10.162629 21 22 23 24 25 21 C 0.000000 22 C 6.878591 0.000000 23 C 5.059407 8.842053 0.000000 24 C 7.796833 2.536421 9.799520 0.000000 25 C 2.090657 7.685062 5.603405 7.941561 0.000000 26 C 8.858023 3.024206 11.097966 1.399388 9.079914 27 C 7.926379 3.767808 9.757171 1.398642 7.711902 28 C 9.884307 4.405457 12.201772 2.419770 9.893011 29 C 9.055944 4.948761 10.991051 2.419813 8.649308 30 C 9.976853 5.208545 12.156850 2.794630 9.699882 31 C 11.201737 6.618674 13.431959 4.228409 10.773442 32 H 4.947221 4.215793 4.824628 5.691174 6.037784 33 H 3.195664 3.839071 6.118456 4.637737 3.873898 34 H 2.645965 4.605477 5.097896 6.031633 4.138473 35 H 6.406644 4.861294 5.736620 4.900058 6.528370 36 H 6.159570 5.777530 4.329359 6.398922 6.583053 37 H 7.008453 4.625872 5.935975 5.362751 7.594563 38 H 3.697148 5.684941 5.120542 5.623545 3.160192 39 H 4.698342 7.295135 3.367642 7.440012 4.283001 40 H 5.025321 8.494585 2.159903 9.968121 6.297056 41 H 5.777241 9.439751 2.140102 9.853655 5.528272 42 H 1.080585 6.936328 5.163059 8.177374 3.149564 43 H 7.617157 1.079287 9.813016 2.940813 8.493920 44 H 3.135119 8.509983 6.189967 8.513107 1.080679 45 H 9.031771 2.727615 11.339842 2.159958 9.481604 46 H 7.302255 4.030901 8.852339 2.142500 6.975172 47 H 10.748592 5.065560 13.191735 3.402125 10.819591 48 H 9.362510 5.889195 11.143582 3.402376 8.723499 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141412 8.073275 7.518860 8.387846 33 H 5.731790 4.917590 6.823776 6.153531 7.008312 34 H 7.067713 6.470501 8.280234 7.775332 8.595831 35 H 6.224273 4.701981 7.166597 5.886449 7.024691 36 H 7.680923 6.375571 8.741097 7.614176 8.715071 37 H 6.504478 5.571628 7.605641 6.821262 7.746805 38 H 6.955624 5.255112 7.803168 6.327436 7.532584 39 H 8.826258 7.037796 9.711302 8.112406 9.396687 40 H 11.132486 10.224380 12.368128 11.554366 12.564769 41 H 11.230631 9.507897 12.165845 10.588778 11.876848 42 H 9.167952 8.470830 10.274698 9.656017 10.499804 43 H 2.913650 4.308256 4.247043 5.307076 5.284607 44 H 9.651657 8.132997 10.353605 8.948693 10.033881 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327250 3.265165 0.000000 34 H 9.959616 2.608903 1.777350 0.000000 35 H 8.271476 3.056879 4.254525 4.738788 0.000000 36 H 9.999300 2.498745 4.718844 4.533598 1.773681 37 H 9.061975 2.475385 4.855801 4.874971 1.772259 38 H 8.700239 4.038326 2.603663 3.470057 3.477679 39 H 10.548639 4.311491 4.531880 4.585638 3.549691 40 H 13.927010 4.477941 6.132911 4.635489 6.447297 41 H 13.026644 5.789062 6.596796 6.113126 5.568040 42 H 11.771185 4.910173 3.575965 2.545160 6.840904 43 H 6.623867 5.149574 4.681492 5.390046 5.915651 44 H 11.009798 6.969151 4.770590 5.190582 7.126342 45 H 4.580014 6.836085 5.939948 7.091105 6.682239 46 H 4.595034 5.574953 4.423315 5.960487 3.854279 47 H 2.673218 8.949861 7.714412 9.121548 8.182230 48 H 2.673265 8.047488 6.637740 8.294671 6.107530 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955245 6.143330 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428781 7.184707 4.526897 5.369513 4.672747 43 H 6.811775 5.584839 6.680569 8.355616 9.334178 44 H 7.266025 8.341989 3.683772 4.666419 7.111655 45 H 7.984692 6.706380 7.484912 9.329385 11.167914 46 H 5.552155 4.969988 4.337070 6.019839 9.470236 47 H 9.723120 8.513969 8.835248 10.768348 13.269631 48 H 7.863769 7.240262 6.406007 8.085232 11.896548 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484360 7.601763 0.000000 44 H 5.792655 4.165204 9.321251 0.000000 45 H 11.664994 9.218138 2.253681 10.135937 0.000000 46 H 8.490692 7.914001 4.778575 7.370034 4.288527 47 H 13.215805 11.090505 4.696743 11.287957 2.452414 48 H 10.533782 10.054135 6.327485 8.902203 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994845551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000002932 -0.000002065 2 9 0.000000417 -0.000002142 -0.000000392 3 9 -0.000000262 0.000001307 0.000000362 4 8 -0.000000264 0.000001381 0.000000577 5 7 0.000000013 -0.000000860 0.000002932 6 7 0.000000166 -0.000000245 -0.000001468 7 7 -0.000000123 0.000000517 0.000003469 8 7 0.000000031 -0.000001087 0.000005197 9 7 -0.000000314 0.000002214 -0.000000685 10 6 -0.000000067 0.000000081 0.000000162 11 6 0.000000087 -0.000000369 -0.000001521 12 6 0.000000207 -0.000001292 0.000001324 13 6 -0.000000114 0.000000414 0.000000195 14 6 -0.000000104 0.000000989 -0.000002661 15 6 0.000000185 -0.000001002 -0.000001527 16 6 0.000000142 -0.000000707 -0.000000060 17 6 -0.000000349 0.000001867 0.000000601 18 6 0.000000239 -0.000001146 -0.000001555 19 6 0.000000129 -0.000000448 0.000000027 20 6 -0.000000431 0.000002192 0.000000607 21 6 0.000000072 -0.000001646 0.000003933 22 6 0.000000574 -0.000002638 -0.000001932 23 6 -0.000000222 0.000001023 0.000000291 24 6 0.000000172 -0.000000448 -0.000001358 25 6 -0.000000172 0.000000234 0.000004974 26 6 0.000000322 -0.000001283 -0.000001722 27 6 -0.000000173 0.000001112 -0.000000943 28 6 0.000000143 -0.000000600 -0.000001576 29 6 -0.000000216 0.000001772 -0.000000623 30 6 -0.000000053 0.000000964 -0.000001100 31 6 -0.000000528 0.000001544 -0.000000654 32 1 0.000000315 -0.000001246 -0.000001863 33 1 0.000000223 -0.000001331 0.000001357 34 1 0.000000390 -0.000002304 0.000000978 35 1 -0.000000291 0.000001918 -0.000002289 36 1 -0.000000177 0.000001481 -0.000002588 37 1 -0.000000007 0.000000659 -0.000003804 38 1 -0.000000335 0.000001534 0.000001716 39 1 -0.000000545 0.000002764 0.000000784 40 1 0.000000257 -0.000001366 -0.000000245 41 1 -0.000000671 0.000003327 0.000000857 42 1 0.000000424 -0.000002764 0.000003458 43 1 0.000000741 -0.000003563 -0.000002169 44 1 -0.000000410 0.000001176 0.000005840 45 1 0.000000527 -0.000002440 -0.000002164 46 1 -0.000000310 0.000001708 -0.000000630 47 1 0.000000289 -0.000001246 -0.000001780 48 1 -0.000000563 0.000002930 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000038 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -2.23D-11 DEPred=-1.36D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.75730686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07458 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13168 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11538 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00001 -0.00001 -0.97966 D11 1.10998 -0.00000 0.00000 -0.00001 -0.00001 1.10998 D12 -3.11383 0.00000 0.00000 -0.00001 -0.00001 -3.11384 D13 2.12968 -0.00000 0.00000 -0.00001 -0.00001 2.12967 D14 -2.06387 -0.00000 0.00000 -0.00001 -0.00001 -2.06388 D15 -0.00449 -0.00000 0.00000 -0.00001 -0.00001 -0.00450 D16 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00000 0.00000 -3.11644 D19 0.03061 0.00000 0.00000 0.00000 0.00000 0.03062 D20 -0.00666 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13382 -0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 0.00000 0.00000 -0.00000 -0.00000 -0.91215 D31 1.25636 -0.00000 0.00000 -0.00000 -0.00000 1.25636 D32 -2.97869 0.00000 0.00000 -0.00000 -0.00000 -2.97870 D33 -2.98154 -0.00000 0.00000 -0.00000 -0.00000 -2.98154 D34 -0.81302 -0.00000 0.00000 -0.00000 -0.00000 -0.81303 D35 1.23510 0.00000 0.00000 -0.00000 -0.00000 1.23510 D36 1.18126 0.00000 0.00000 -0.00000 -0.00000 1.18126 D37 -2.93341 -0.00000 0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88528 0.00000 0.00000 -0.00000 -0.00000 -0.88529 D39 1.16857 0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 0.00000 0.00000 0.00000 0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03990 D47 1.14136 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.95498 D67 -0.09380 0.00000 0.00000 0.00001 0.00001 -0.09379 D68 3.01759 -0.00000 0.00000 0.00001 0.00001 3.01759 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 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D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12921 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.593272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748014 -1.742085 2.564974 2 9 0 -3.544096 -1.096288 1.742078 3 9 0 -7.012064 -1.095467 -1.396295 4 8 0 -0.865229 0.259245 -1.277713 5 7 0 -2.115864 2.041388 0.697984 6 7 0 1.541440 -1.027592 0.241467 7 7 0 -1.825189 2.732960 -0.428585 8 7 0 -3.466568 3.760634 0.715293 9 7 0 8.631448 0.989108 -1.646308 10 6 0 -1.554562 -0.222016 -0.147393 11 6 0 -0.891111 -1.573628 0.259108 12 6 0 -1.418861 0.803658 1.001164 13 6 0 -3.034122 -0.459193 -0.479888 14 6 0 -0.807400 -2.533740 -0.931411 15 6 0 0.474802 -1.398865 0.874076 16 6 0 -3.958746 -0.882439 0.470416 17 6 0 -3.520396 -0.262438 -1.771217 18 6 0 2.647327 -0.984040 1.066496 19 6 0 -5.295154 -1.103953 0.198077 20 6 0 -4.854914 -0.471532 -2.097404 21 6 0 -3.096829 2.668757 1.361283 22 6 0 2.403787 -1.338312 2.362200 23 6 0 -5.719127 -0.888650 -1.101619 24 6 0 3.943460 -0.568810 0.499217 25 6 0 -2.662881 3.751172 -0.373916 26 6 0 5.124106 -0.628015 1.248121 27 6 0 4.002194 -0.102668 -0.818153 28 6 0 6.330502 -0.227966 0.702050 29 6 0 5.204135 0.299020 -1.375100 30 6 0 6.375547 0.238913 -0.615452 31 6 0 7.623695 0.653854 -1.186131 32 1 0 -1.536252 -2.013683 1.023211 33 1 0 -0.361588 1.030411 1.145488 34 1 0 -1.833006 0.414659 1.929549 35 1 0 -0.149583 -2.126570 -1.698721 36 1 0 -1.795155 -2.698610 -1.365843 37 1 0 -0.410399 -3.497929 -0.606818 38 1 0 -1.056847 1.213241 -1.356958 39 1 0 -2.821388 0.056131 -2.533928 40 1 0 -5.975931 -1.431705 0.973068 41 1 0 -5.224416 -0.316829 -3.103697 42 1 0 -3.499214 2.303530 2.295286 43 1 0 3.089965 -1.379087 3.194280 44 1 0 -2.689053 4.508808 -1.144091 45 1 0 5.108185 -0.996066 2.267347 46 1 0 3.089220 -0.058789 -1.398271 47 1 0 7.239686 -0.278224 1.289725 48 1 0 5.240028 0.660519 -2.396267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417740 0.000000 3 F 8.736622 4.677198 0.000000 4 O 4.623215 4.258279 6.295465 0.000000 5 N 5.099227 3.602082 6.180504 2.939983 0.000000 6 N 2.557090 5.302757 8.709150 3.123445 4.796135 7 N 5.967311 4.725417 6.518970 2.786002 1.353485 8 N 7.173837 4.964876 6.372681 4.795703 2.186438 9 N 9.345739 12.809134 15.783771 9.531811 11.050236 10 C 3.869031 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690753 2.945399 6.374825 2.407525 1.452483 13 C 5.022106 2.367086 4.131424 2.420078 2.912642 14 C 3.907780 4.086969 6.386125 2.814966 5.029791 15 C 1.746877 4.122685 7.829419 3.029061 4.310209 16 C 5.223003 1.354544 3.585071 3.732191 3.463635 17 C 6.261887 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229185 9.969031 4.402173 5.654821 19 C 6.521449 2.334567 2.343047 4.864207 4.500107 20 C 7.398979 4.104898 2.352475 4.138058 4.650953 21 C 5.973878 3.810593 6.091196 4.213086 1.340094 22 C 1.716314 5.985018 10.141178 5.146612 5.883811 23 C 7.483059 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608314 11.130760 5.192941 6.600609 25 C 7.102615 5.362074 6.591703 4.030131 2.090827 26 C 4.703768 8.694884 12.429724 6.560426 7.735989 27 C 4.972215 8.030477 11.074013 4.902446 6.657798 28 C 6.076776 9.967112 13.534388 7.478995 8.745917 29 C 6.288665 9.391232 12.295550 6.070275 7.804864 30 C 6.760813 10.282998 13.476587 7.271027 8.779413 31 C 8.190623 11.677199 14.741429 8.498584 10.016693 32 H 2.769236 2.321600 6.056538 3.303139 4.109176 33 H 3.306492 3.873903 7.430265 2.592345 2.073600 34 H 3.423006 2.290401 6.337535 3.353696 2.059857 35 H 4.374083 4.941994 6.946098 2.526165 5.194452 36 H 4.778491 3.909655 5.457759 3.101844 5.179751 37 H 3.805940 4.594046 7.069447 3.843609 5.940973 38 H 5.231924 4.596125 6.387197 0.976271 2.455633 39 H 6.478659 4.487161 4.492455 2.333643 3.858013 40 H 6.916787 2.572489 2.607778 5.834776 5.199824 41 H 8.356741 5.187733 2.591753 4.761155 5.447666 42 H 5.871855 3.444825 6.125444 4.887054 2.129260 43 H 2.452045 6.797031 11.099766 6.190833 6.710573 44 H 8.040165 6.362247 7.082367 4.626335 3.132084 45 H 4.433533 8.668790 12.662250 7.058677 7.992240 46 H 4.901229 7.412090 10.154340 3.969048 5.991487 47 H 6.775763 10.824224 14.525666 8.518818 9.656970 48 H 7.110879 9.867781 12.417615 6.219834 8.098786 6 7 8 9 10 6 N 0.000000 7 N 5.091651 0.000000 8 N 6.944909 2.249154 0.000000 9 N 7.609139 10.670761 12.634101 0.000000 10 C 3.222637 2.980636 4.501278 10.366695 0.000000 11 C 2.493144 4.460059 5.940997 10.043772 1.559572 12 C 3.562864 2.435465 3.608120 10.394817 1.545835 13 C 4.666819 3.413794 4.407086 11.812859 1.534896 14 C 3.026743 5.387657 7.028652 10.100168 2.552841 15 C 1.294509 4.904984 6.494617 8.864853 2.558650 16 C 5.506863 4.293178 4.675504 12.903341 2.568648 17 C 5.500776 3.694427 4.729772 12.216762 2.550087 18 C 1.380419 6.004561 7.746934 6.860198 4.439603 19 C 6.837158 5.211071 5.222590 14.203271 3.858652 20 C 6.833218 4.715184 5.267827 13.572728 3.841501 21 C 6.035770 2.196547 1.321441 12.223719 3.607113 22 C 2.310345 6.499844 7.948121 7.763297 4.817955 23 C 7.385054 5.360203 5.476407 14.483151 4.324182 24 C 2.458987 6.711171 8.584829 5.385872 5.546766 25 C 6.394653 1.319648 1.353653 11.696574 4.131090 26 C 3.742794 7.899379 9.661460 4.826412 6.834976 27 C 2.834359 6.492376 8.547454 4.827816 5.598366 28 C 4.877156 8.749898 10.577886 3.505768 7.930688 29 C 4.217644 7.498756 9.567319 3.506601 6.889029 30 C 5.070201 8.573638 10.537582 2.591244 7.957271 31 C 6.469863 9.704534 11.673107 1.157465 9.278282 32 H 3.325009 4.972104 6.096202 10.932758 2.140262 33 H 2.945190 2.741990 4.156933 9.416503 2.159467 34 H 4.039380 3.306868 3.916439 11.073461 2.190108 35 H 2.798507 5.294897 7.175586 9.317548 2.829825 36 H 4.063079 5.511924 6.989033 11.063091 2.770564 37 H 3.260648 6.391978 7.985918 10.147366 3.500255 38 H 3.785154 1.939529 4.073106 9.695206 1.941838 39 H 5.283138 3.548280 4.969611 11.525006 2.716205 40 H 7.563691 6.044644 5.772672 15.036522 4.718823 41 H 7.581037 5.292654 5.856657 13.993371 4.713445 42 H 6.381437 3.225870 2.149557 12.822512 4.015811 43 H 3.352698 7.361577 8.691964 7.729662 5.837570 44 H 7.104123 2.100440 2.149791 11.865675 4.966002 45 H 4.102055 8.321379 9.927812 5.627699 7.128977 46 H 2.454169 5.734594 7.876134 5.645875 4.812073 47 H 5.842124 9.705245 11.457147 3.487610 8.911076 48 H 4.846330 7.621291 9.751786 3.488860 7.211293 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151632 3.094452 1.391814 3.823989 4.481740 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442299 5.911484 4.281162 2.220129 19 C 4.429438 4.394266 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689841 6.172157 21 C 4.906915 2.534533 3.630139 6.128940 5.435023 22 C 3.915957 4.588365 6.198481 4.752751 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557887 7.046795 5.336508 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168886 6.702320 8.340935 6.600372 4.727593 27 C 5.221939 5.789575 7.053459 5.390282 4.121439 28 C 7.359259 7.823448 9.441749 7.676876 5.974095 29 C 6.582512 7.054457 8.321368 6.660326 5.505288 30 C 7.540191 7.980300 9.436504 7.705983 6.302365 31 C 8.919210 9.304543 10.739028 9.017151 7.717822 32 H 1.092570 2.819872 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583524 34 H 2.762395 1.088455 2.830492 4.234384 3.119114 35 H 2.165341 4.181708 3.547713 1.089622 2.745669 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420651 2.734211 3.779309 3.761192 39 H 3.766051 3.875920 2.128356 3.651252 4.959474 40 H 5.136661 5.075877 3.422148 5.617404 6.451577 41 H 5.627214 5.708558 3.420823 5.398477 7.033817 42 H 5.097115 2.872670 3.943417 6.407543 5.614301 43 H 4.949954 5.468423 7.200705 5.791719 3.496114 44 H 6.495968 4.465831 5.024070 7.292690 6.998828 45 H 6.352806 6.888001 8.610035 6.898597 4.855068 46 H 4.569975 5.179179 6.204762 4.639719 3.714101 47 H 8.297596 8.730646 10.426669 8.647335 6.869662 48 H 7.045089 7.476886 8.566669 6.994318 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827455 0.000000 19 C 1.381746 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158220 2.421363 0.000000 21 C 3.761321 4.310901 6.813601 4.518741 4.991472 22 C 6.653458 7.303327 1.365162 8.000753 8.563184 23 C 2.360142 2.382209 8.643343 1.383950 1.382910 24 C 7.908480 7.807552 1.474510 9.258999 9.174055 25 C 4.884927 4.335533 7.259154 5.552321 5.060301 26 C 9.119636 9.163921 2.508819 10.482847 10.526057 27 C 8.102162 7.584406 2.482817 9.406167 8.956613 28 C 10.312643 10.156693 3.777597 11.669500 11.532987 29 C 9.421262 8.751547 3.760970 10.708795 10.114344 30 C 10.451515 9.975812 4.268979 11.775839 11.350074 31 C 11.800733 11.196994 5.702741 13.111163 12.562349 32 H 2.730161 3.848703 4.308639 3.954467 4.809365 33 H 4.129681 4.489620 3.621853 5.458312 5.741268 34 H 2.886226 4.123277 4.772274 4.158202 5.112105 35 H 4.556616 3.852613 4.095669 5.578575 5.003823 36 H 3.369192 3.012593 5.347118 4.151960 3.854502 37 H 4.537840 4.636412 4.297594 5.499075 5.579843 38 H 4.018980 2.901433 4.941870 5.074522 4.220431 39 H 3.346728 1.082510 6.629620 3.863828 2.145743 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700232 4.808439 7.077995 4.385730 5.369788 43 H 7.573006 8.342658 2.208949 8.908600 9.588883 44 H 5.769255 4.883565 7.970886 6.332161 5.513942 45 H 9.243977 9.555135 2.738249 10.607685 10.889882 46 H 7.337862 6.623260 2.669538 8.598745 7.985512 47 H 11.244610 11.187001 4.651641 12.609352 12.561424 48 H 9.757871 8.831057 4.627893 10.992454 10.162614 21 22 23 24 25 21 C 0.000000 22 C 6.878605 0.000000 23 C 5.059394 8.842057 0.000000 24 C 7.796837 2.536421 9.799518 0.000000 25 C 2.090658 7.685069 5.603404 7.941557 0.000000 26 C 8.858063 3.024207 11.097968 1.399388 9.079947 27 C 7.926340 3.767806 9.757162 1.398642 7.711851 28 C 9.884339 4.405457 12.201773 2.419769 9.893036 29 C 9.055907 4.948759 10.991042 2.419813 8.649257 30 C 9.976850 5.208543 12.156846 2.794629 9.699870 31 C 11.201732 6.618671 13.431953 4.228408 10.773426 32 H 4.947216 4.215794 4.824630 5.691175 6.037782 33 H 3.195667 3.839080 6.118456 4.637738 3.873897 34 H 2.645966 4.605487 5.097894 6.031635 4.138473 35 H 6.406641 4.861288 5.736620 4.900056 6.528371 36 H 6.159562 5.777528 4.329356 6.398922 6.583050 37 H 7.008449 4.625868 5.935972 5.362755 7.594563 38 H 3.697146 5.684940 5.120547 5.623536 3.160191 39 H 4.698335 7.295135 3.367642 7.440006 4.283001 40 H 5.025308 8.494592 2.159903 9.968121 6.297053 41 H 5.777231 9.439753 2.140102 9.853651 5.528273 42 H 1.080585 6.936347 5.163040 8.177383 3.149564 43 H 7.617174 1.079287 9.813021 2.940811 8.493928 44 H 3.135119 8.509988 6.189968 8.513101 1.080679 45 H 9.031840 2.727617 11.339848 2.159957 9.481666 46 H 7.302181 4.030898 8.852324 2.142500 6.975081 47 H 10.748645 5.065561 13.191740 3.402125 10.819638 48 H 9.362446 5.889192 11.143568 3.402376 8.723417 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806689 6.141415 8.073273 7.518863 8.387846 33 H 5.731819 4.917555 6.823798 6.153500 7.008307 34 H 7.067737 6.470475 8.280252 7.775309 8.595828 35 H 6.224254 4.702003 7.166581 5.886468 7.024692 36 H 7.680908 6.375589 8.741085 7.614193 8.715073 37 H 6.504456 5.571664 7.605625 6.821295 7.746814 38 H 6.955633 5.255076 7.803173 6.327402 7.532571 39 H 8.826258 7.037782 9.711300 8.112391 9.396679 40 H 11.132493 10.224373 12.368134 11.554358 12.564767 41 H 11.230631 9.507888 12.165843 10.588768 11.876842 42 H 9.167996 8.470797 10.274735 9.655986 10.499807 43 H 2.913653 4.308251 4.247043 5.307070 5.284604 44 H 9.651688 8.132941 10.353629 8.948636 10.033865 45 H 1.083760 3.397305 2.129364 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327244 3.265164 0.000000 34 H 9.959612 2.608899 1.777350 0.000000 35 H 8.271478 3.056879 4.254527 4.738787 0.000000 36 H 9.999302 2.498747 4.718844 4.533595 1.773682 37 H 9.061985 2.475384 4.855803 4.874968 1.772259 38 H 8.700224 4.038326 2.603661 3.470056 3.477682 39 H 10.548630 4.311490 4.531880 4.585637 3.549690 40 H 13.927007 4.477943 6.132910 4.635487 6.447297 41 H 13.026637 5.789063 6.596797 6.113126 5.568039 42 H 11.771185 4.910166 3.575970 2.545162 6.840900 43 H 6.623863 5.149576 4.681501 5.390057 5.915645 44 H 11.009778 6.969150 4.770588 5.190582 7.126344 45 H 4.580014 6.836077 5.939999 7.091148 6.682204 46 H 4.595033 5.574959 4.423250 5.960440 3.854326 47 H 2.673218 8.949857 7.714448 9.121579 8.182206 48 H 2.673265 8.047493 6.637691 8.294633 6.107564 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814118 0.000000 39 H 3.163254 4.707225 2.416147 0.000000 40 H 4.955244 6.143328 6.051624 4.946092 0.000000 41 H 4.522483 6.287175 4.770833 2.497655 4.292754 42 H 6.428770 7.184700 4.526895 5.369503 4.672726 43 H 6.811774 5.584835 6.680568 8.355616 9.334186 44 H 7.266024 8.341989 3.683772 4.666422 7.111654 45 H 7.984662 6.706333 7.484934 9.329388 11.167926 46 H 5.552191 4.970052 4.337007 6.019818 9.470222 47 H 9.723100 8.513940 8.835262 10.768349 13.269640 48 H 7.863798 7.240313 6.405958 8.085212 11.896535 41 42 43 44 45 41 H 0.000000 42 H 6.244328 0.000000 43 H 10.484362 7.601785 0.000000 44 H 5.792660 4.165204 9.321256 0.000000 45 H 11.664996 9.218212 2.253691 10.135998 0.000000 46 H 8.490678 7.913935 4.778568 7.369938 4.288527 47 H 13.215805 11.090563 4.696746 11.288002 2.452415 48 H 10.533768 10.054079 6.327478 8.902112 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627175 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2997244732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2334 1683. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2766 1501. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000698 -0.000002939 -0.000001887 2 9 0.000000436 -0.000002191 -0.000000302 3 9 -0.000000316 0.000001311 0.000000325 4 8 -0.000000303 0.000001451 0.000000674 5 7 0.000000235 -0.000000835 0.000002755 6 7 -0.000000137 -0.000000237 -0.000001390 7 7 -0.000000495 0.000000297 0.000003929 8 7 -0.000000108 -0.000000794 0.000005252 9 7 -0.000000436 0.000002174 -0.000000566 10 6 -0.000000089 0.000000009 0.000000176 11 6 0.000000117 -0.000000303 -0.000001600 12 6 0.000000204 -0.000001288 0.000001378 13 6 -0.000000006 0.000000375 0.000000457 14 6 -0.000000132 0.000001127 -0.000002486 15 6 0.000000311 -0.000000992 -0.000001875 16 6 0.000000295 -0.000000621 -0.000000316 17 6 -0.000000343 0.000001853 0.000000573 18 6 0.000000569 -0.000001099 -0.000001474 19 6 -0.000000127 -0.000000469 -0.000000180 20 6 -0.000000379 0.000002220 0.000000537 21 6 0.000000265 -0.000001715 0.000003659 22 6 0.000000444 -0.000002657 -0.000002103 23 6 -0.000000137 0.000000971 0.000000588 24 6 0.000000021 -0.000000473 -0.000001450 25 6 -0.000000013 0.000000251 0.000004768 26 6 0.000000146 -0.000001249 -0.000001748 27 6 -0.000000162 0.000000966 -0.000000682 28 6 0.000000233 -0.000000510 -0.000001640 29 6 -0.000000349 0.000001747 -0.000000788 30 6 -0.000000164 0.000000869 -0.000000806 31 6 -0.000000099 0.000001685 -0.000000977 32 1 0.000000259 -0.000001287 -0.000001866 33 1 0.000000208 -0.000001370 0.000001349 34 1 0.000000435 -0.000002251 0.000000983 35 1 -0.000000274 0.000001884 -0.000002327 36 1 -0.000000216 0.000001454 -0.000002618 37 1 0.000000043 0.000000630 -0.000003842 38 1 -0.000000377 0.000001432 0.000001689 39 1 -0.000000595 0.000002789 0.000000721 40 1 0.000000300 -0.000001352 -0.000000240 41 1 -0.000000628 0.000003339 0.000000880 42 1 0.000000434 -0.000002830 0.000003524 43 1 0.000000717 -0.000003566 -0.000002112 44 1 -0.000000466 0.000001226 0.000005874 45 1 0.000000541 -0.000002394 -0.000002112 46 1 -0.000000312 0.000001677 -0.000000672 47 1 0.000000272 -0.000001197 -0.000001771 48 1 -0.000000524 0.000002887 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000066 Search for a local minimum. Step number 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= 2.77D-11 DEPred=-1.59D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.71001726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13168 -0.00000 0.00000 0.00001 0.00001 3.13169 D5 -2.81382 0.00000 0.00000 -0.00001 -0.00001 -2.81383 D6 -0.73247 -0.00000 0.00000 -0.00001 -0.00001 -0.73248 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38825 D8 3.11538 0.00000 0.00000 0.00001 0.00001 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 0.00001 0.00001 -0.97965 D11 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0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.635570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742091 2.564960 2 9 0 -3.544092 -1.096310 1.742070 3 9 0 -7.012068 -1.095459 -1.396294 4 8 0 -0.865234 0.259257 -1.277714 5 7 0 -2.115863 2.041383 0.698000 6 7 0 1.541441 -1.027594 0.241457 7 7 0 -1.825202 2.732959 -0.428569 8 7 0 -3.466556 3.760639 0.715339 9 7 0 8.631458 0.989090 -1.646303 10 6 0 -1.554564 -0.222015 -0.147397 11 6 0 -0.891110 -1.573630 0.259089 12 6 0 -1.418860 0.803650 1.001168 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807398 -2.533728 -0.931439 15 6 0 0.474802 -1.398870 0.874061 16 6 0 -3.958746 -0.882447 0.470411 17 6 0 -3.520402 -0.262423 -1.771216 18 6 0 2.647326 -0.984040 1.066490 19 6 0 -5.295155 -1.103960 0.198073 20 6 0 -4.854921 -0.471515 -2.097402 21 6 0 -3.096815 2.668755 1.361317 22 6 0 2.403780 -1.338315 2.362192 23 6 0 -5.719131 -0.888644 -1.101618 24 6 0 3.943460 -0.568811 0.499215 25 6 0 -2.662886 3.751177 -0.373882 26 6 0 5.124089 -0.627926 1.248153 27 6 0 4.002214 -0.102760 -0.818185 28 6 0 6.330487 -0.227882 0.702082 29 6 0 5.204157 0.298923 -1.375132 30 6 0 6.375552 0.238903 -0.615452 31 6 0 7.623703 0.653840 -1.186129 32 1 0 -1.536251 -2.013695 1.023188 33 1 0 -0.361586 1.030401 1.145489 34 1 0 -1.833002 0.414645 1.929552 35 1 0 -0.149584 -2.126549 -1.698747 36 1 0 -1.795153 -2.698599 -1.365871 37 1 0 -0.410391 -3.497920 -0.606857 38 1 0 -1.056860 1.213252 -1.356956 39 1 0 -2.821398 0.056155 -2.533927 40 1 0 -5.975928 -1.431720 0.973064 41 1 0 -5.224425 -0.316802 -3.103693 42 1 0 -3.499187 2.303525 2.295324 43 1 0 3.089954 -1.379096 3.194275 44 1 0 -2.689065 4.508818 -1.144052 45 1 0 5.108155 -0.995898 2.267407 46 1 0 3.089252 -0.058947 -1.398329 47 1 0 7.239658 -0.278069 1.289785 48 1 0 5.240064 0.660350 -2.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623212 4.258279 6.295465 0.000000 5 N 5.099213 3.602088 6.180507 2.939982 0.000000 6 N 2.557090 5.302755 8.709153 3.123452 4.796137 7 N 5.967303 4.725416 6.518961 2.785999 1.353484 8 N 7.173820 4.964891 6.372702 4.795708 2.186438 9 N 9.345742 12.809137 15.783781 9.531824 11.050249 10 C 3.869024 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690740 2.945402 6.374826 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912644 14 C 3.907785 4.086969 6.386128 2.814963 5.029791 15 C 1.746878 4.122680 7.829418 3.029062 4.310207 16 C 5.222992 1.354544 3.585072 3.732190 3.463639 17 C 6.261882 3.610971 3.609189 2.750565 3.657496 18 C 2.535244 6.229179 9.969032 4.402176 5.654816 19 C 6.521439 2.334567 2.343047 4.864206 4.500111 20 C 7.398972 4.104898 2.352476 4.138057 4.650953 21 C 5.973858 3.810609 6.091218 4.213090 1.340094 22 C 1.716314 5.985006 10.141172 5.146611 5.883797 23 C 7.483050 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608310 11.130764 5.192948 6.600608 25 C 7.102604 5.362080 6.591706 4.030133 2.090827 26 C 4.703768 8.694866 12.429722 6.560418 7.735941 27 C 4.972217 8.030491 11.074026 4.902476 6.657855 28 C 6.076777 9.967098 13.534387 7.478990 8.745880 29 C 6.288667 9.391245 12.295564 6.070302 7.804917 30 C 6.760815 10.282998 13.476595 7.271038 8.779421 31 C 8.190625 11.677200 14.741438 8.498596 10.016704 32 H 2.769235 2.321597 6.056536 3.303138 4.109179 33 H 3.306480 3.873906 7.430265 2.592343 2.073601 34 H 3.422990 2.290407 6.337538 3.353696 2.059856 35 H 4.374091 4.941993 6.946100 2.526162 5.194450 36 H 4.778494 3.909656 5.457764 3.101843 5.179754 37 H 3.805949 4.594047 7.069453 3.843606 5.940973 38 H 5.231923 4.596124 6.387190 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333645 3.858013 40 H 6.916775 2.572489 2.607779 5.834775 5.199828 41 H 8.356735 5.187732 2.591753 4.761154 5.447666 42 H 5.871829 3.444849 6.125477 4.887059 2.129260 43 H 2.452043 6.797016 11.099757 6.190832 6.710559 44 H 8.040156 6.362250 7.082365 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058659 7.992156 46 H 4.901231 7.412117 10.154360 3.969101 5.991595 47 H 6.775763 10.824202 14.525661 8.518805 9.656907 48 H 7.110882 9.867804 12.417635 6.219873 8.098874 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944910 2.249154 0.000000 9 N 7.609139 10.670788 12.634112 0.000000 10 C 3.222640 2.980633 4.501284 10.366704 0.000000 11 C 2.493145 4.460057 5.941002 10.043773 1.559572 12 C 3.562864 2.435466 3.608121 10.394825 1.545835 13 C 4.666821 3.413787 4.407100 11.812868 1.534895 14 C 3.026742 5.387653 7.028660 10.100163 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506863 4.293173 4.675520 12.903347 2.568647 17 C 5.500781 3.694417 4.729787 12.216775 2.550086 18 C 1.380420 6.004564 7.746924 6.860199 4.439604 19 C 6.837159 5.211064 5.222610 14.203279 3.858652 20 C 6.833222 4.715172 5.267845 13.572740 3.841500 21 C 6.035769 2.196546 1.321441 12.223725 3.607119 22 C 2.310345 6.499839 7.948100 7.763300 4.817950 23 C 7.385056 5.360194 5.476427 14.483161 4.324182 24 C 2.458987 6.711179 8.584823 5.385873 5.546768 25 C 6.394658 1.319648 1.353654 11.696597 4.131092 26 C 3.742798 7.899341 9.661396 4.826413 6.834964 27 C 2.834354 6.492448 8.547518 4.827817 5.598389 28 C 4.877159 8.749870 10.577832 3.505767 7.930680 29 C 4.217641 7.498826 9.567382 3.506602 6.889050 30 C 5.070201 8.573658 10.537586 2.591244 7.957277 31 C 6.469863 9.704558 11.673115 1.157465 9.278290 32 H 3.325009 4.972104 6.096210 10.932758 2.140262 33 H 2.945188 2.741995 4.156930 9.416510 2.159467 34 H 4.039379 3.306868 3.916438 11.073466 2.190109 35 H 2.798510 5.294891 7.175591 9.317546 2.829825 36 H 4.063080 5.511920 6.989047 11.063088 2.770565 37 H 3.260643 6.391974 7.985927 10.147352 3.500255 38 H 3.785166 1.939526 4.073110 9.695230 1.941837 39 H 5.283146 3.548269 4.969624 11.525023 2.716206 40 H 7.563690 6.044638 5.772691 15.036527 4.718822 41 H 7.581042 5.292641 5.856674 13.993386 4.713444 42 H 6.381430 3.225869 2.149558 12.822508 4.015818 43 H 3.352698 7.361573 8.691940 7.729668 5.837564 44 H 7.104131 2.100440 2.149791 11.865706 4.966004 45 H 4.102064 8.321304 9.927700 5.627697 7.128954 46 H 2.454159 5.734722 7.876259 5.645876 4.812115 47 H 5.842128 9.705191 11.457058 3.487609 8.911059 48 H 4.846324 7.621401 9.751896 3.488862 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907440 3.876692 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481737 17 C 3.571355 3.638558 1.393810 3.636543 4.924495 18 C 3.676961 4.442293 5.911483 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843552 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630154 6.128947 5.435020 22 C 3.915956 4.588352 6.198475 4.752755 2.437039 23 C 5.062658 5.077194 2.789307 5.182700 6.521383 24 C 4.943722 5.557885 7.046797 5.336509 3.586237 25 C 5.647424 3.482280 4.228031 6.576757 6.158362 26 C 6.168892 6.702283 8.340926 6.600397 4.727597 27 C 5.221935 5.789617 7.053477 5.390251 4.121436 28 C 7.359263 7.823419 9.441743 7.676896 5.974097 29 C 6.582508 7.054495 8.321386 6.660298 5.505285 30 C 7.540191 7.980304 9.436510 7.705979 6.302365 31 C 8.919210 9.304550 10.739036 9.017146 7.717822 32 H 1.092570 2.819876 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149144 2.583521 34 H 2.762398 1.088455 2.830494 4.234387 3.119111 35 H 2.165341 4.181707 3.547714 1.089622 2.745672 36 H 2.173325 4.243845 2.708314 1.091592 3.443731 37 H 2.164220 4.701729 4.016712 1.092077 2.717111 38 H 3.225799 2.420653 2.734205 3.779306 3.761197 39 H 3.766052 3.875920 2.128357 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617406 6.451573 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097121 2.872668 3.943437 6.407554 5.614295 43 H 4.949953 5.468410 7.200698 5.791722 3.496113 44 H 6.495969 4.465832 5.024070 7.292690 6.998829 45 H 6.352818 6.887936 8.610018 6.898645 4.855076 46 H 4.569966 5.179260 6.204794 4.639657 3.714095 47 H 8.297602 8.730599 10.426656 8.647367 6.869665 48 H 7.045082 7.476948 8.566696 6.994271 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633687 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761340 4.310916 6.813588 4.518762 4.991490 22 C 6.653448 7.303323 1.365162 8.000745 8.563180 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908479 7.807558 1.474510 9.258999 9.174061 25 C 4.884931 4.335534 7.259152 5.552326 5.060303 26 C 9.119624 9.163918 2.508819 10.482839 10.526055 27 C 8.102177 7.584425 2.482817 9.406181 8.956629 28 C 10.312635 10.156693 3.777598 11.669493 11.532988 29 C 9.421276 8.751566 3.760970 10.708809 10.114360 30 C 10.451518 9.975822 4.268980 11.775844 11.350083 31 C 11.800738 11.197005 5.702742 13.111169 12.562360 32 H 2.730158 3.848702 4.308640 3.954465 4.809363 33 H 4.129682 4.489619 3.621846 5.458314 5.741267 34 H 2.886231 4.123278 4.772266 4.158206 5.112106 35 H 4.556616 3.852614 4.095677 5.578576 5.003824 36 H 3.369194 3.012597 5.347122 4.151964 3.854506 37 H 4.537843 4.636414 4.297594 5.499079 5.579847 38 H 4.018975 2.901425 4.941879 5.074517 4.220422 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833551 2.163827 8.933090 3.395037 1.083093 42 H 3.700260 4.808460 7.077975 4.385763 5.369814 43 H 7.572995 8.342653 2.208949 8.908589 9.588878 44 H 5.769257 4.883564 7.970888 6.332162 5.513939 45 H 9.243957 9.555127 2.738251 10.607670 10.889876 46 H 7.337889 6.623290 2.669538 8.598769 7.985537 47 H 11.244594 11.186995 4.651642 12.609340 12.561421 48 H 9.757894 8.831083 4.627893 10.992475 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059415 8.842050 0.000000 24 C 7.796827 2.536422 9.799521 0.000000 25 C 2.090657 7.685058 5.603407 7.941561 0.000000 26 C 8.858000 3.024205 11.097964 1.399388 9.079896 27 C 7.926395 3.767809 9.757176 1.398642 7.711924 28 C 9.884286 4.405457 12.201771 2.419770 9.892995 29 C 9.055958 4.948762 10.991057 2.419813 8.649330 30 C 9.976850 5.208546 12.156853 2.794630 9.699885 31 C 11.201735 6.618675 13.431962 4.228409 10.773446 32 H 4.947224 4.215793 4.824627 5.691174 6.037785 33 H 3.195663 3.839066 6.118456 4.637733 3.873898 34 H 2.645964 4.605471 5.097897 6.031629 4.138473 35 H 6.406646 4.861296 5.736621 4.900061 6.528370 36 H 6.159575 5.777531 4.329361 6.398924 6.583054 37 H 7.008456 4.625873 5.935977 5.362751 7.594564 38 H 3.697149 5.684943 5.120540 5.623550 3.160192 39 H 4.698347 7.295136 3.367642 7.440015 4.283001 40 H 5.025329 8.494581 2.159903 9.968119 6.297058 41 H 5.777248 9.439750 2.140102 9.853658 5.528273 42 H 1.080585 6.936316 5.163072 8.177366 3.149565 43 H 7.617147 1.079287 9.813012 2.940813 8.493916 44 H 3.135119 8.509981 6.189967 8.513109 1.080679 45 H 9.031733 2.727614 11.339839 2.159958 9.481571 46 H 7.302289 4.030902 8.852347 2.142500 6.975215 47 H 10.748561 5.065560 13.191733 3.402125 10.819565 48 H 9.362537 5.889197 11.143590 3.402376 8.723537 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518858 8.387846 33 H 5.731773 4.917603 6.823762 6.153543 7.008311 34 H 7.067699 6.470510 8.280221 7.775340 8.595829 35 H 6.224284 4.701972 7.166606 5.886441 7.024692 36 H 7.680932 6.375563 8.741104 7.614169 8.715072 37 H 6.504490 5.571611 7.605650 6.821247 7.746802 38 H 6.955620 5.255130 7.803166 6.327452 7.532591 39 H 8.826259 7.037805 9.711304 8.112414 9.396692 40 H 11.132481 10.224384 12.368125 11.554369 12.564769 41 H 11.230632 9.507903 12.165847 10.588785 11.876853 42 H 9.167925 8.470841 10.274674 9.656027 10.499797 43 H 2.913649 4.308258 4.247043 5.307079 5.284609 44 H 9.651640 8.133022 10.353591 8.948718 10.033886 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327249 3.265167 0.000000 34 H 9.959615 2.608906 1.777350 0.000000 35 H 8.271476 3.056879 4.254522 4.738788 0.000000 36 H 9.999300 2.498745 4.718844 4.533600 1.773681 37 H 9.061971 2.475385 4.855800 4.874972 1.772258 38 H 8.700247 4.038326 2.603665 3.470057 3.477677 39 H 10.548645 4.311491 4.531880 4.585639 3.549692 40 H 13.927011 4.477939 6.132912 4.635491 6.447297 41 H 13.026649 5.789060 6.596795 6.113127 5.568040 42 H 11.771179 4.910177 3.575961 2.545158 6.840906 43 H 6.623869 5.149573 4.681488 5.390039 5.915653 44 H 11.009805 6.969152 4.770591 5.190582 7.126342 45 H 4.580014 6.836089 5.939920 7.091081 6.682257 46 H 4.595034 5.574949 4.423345 5.960508 3.854256 47 H 2.673218 8.949863 7.714391 9.121530 8.182243 48 H 2.673265 8.047485 6.637761 8.294687 6.107514 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814115 0.000000 39 H 3.163259 4.707229 2.416139 0.000000 40 H 4.955247 6.143332 6.051619 4.946092 0.000000 41 H 4.522487 6.287179 4.770823 2.497653 4.292754 42 H 6.428789 7.184711 4.526898 5.369519 4.672759 43 H 6.811776 5.584840 6.680571 8.355616 9.334172 44 H 7.266027 8.341989 3.683772 4.666419 7.111655 45 H 7.984708 6.706404 7.484902 9.329385 11.167907 46 H 5.552138 4.969956 4.337101 6.019852 9.470243 47 H 9.723131 8.513985 8.835241 10.768348 13.269625 48 H 7.863756 7.240238 6.406031 8.085243 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244353 0.000000 43 H 10.484358 7.601749 0.000000 44 H 5.792655 4.165204 9.321248 0.000000 45 H 11.664994 9.218096 2.253677 10.135906 0.000000 46 H 8.490700 7.914030 4.778578 7.370080 4.288527 47 H 13.215806 11.090470 4.696742 11.287932 2.452413 48 H 10.533790 10.054158 6.327488 8.902246 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993767092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1622 967. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000524 -0.000002924 -0.000002183 2 9 0.000000422 -0.000002119 -0.000000453 3 9 -0.000000183 0.000001312 0.000000403 4 8 -0.000000233 0.000001371 0.000000488 5 7 -0.000000089 -0.000000984 0.000003061 6 7 0.000000291 -0.000000264 -0.000001388 7 7 0.000000124 0.000000526 0.000003244 8 7 0.000000166 -0.000001214 0.000005102 9 7 -0.000000399 0.000002184 -0.000000679 10 6 0.000000041 0.000000176 0.000000175 11 6 0.000000106 -0.000000438 -0.000001406 12 6 0.000000172 -0.000001195 0.000001283 13 6 -0.000000142 0.000000448 0.000000022 14 6 -0.000000078 0.000000890 -0.000002769 15 6 0.000000256 -0.000000995 -0.000001385 16 6 -0.000000051 -0.000000808 0.000000200 17 6 -0.000000438 0.000001886 0.000000504 18 6 -0.000000063 -0.000001159 -0.000001751 19 6 0.000000287 -0.000000434 0.000000131 20 6 -0.000000487 0.000002166 0.000000698 21 6 0.000000059 -0.000001594 0.000004001 22 6 0.000000692 -0.000002636 -0.000001804 23 6 -0.000000276 0.000001071 0.000000051 24 6 0.000000251 -0.000000420 -0.000001344 25 6 -0.000000434 0.000000340 0.000005173 26 6 0.000000426 -0.000001237 -0.000001688 27 6 -0.000000183 0.000001136 -0.000001115 28 6 0.000000073 -0.000000665 -0.000001330 29 6 -0.000000335 0.000001712 -0.000000604 30 6 -0.000000157 0.000000965 -0.000001206 31 6 -0.000000315 0.000001614 -0.000000676 32 1 0.000000336 -0.000001214 -0.000001873 33 1 0.000000211 -0.000001323 0.000001355 34 1 0.000000364 -0.000002346 0.000000969 35 1 -0.000000298 0.000001948 -0.000002270 36 1 -0.000000170 0.000001492 -0.000002581 37 1 -0.000000045 0.000000686 -0.000003784 38 1 -0.000000311 0.000001546 0.000001745 39 1 -0.000000499 0.000002750 0.000000835 40 1 0.000000238 -0.000001375 -0.000000248 41 1 -0.000000689 0.000003323 0.000000857 42 1 0.000000402 -0.000002731 0.000003462 43 1 0.000000781 -0.000003564 -0.000002173 44 1 -0.000000369 0.000001134 0.000005813 45 1 0.000000519 -0.000002432 -0.000002170 46 1 -0.000000266 0.000001689 -0.000000597 47 1 0.000000320 -0.000001229 -0.000001780 48 1 -0.000000552 0.000002931 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005813 RMS 0.000001593 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 0.000000055 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= -5.23D-11 DEPred=-3.64D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.53995396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -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 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.973803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742089 2.564962 2 9 0 -3.544092 -1.096305 1.742072 3 9 0 -7.012067 -1.095459 -1.396292 4 8 0 -0.865233 0.259255 -1.277715 5 7 0 -2.115864 2.041384 0.697997 6 7 0 1.541441 -1.027594 0.241458 7 7 0 -1.825201 2.732960 -0.428572 8 7 0 -3.466562 3.760636 0.715330 9 7 0 8.631458 0.989092 -1.646304 10 6 0 -1.554563 -0.222015 -0.147396 11 6 0 -0.891110 -1.573629 0.259092 12 6 0 -1.418860 0.803652 1.001167 13 6 0 -3.034124 -0.459190 -0.479890 14 6 0 -0.807398 -2.533730 -0.931435 15 6 0 0.474802 -1.398869 0.874063 16 6 0 -3.958745 -0.882445 0.470412 17 6 0 -3.520401 -0.262425 -1.771217 18 6 0 2.647326 -0.984040 1.066491 19 6 0 -5.295154 -1.103957 0.198075 20 6 0 -4.854920 -0.471518 -2.097402 21 6 0 -3.096820 2.668754 1.361311 22 6 0 2.403781 -1.338314 2.362193 23 6 0 -5.719130 -0.888644 -1.101617 24 6 0 3.943460 -0.568811 0.499215 25 6 0 -2.662888 3.751175 -0.373888 26 6 0 5.124092 -0.627942 1.248148 27 6 0 4.002211 -0.102744 -0.818180 28 6 0 6.330490 -0.227897 0.702077 29 6 0 5.204154 0.298939 -1.375126 30 6 0 6.375552 0.238904 -0.615451 31 6 0 7.623702 0.653841 -1.186129 32 1 0 -1.536250 -2.013692 1.023191 33 1 0 -0.361587 1.030404 1.145488 34 1 0 -1.833002 0.414647 1.929551 35 1 0 -0.149583 -2.126553 -1.698742 36 1 0 -1.795153 -2.698600 -1.365867 37 1 0 -0.410393 -3.497921 -0.606851 38 1 0 -1.056857 1.213251 -1.356956 39 1 0 -2.821396 0.056151 -2.533928 40 1 0 -5.975928 -1.431716 0.973065 41 1 0 -5.224425 -0.316807 -3.103693 42 1 0 -3.499194 2.303523 2.295317 43 1 0 3.089956 -1.379094 3.194276 44 1 0 -2.689067 4.508816 -1.144059 45 1 0 5.108160 -0.995927 2.267397 46 1 0 3.089248 -0.058919 -1.398319 47 1 0 7.239663 -0.278097 1.289775 48 1 0 5.240059 0.660378 -2.396314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623213 4.258279 6.295466 0.000000 5 N 5.099215 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709153 3.123451 4.796138 7 N 5.967304 4.725415 6.518961 2.786000 1.353484 8 N 7.173822 4.964885 6.372693 4.795707 2.186438 9 N 9.345741 12.809136 15.783781 9.531823 11.050249 10 C 3.869025 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690742 2.945401 6.374826 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086969 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029062 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229179 9.969032 4.402176 5.654818 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973861 3.810603 6.091210 4.213089 1.340094 22 C 1.716314 5.985007 10.141173 5.146611 5.883800 23 C 7.483051 3.586151 1.342122 4.990892 4.980683 24 C 3.981809 7.608310 11.130763 5.192947 6.600610 25 C 7.102605 5.362076 6.591702 4.030132 2.090827 26 C 4.703768 8.694868 12.429722 6.560420 7.735951 27 C 4.972217 8.030488 11.074025 4.902472 6.657847 28 C 6.076777 9.967100 13.534388 7.478992 8.745888 29 C 6.288667 9.391242 12.295563 6.070298 7.804910 30 C 6.760815 10.282997 13.476594 7.271037 8.779421 31 C 8.190625 11.677200 14.741437 8.498594 10.016705 32 H 2.769235 2.321598 6.056536 3.303139 4.109178 33 H 3.306482 3.873905 7.430265 2.592343 2.073601 34 H 3.422992 2.290405 6.337537 3.353696 2.059856 35 H 4.374090 4.941994 6.946102 2.526163 5.194451 36 H 4.778494 3.909657 5.457763 3.101843 5.179752 37 H 3.805948 4.594047 7.069451 3.843607 5.940973 38 H 5.231923 4.596124 6.387191 0.976271 2.455633 39 H 6.478657 4.487161 4.492454 2.333645 3.858013 40 H 6.916776 2.572489 2.607779 5.834775 5.199825 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871833 3.444841 6.125467 4.887058 2.129260 43 H 2.452044 6.797018 11.099759 6.190833 6.710562 44 H 8.040157 6.362247 7.082362 4.626337 3.132084 45 H 4.433534 8.668766 12.662244 7.058663 7.992171 46 H 4.901231 7.412113 10.154358 3.969093 5.991578 47 H 6.775763 10.824205 14.525662 8.518808 9.656919 48 H 7.110881 9.867800 12.417633 6.219868 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944911 2.249154 0.000000 9 N 7.609139 10.670785 12.634114 0.000000 10 C 3.222640 2.980634 4.501282 10.366703 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562864 2.435466 3.608121 10.394824 1.545835 13 C 4.666821 3.413788 4.407095 11.812867 1.534895 14 C 3.026743 5.387654 7.028657 10.100164 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506863 4.293173 4.675514 12.903346 2.568647 17 C 5.500781 3.694419 4.729782 12.216774 2.550087 18 C 1.380420 6.004565 7.746928 6.860199 4.439604 19 C 6.837159 5.211065 5.222602 14.203278 3.858652 20 C 6.833222 4.715174 5.267839 13.572739 3.841501 21 C 6.035770 2.196546 1.321441 12.223727 3.607117 22 C 2.310345 6.499841 7.948105 7.763299 4.817951 23 C 7.385056 5.360195 5.476419 14.483161 4.324182 24 C 2.458987 6.711180 8.584826 5.385873 5.546768 25 C 6.394659 1.319648 1.353654 11.696597 4.131091 26 C 3.742797 7.899350 9.661410 4.826413 6.834966 27 C 2.834355 6.492438 8.547510 4.827817 5.598386 28 C 4.877158 8.749876 10.577844 3.505768 7.930681 29 C 4.217642 7.498817 9.567375 3.506602 6.889047 30 C 5.070201 8.573657 10.537589 2.591244 7.957277 31 C 6.469863 9.704556 11.673118 1.157465 9.278289 32 H 3.325009 4.972104 6.096207 10.932758 2.140261 33 H 2.945189 2.741994 4.156931 9.416510 2.159467 34 H 4.039378 3.306868 3.916438 11.073465 2.190109 35 H 2.798509 5.294893 7.175590 9.317546 2.829825 36 H 4.063079 5.511920 6.989042 11.063088 2.770564 37 H 3.260645 6.391975 7.985924 10.147355 3.500255 38 H 3.785164 1.939527 4.073109 9.695227 1.941837 39 H 5.283145 3.548272 4.969620 11.525021 2.716206 40 H 7.563690 6.044638 5.772683 15.036526 4.718822 41 H 7.581042 5.292643 5.856668 13.993385 4.713444 42 H 6.381432 3.225870 2.149558 12.822512 4.015816 43 H 3.352698 7.361575 8.691946 7.729667 5.837565 44 H 7.104131 2.100440 2.149791 11.865706 4.966003 45 H 4.102062 8.321318 9.927721 5.627697 7.128958 46 H 2.454161 5.734702 7.876240 5.645876 4.812109 47 H 5.842127 9.705202 11.457077 3.487609 8.911062 48 H 4.846325 7.621385 9.751881 3.488861 7.211321 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823991 4.481738 17 C 3.571355 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442295 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843552 5.816900 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630149 6.128945 5.435020 22 C 3.915956 4.588355 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943722 5.557885 7.046797 5.336509 3.586237 25 C 5.647424 3.482279 4.228029 6.576756 6.158363 26 C 6.168891 6.702289 8.340928 6.600393 4.727596 27 C 5.221936 5.789611 7.053475 5.390256 4.121437 28 C 7.359262 7.823425 9.441744 7.676892 5.974097 29 C 6.582509 7.054489 8.321384 6.660303 5.505286 30 C 7.540191 7.980304 9.436510 7.705980 6.302365 31 C 8.919210 9.304550 10.739035 9.017147 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119111 35 H 2.165341 4.181707 3.547715 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766052 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075877 3.422148 5.617406 6.451574 41 H 5.627214 5.708557 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943431 6.407551 5.614296 43 H 4.949953 5.468412 7.200699 5.791722 3.496113 44 H 6.495969 4.465832 5.024069 7.292690 6.998830 45 H 6.352816 6.887947 8.610021 6.898637 4.855074 46 H 4.569968 5.179247 6.204789 4.639668 3.714096 47 H 8.297601 8.730607 10.426659 8.647361 6.869665 48 H 7.045084 7.476939 8.566693 6.994279 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310912 6.813592 4.518754 4.991484 22 C 6.653450 7.303324 1.365162 8.000746 8.563181 23 C 2.360142 2.382210 8.643343 1.383949 1.382910 24 C 7.908480 7.807558 1.474510 9.258999 9.174060 25 C 4.884928 4.335533 7.259154 5.552322 5.060300 26 C 9.119626 9.163920 2.508819 10.482840 10.526056 27 C 8.102175 7.584423 2.482817 9.406179 8.956628 28 C 10.312636 10.156694 3.777598 11.669494 11.532989 29 C 9.421274 8.751564 3.760970 10.708807 10.114359 30 C 10.451518 9.975821 4.268980 11.775843 11.350083 31 C 11.800737 11.197005 5.702742 13.111168 12.562359 32 H 2.730159 3.848702 4.308639 3.954465 4.809363 33 H 4.129681 4.489619 3.621848 5.458313 5.741267 34 H 2.886229 4.123278 4.772267 4.158205 5.112106 35 H 4.556617 3.852615 4.095675 5.578577 5.003826 36 H 3.369194 3.012596 5.347121 4.151964 3.854505 37 H 4.537843 4.636413 4.297595 5.499078 5.579846 38 H 4.018976 2.901427 4.941878 5.074518 4.220425 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700251 4.808455 7.077980 4.385752 5.369807 43 H 7.572997 8.342654 2.208949 8.908591 9.588879 44 H 5.769254 4.883563 7.970889 6.332159 5.513937 45 H 9.243960 9.555129 2.738251 10.607672 10.889878 46 H 7.337885 6.623286 2.669538 8.598766 7.985534 47 H 11.244596 11.186997 4.651642 12.609342 12.561422 48 H 9.757891 8.831080 4.627893 10.992473 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059408 8.842051 0.000000 24 C 7.796831 2.536421 9.799521 0.000000 25 C 2.090658 7.685061 5.603403 7.941563 0.000000 26 C 8.858013 3.024205 11.097965 1.399388 9.079907 27 C 7.926388 3.767809 9.757174 1.398642 7.711915 28 C 9.884298 4.405457 12.201772 2.419770 9.893005 29 C 9.055952 4.948762 10.991055 2.419813 8.649321 30 C 9.976853 5.208546 12.156852 2.794630 9.699886 31 C 11.201737 6.618674 13.431961 4.228409 10.773447 32 H 4.947221 4.215793 4.824627 5.691174 6.037784 33 H 3.195664 3.839069 6.118456 4.637735 3.873898 34 H 2.645964 4.605473 5.097896 6.031630 4.138473 35 H 6.406645 4.861294 5.736622 4.900059 6.528371 36 H 6.159571 5.777530 4.329361 6.398923 6.583052 37 H 7.008454 4.625873 5.935976 5.362752 7.594564 38 H 3.697149 5.684942 5.120541 5.623548 3.160192 39 H 4.698344 7.295136 3.367642 7.440015 4.283001 40 H 5.025321 8.494582 2.159903 9.968120 6.297053 41 H 5.777243 9.439751 2.140102 9.853657 5.528271 42 H 1.080585 6.936322 5.163062 8.177370 3.149565 43 H 7.617153 1.079287 9.813014 2.940813 8.493919 44 H 3.135119 8.509984 6.189964 8.513111 1.080679 45 H 9.031753 2.727614 11.339840 2.159958 9.481590 46 H 7.302273 4.030902 8.852344 2.142500 6.975195 47 H 10.748578 5.065560 13.191734 3.402125 10.819581 48 H 9.362525 5.889196 11.143587 3.402376 8.723520 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731782 4.917596 6.823769 6.153536 7.008311 34 H 7.067705 6.470504 8.280226 7.775335 8.595829 35 H 6.224278 4.701976 7.166601 5.886445 7.024691 36 H 7.680928 6.375567 8.741100 7.614172 8.715072 37 H 6.504485 5.571621 7.605646 6.821256 7.746805 38 H 6.955623 5.255121 7.803168 6.327445 7.532589 39 H 8.826260 7.037802 9.711304 8.112412 9.396691 40 H 11.132483 10.224382 12.368126 11.554368 12.564769 41 H 11.230633 9.507902 12.165847 10.588784 11.876852 42 H 9.167939 8.470836 10.274687 9.656023 10.499802 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651651 8.133012 10.353602 8.948708 10.033887 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327249 3.265167 0.000000 34 H 9.959615 2.608904 1.777350 0.000000 35 H 8.271476 3.056879 4.254523 4.738788 0.000000 36 H 9.999300 2.498745 4.718844 4.533598 1.773681 37 H 9.061974 2.475385 4.855801 4.874971 1.772259 38 H 8.700244 4.038326 2.603663 3.470057 3.477679 39 H 10.548644 4.311490 4.531880 4.585639 3.549693 40 H 13.927010 4.477940 6.132911 4.635490 6.447299 41 H 13.026649 5.789060 6.596796 6.113127 5.568042 42 H 11.771183 4.910173 3.575964 2.545159 6.840905 43 H 6.623868 5.149574 4.681491 5.390042 5.915651 44 H 11.009805 6.969151 4.770591 5.190582 7.126343 45 H 4.580014 6.836087 5.939935 7.091092 6.682247 46 H 4.595033 5.574951 4.423329 5.960497 3.854268 47 H 2.673218 8.949861 7.714402 9.121538 8.182236 48 H 2.673265 8.047487 6.637750 8.294678 6.107522 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163257 4.707227 2.416141 0.000000 40 H 4.955248 6.143331 6.051620 4.946092 0.000000 41 H 4.522486 6.287178 4.770826 2.497654 4.292754 42 H 6.428783 7.184708 4.526897 5.369515 4.672748 43 H 6.811775 5.584840 6.680571 8.355617 9.334174 44 H 7.266025 8.341989 3.683773 4.666419 7.111652 45 H 7.984699 6.706392 7.484907 9.329386 11.167910 46 H 5.552147 4.969974 4.337086 6.019847 9.470240 47 H 9.723126 8.513978 8.835245 10.768349 13.269627 48 H 7.863763 7.240252 6.406020 8.085239 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484359 7.601756 0.000000 44 H 5.792654 4.165204 9.321252 0.000000 45 H 11.664995 9.218118 2.253679 10.135924 0.000000 46 H 8.490698 7.914016 4.778576 7.370059 4.288527 47 H 13.215807 11.090488 4.696742 11.287948 2.452413 48 H 10.533788 10.054147 6.327486 8.902227 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994814285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2420 914. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002954 -0.000002212 2 9 0.000000405 -0.000002139 -0.000000414 3 9 -0.000000225 0.000001313 0.000000379 4 8 -0.000000304 0.000001426 0.000000565 5 7 0.000000032 -0.000000912 0.000002922 6 7 0.000000056 -0.000000273 -0.000001463 7 7 -0.000000162 0.000000269 0.000003688 8 7 -0.000000013 -0.000000912 0.000005166 9 7 -0.000000392 0.000002184 -0.000000644 10 6 0.000000010 0.000000119 0.000000208 11 6 0.000000166 -0.000000376 -0.000001444 12 6 0.000000130 -0.000001106 0.000001308 13 6 -0.000000109 0.000000409 0.000000145 14 6 -0.000000088 0.000000971 -0.000002670 15 6 0.000000119 -0.000000996 -0.000001479 16 6 0.000000107 -0.000000745 0.000000025 17 6 -0.000000378 0.000001881 0.000000567 18 6 0.000000290 -0.000001161 -0.000001561 19 6 0.000000153 -0.000000450 0.000000048 20 6 -0.000000436 0.000002190 0.000000622 21 6 0.000000337 -0.000001817 0.000003766 22 6 0.000000580 -0.000002610 -0.000001845 23 6 -0.000000266 0.000001024 0.000000225 24 6 0.000000166 -0.000000435 -0.000001408 25 6 -0.000000272 0.000000353 0.000004985 26 6 0.000000357 -0.000001249 -0.000001695 27 6 -0.000000179 0.000001086 -0.000000970 28 6 0.000000143 -0.000000588 -0.000001465 29 6 -0.000000296 0.000001722 -0.000000662 30 6 -0.000000145 0.000000934 -0.000001071 31 6 -0.000000297 0.000001620 -0.000000760 32 1 0.000000322 -0.000001242 -0.000001885 33 1 0.000000187 -0.000001355 0.000001357 34 1 0.000000409 -0.000002308 0.000000949 35 1 -0.000000296 0.000001921 -0.000002289 36 1 -0.000000182 0.000001477 -0.000002594 37 1 -0.000000014 0.000000664 -0.000003808 38 1 -0.000000309 0.000001491 0.000001697 39 1 -0.000000535 0.000002767 0.000000796 40 1 0.000000252 -0.000001371 -0.000000251 41 1 -0.000000672 0.000003330 0.000000865 42 1 0.000000393 -0.000002755 0.000003502 43 1 0.000000762 -0.000003556 -0.000002161 44 1 -0.000000412 0.000001197 0.000005814 45 1 0.000000517 -0.000002392 -0.000002138 46 1 -0.000000293 0.000001656 -0.000000640 47 1 0.000000290 -0.000001189 -0.000001772 48 1 -0.000000542 0.000002884 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005814 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000044 Search for a local minimum. Step number 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= 8.19D-12 DEPred=-1.97D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.25384117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 -0.00001 -0.00001 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.462003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742095 2.564951 2 9 0 -3.544090 -1.096323 1.742064 3 9 0 -7.012070 -1.095454 -1.396295 4 8 0 -0.865237 0.259266 -1.277714 5 7 0 -2.115865 2.041380 0.698012 6 7 0 1.541442 -1.027595 0.241450 7 7 0 -1.825211 2.732960 -0.428556 8 7 0 -3.466553 3.760640 0.715368 9 7 0 8.631465 0.989076 -1.646303 10 6 0 -1.554566 -0.222013 -0.147398 11 6 0 -0.891110 -1.573630 0.259078 12 6 0 -1.418861 0.803646 1.001171 13 6 0 -3.034126 -0.459188 -0.479892 14 6 0 -0.807397 -2.533720 -0.931456 15 6 0 0.474801 -1.398872 0.874051 16 6 0 -3.958745 -0.882452 0.470407 17 6 0 -3.520405 -0.262412 -1.771216 18 6 0 2.647325 -0.984040 1.066486 19 6 0 -5.295154 -1.103964 0.198070 20 6 0 -4.854924 -0.471504 -2.097402 21 6 0 -3.096810 2.668752 1.361339 22 6 0 2.403776 -1.338316 2.362187 23 6 0 -5.719132 -0.888640 -1.101620 24 6 0 3.943461 -0.568811 0.499213 25 6 0 -2.662891 3.751180 -0.373859 26 6 0 5.124079 -0.627868 1.248173 27 6 0 4.002227 -0.102820 -0.818208 28 6 0 6.330478 -0.227827 0.702103 29 6 0 5.204171 0.298859 -1.375154 30 6 0 6.375556 0.238896 -0.615453 31 6 0 7.623708 0.653829 -1.186130 32 1 0 -1.536250 -2.013700 1.023174 33 1 0 -0.361587 1.030396 1.145493 34 1 0 -1.833001 0.414636 1.929554 35 1 0 -0.149583 -2.126535 -1.698762 36 1 0 -1.795152 -2.698589 -1.365888 37 1 0 -0.410388 -3.497913 -0.606881 38 1 0 -1.056867 1.213260 -1.356951 39 1 0 -2.821402 0.056171 -2.533926 40 1 0 -5.975926 -1.431731 0.973059 41 1 0 -5.224430 -0.316785 -3.103691 42 1 0 -3.499176 2.303519 2.295347 43 1 0 3.089949 -1.379102 3.194271 44 1 0 -2.689074 4.508825 -1.144026 45 1 0 5.108136 -0.995788 2.267446 46 1 0 3.089274 -0.059051 -1.398368 47 1 0 7.239640 -0.277969 1.289823 48 1 0 5.240088 0.660237 -2.396363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736610 4.677198 0.000000 4 O 4.623209 4.258278 6.295465 0.000000 5 N 5.099205 3.602090 6.180507 2.939983 0.000000 6 N 2.557090 5.302754 8.709155 3.123455 4.796140 7 N 5.967297 4.725415 6.518956 2.785998 1.353484 8 N 7.173809 4.964897 6.372712 4.795711 2.186438 9 N 9.345743 12.809139 15.783787 9.531832 11.050261 10 C 3.869020 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358857 2.392051 3.842003 12 C 3.690733 2.945403 6.374826 2.407523 1.452483 13 C 5.022094 2.367086 4.131424 2.420077 2.912645 14 C 3.907788 4.086969 6.386129 2.814962 5.029791 15 C 1.746878 4.122678 7.829417 3.029062 4.310207 16 C 5.222986 1.354544 3.585072 3.732190 3.463641 17 C 6.261878 3.610970 3.609189 2.750565 3.657496 18 C 2.535245 6.229176 9.969033 4.402179 5.654815 19 C 6.521434 2.334567 2.343047 4.864206 4.500113 20 C 7.398969 4.104897 2.352476 4.138057 4.650953 21 C 5.973847 3.810616 6.091228 4.213092 1.340094 22 C 1.716313 5.985000 10.141170 5.146610 5.883790 23 C 7.483046 3.586151 1.342123 4.990892 4.980685 24 C 3.981810 7.608308 11.130766 5.192952 6.600610 25 C 7.102596 5.362082 6.591707 4.030134 2.090827 26 C 4.703768 8.694856 12.429720 6.560412 7.735913 27 C 4.972218 8.030501 11.074035 4.902495 6.657896 28 C 6.076778 9.967091 13.534387 7.478987 8.745858 29 C 6.288668 9.391254 12.295572 6.070319 7.804956 30 C 6.760816 10.282999 13.476599 7.271044 8.779429 31 C 8.190626 11.677202 14.741443 8.498603 10.016715 32 H 2.769235 2.321596 6.056535 3.303138 4.109181 33 H 3.306473 3.873907 7.430266 2.592342 2.073601 34 H 3.422981 2.290409 6.337539 3.353696 2.059856 35 H 4.374095 4.941993 6.946102 2.526161 5.194450 36 H 4.778496 3.909656 5.457765 3.101842 5.179754 37 H 3.805955 4.594047 7.069454 3.843605 5.940974 38 H 5.231921 4.596123 6.387187 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333645 3.858013 40 H 6.916768 2.572488 2.607780 5.834775 5.199829 41 H 8.356732 5.187732 2.591753 4.761154 5.447665 42 H 5.871815 3.444860 6.125493 4.887062 2.129259 43 H 2.452042 6.797009 11.099754 6.190831 6.710552 44 H 8.040150 6.362251 7.082364 4.626338 3.132084 45 H 4.433535 8.668745 12.662240 7.058647 7.992103 46 H 4.901233 7.412136 10.154372 3.969136 5.991669 47 H 6.775763 10.824189 14.525658 8.518797 9.656868 48 H 7.110883 9.867820 12.417647 6.219899 8.098936 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944913 2.249154 0.000000 9 N 7.609139 10.670806 12.634124 0.000000 10 C 3.222643 2.980632 4.501287 10.366710 0.000000 11 C 2.493145 4.460056 5.941005 10.043773 1.559572 12 C 3.562866 2.435466 3.608121 10.394833 1.545835 13 C 4.666823 3.413784 4.407106 11.812874 1.534895 14 C 3.026741 5.387650 7.028664 10.100159 2.552841 15 C 1.294508 4.904985 6.494615 8.864854 2.558650 16 C 5.506864 4.293170 4.675528 12.903351 2.568646 17 C 5.500784 3.694412 4.729794 12.216782 2.550086 18 C 1.380420 6.004567 7.746921 6.860200 4.439604 19 C 6.837160 5.211061 5.222619 14.203283 3.858651 20 C 6.833225 4.715167 5.267854 13.572747 3.841500 21 C 6.035770 2.196546 1.321442 12.223733 3.607122 22 C 2.310344 6.499836 7.948090 7.763302 4.817948 23 C 7.385058 5.360189 5.476437 14.483167 4.324182 24 C 2.458987 6.711186 8.584822 5.385874 5.546771 25 C 6.394663 1.319648 1.353654 11.696615 4.131093 26 C 3.742801 7.899317 9.661358 4.826412 6.834956 27 C 2.834351 6.492497 8.547565 4.827817 5.598405 28 C 4.877161 8.749852 10.577801 3.505767 7.930675 29 C 4.217639 7.498874 9.567428 3.506603 6.889065 30 C 5.070201 8.573673 10.537594 2.591244 7.957282 31 C 6.469863 9.704575 11.673126 1.157465 9.278295 32 H 3.325008 4.972103 6.096214 10.932758 2.140262 33 H 2.945190 2.741997 4.156928 9.416518 2.159466 34 H 4.039380 3.306868 3.916438 11.073472 2.190109 35 H 2.798510 5.294889 7.175594 9.317542 2.829825 36 H 4.063079 5.511917 6.989053 11.063085 2.770565 37 H 3.260640 6.391972 7.985930 10.147343 3.500255 38 H 3.785172 1.939525 4.073112 9.695244 1.941837 39 H 5.283150 3.548264 4.969630 11.525031 2.716206 40 H 7.563690 6.044635 5.772700 15.036530 4.718821 41 H 7.581045 5.292634 5.856683 13.993394 4.713443 42 H 6.381429 3.225869 2.149558 12.822512 4.015822 43 H 3.352698 7.361571 8.691928 7.729672 5.837561 44 H 7.104136 2.100441 2.149791 11.865728 4.966005 45 H 4.102070 8.321255 9.927630 5.627696 7.128940 46 H 2.454153 5.734808 7.876344 5.645877 4.812144 47 H 5.842131 9.705156 11.457004 3.487609 8.911049 48 H 4.846320 7.621476 9.751973 3.488862 7.211347 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076673 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151630 3.094455 1.391813 3.823991 4.481736 17 C 3.571355 3.638558 1.393810 3.636543 4.924495 18 C 3.676962 4.442292 5.911484 4.281166 2.220130 19 C 4.429437 4.394269 2.446961 4.843552 5.816899 20 C 4.741255 4.799343 2.435528 4.689844 6.172157 21 C 4.906923 2.534532 3.630161 6.128951 5.435018 22 C 3.915956 4.588346 6.198472 4.752758 2.437039 23 C 5.062658 5.077194 2.789307 5.182701 6.521382 24 C 4.943723 5.557886 7.046799 5.336509 3.586238 25 C 5.647425 3.482280 4.228032 6.576758 6.158362 26 C 6.168895 6.702261 8.340921 6.600413 4.727599 27 C 5.221932 5.789647 7.053490 5.390230 4.121435 28 C 7.359266 7.823403 9.441739 7.676908 5.974099 29 C 6.582506 7.054523 8.321398 6.660279 5.505284 30 C 7.540191 7.980310 9.436514 7.705976 6.302365 31 C 8.919211 9.304557 10.739041 9.017142 7.717823 32 H 1.092570 2.819877 2.630466 2.149936 2.108217 33 H 2.801263 1.090904 3.464563 4.149143 2.583519 34 H 2.762398 1.088455 2.830494 4.234388 3.119110 35 H 2.165342 4.181706 3.547714 1.089622 2.745672 36 H 2.173325 4.243845 2.708314 1.091592 3.443731 37 H 2.164220 4.701730 4.016712 1.092077 2.717111 38 H 3.225799 2.420654 2.734203 3.779305 3.761199 39 H 3.766053 3.875920 2.128357 3.651256 4.959478 40 H 5.136659 5.075879 3.422148 5.617407 6.451571 41 H 5.627214 5.708556 3.420823 5.398480 7.033817 42 H 5.097125 2.872668 3.943447 6.407559 5.614292 43 H 4.949952 5.468404 7.200695 5.791724 3.496113 44 H 6.495970 4.465832 5.024070 7.292690 6.998830 45 H 6.352825 6.887895 8.610007 6.898676 4.855081 46 H 4.569960 5.179316 6.204815 4.639616 3.714092 47 H 8.297606 8.730570 10.426649 8.647387 6.869668 48 H 7.045078 7.476992 8.566714 6.994240 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633687 6.827459 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761348 4.310924 6.813583 4.518772 4.991499 22 C 6.653444 7.303322 1.365162 8.000741 8.563178 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908480 7.807561 1.474510 9.259000 9.174064 25 C 4.884933 4.335535 7.259153 5.552327 5.060303 26 C 9.119618 9.163916 2.508820 10.482834 10.526054 27 C 8.102187 7.584437 2.482817 9.406190 8.956639 28 C 10.312630 10.156692 3.777598 11.669490 11.532988 29 C 9.421286 8.751578 3.760971 10.708818 10.114371 30 C 10.451521 9.975828 4.268981 11.775847 11.350089 31 C 11.800741 11.197012 5.702743 13.111173 12.562366 32 H 2.730157 3.848701 4.308640 3.954464 4.809362 33 H 4.129682 4.489619 3.621844 5.458314 5.741267 34 H 2.886232 4.123279 4.772264 4.158208 5.112107 35 H 4.556616 3.852615 4.095679 5.578577 5.003826 36 H 3.369195 3.012598 5.347123 4.151965 3.854508 37 H 4.537844 4.636415 4.297595 5.499080 5.579848 38 H 4.018974 2.901421 4.941884 5.074515 4.220419 39 H 3.346728 1.082510 6.629630 3.863828 2.145741 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833551 2.163827 8.933092 3.395037 1.083093 42 H 3.700273 4.808471 7.077967 4.385778 5.369828 43 H 7.572990 8.342651 2.208949 8.908584 9.588876 44 H 5.769257 4.883563 7.970890 6.332162 5.513937 45 H 9.243945 9.555121 2.738253 10.607661 10.889873 46 H 7.337908 6.623309 2.669538 8.598785 7.985552 47 H 11.244585 11.186991 4.651642 12.609333 12.561418 48 H 9.757910 8.831100 4.627893 10.992489 10.162652 21 22 23 24 25 21 C 0.000000 22 C 6.878571 0.000000 23 C 5.059425 8.842048 0.000000 24 C 7.796825 2.536422 9.799523 0.000000 25 C 2.090657 7.685052 5.603408 7.941565 0.000000 26 C 8.857964 3.024204 11.097962 1.399388 9.079865 27 C 7.926435 3.767812 9.757185 1.398642 7.711975 28 C 9.884256 4.405457 12.201770 2.419770 9.892971 29 C 9.055997 4.948765 10.991066 2.419813 8.649380 30 C 9.976854 5.208548 12.156857 2.794630 9.699898 31 C 11.201742 6.618677 13.431967 4.228410 10.773462 32 H 4.947228 4.215792 4.824626 5.691174 6.037787 33 H 3.195660 3.839060 6.118456 4.637734 3.873899 34 H 2.645963 4.605463 5.097898 6.031629 4.138473 35 H 6.406648 4.861300 5.736623 4.900062 6.528370 36 H 6.159581 5.777532 4.329363 6.398924 6.583055 37 H 7.008460 4.625877 5.935978 5.362749 7.594565 38 H 3.697151 5.684943 5.120537 5.623558 3.160193 39 H 4.698353 7.295136 3.367642 7.440021 4.283002 40 H 5.025339 8.494576 2.159903 9.968119 6.297059 41 H 5.777256 9.439749 2.140102 9.853662 5.528273 42 H 1.080585 6.936301 5.163087 8.177360 3.149565 43 H 7.617135 1.079287 9.813009 2.940815 8.493910 44 H 3.135119 8.509977 6.189966 8.513116 1.080679 45 H 9.031668 2.727611 11.339833 2.159959 9.481511 46 H 7.302365 4.030906 8.852361 2.142500 6.975305 47 H 10.748511 5.065559 13.191729 3.402125 10.819519 48 H 9.362602 5.889200 11.143603 3.402376 8.723619 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518855 8.387846 33 H 5.731746 4.917639 6.823742 6.153574 7.008316 34 H 7.067676 6.470536 8.280204 7.775364 8.595833 35 H 6.224302 4.701949 7.166620 5.886420 7.024690 36 H 7.680947 6.375545 8.741116 7.614151 8.715069 37 H 6.504514 5.571578 7.605667 6.821217 7.746796 38 H 6.955610 5.255164 7.803160 6.327484 7.532603 39 H 8.826259 7.037818 9.711305 8.112427 9.396700 40 H 11.132475 10.224392 12.368120 11.554377 12.564771 41 H 11.230633 9.507913 12.165849 10.588795 11.876859 42 H 9.167885 8.470876 10.274640 9.656060 10.499798 43 H 2.913646 4.308263 4.247042 5.307084 5.284612 44 H 9.651610 8.133077 10.353569 8.948774 10.033902 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327257 3.265168 0.000000 34 H 9.959620 2.608908 1.777350 0.000000 35 H 8.271473 3.056879 4.254521 4.738789 0.000000 36 H 9.999297 2.498744 4.718843 4.533602 1.773681 37 H 9.061964 2.475385 4.855799 4.874973 1.772258 38 H 8.700260 4.038326 2.603667 3.470058 3.477676 39 H 10.548653 4.311491 4.531879 4.585640 3.549694 40 H 13.927013 4.477938 6.132912 4.635492 6.447298 41 H 13.026656 5.789059 6.596794 6.113127 5.568042 42 H 11.771181 4.910182 3.575957 2.545157 6.840911 43 H 6.623873 5.149572 4.681482 5.390031 5.915657 44 H 11.009825 6.969153 4.770593 5.190582 7.126342 45 H 4.580013 6.836096 5.939871 7.091040 6.682290 46 H 4.595033 5.574943 4.423411 5.960556 3.854209 47 H 2.673218 8.949867 7.714357 9.121501 8.182265 48 H 2.673265 8.047480 6.637810 8.294725 6.107480 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814114 0.000000 39 H 3.163260 4.707230 2.416135 0.000000 40 H 4.955248 6.143333 6.051617 4.946092 0.000000 41 H 4.522488 6.287180 4.770819 2.497653 4.292755 42 H 6.428797 7.184716 4.526900 5.369528 4.672775 43 H 6.811777 5.584843 6.680572 8.355616 9.334165 44 H 7.266026 8.341989 3.683773 4.666418 7.111655 45 H 7.984737 6.706451 7.484878 9.329382 11.167897 46 H 5.552102 4.969895 4.337162 6.019872 9.470257 47 H 9.723151 8.514016 8.835225 10.768347 13.269616 48 H 7.863727 7.240190 6.406079 8.085261 11.896567 41 42 43 44 45 41 H 0.000000 42 H 6.244366 0.000000 43 H 10.484356 7.601731 0.000000 44 H 5.792652 4.165204 9.321244 0.000000 45 H 11.664993 9.218027 2.253667 10.135846 0.000000 46 H 8.490714 7.914098 4.778584 7.370175 4.288528 47 H 13.215805 11.090416 4.696739 11.287887 2.452412 48 H 10.533804 10.054216 6.327495 8.902336 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990924531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2358 2251. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000449 -0.000002903 -0.000002254 2 9 0.000000410 -0.000002091 -0.000000512 3 9 -0.000000144 0.000001312 0.000000428 4 8 -0.000000228 0.000001351 0.000000433 5 7 -0.000000183 -0.000001074 0.000003166 6 7 0.000000424 -0.000000231 -0.000001375 7 7 0.000000291 0.000000579 0.000003071 8 7 0.000000245 -0.000001305 0.000005026 9 7 -0.000000386 0.000002187 -0.000000704 10 6 0.000000112 0.000000237 0.000000175 11 6 0.000000123 -0.000000453 -0.000001356 12 6 0.000000182 -0.000001163 0.000001248 13 6 -0.000000181 0.000000470 -0.000000091 14 6 -0.000000055 0.000000826 -0.000002850 15 6 0.000000300 -0.000001026 -0.000001236 16 6 -0.000000161 -0.000000878 0.000000399 17 6 -0.000000481 0.000001900 0.000000458 18 6 -0.000000285 -0.000001184 -0.000001898 19 6 0.000000402 -0.000000420 0.000000205 20 6 -0.000000527 0.000002145 0.000000745 21 6 0.000000032 -0.000001557 0.000004049 22 6 0.000000752 -0.000002634 -0.000001722 23 6 -0.000000297 0.000001100 -0.000000103 24 6 0.000000294 -0.000000403 -0.000001341 25 6 -0.000000586 0.000000405 0.000005306 26 6 0.000000515 -0.000001245 -0.000001668 27 6 -0.000000208 0.000001189 -0.000001217 28 6 0.000000033 -0.000000716 -0.000001242 29 6 -0.000000347 0.000001708 -0.000000551 30 6 -0.000000138 0.000000997 -0.000001313 31 6 -0.000000358 0.000001597 -0.000000614 32 1 0.000000339 -0.000001205 -0.000001866 33 1 0.000000217 -0.000001317 0.000001364 34 1 0.000000342 -0.000002377 0.000000962 35 1 -0.000000308 0.000001964 -0.000002246 36 1 -0.000000164 0.000001496 -0.000002574 37 1 -0.000000065 0.000000699 -0.000003766 38 1 -0.000000286 0.000001566 0.000001772 39 1 -0.000000470 0.000002744 0.000000864 40 1 0.000000219 -0.000001381 -0.000000257 41 1 -0.000000701 0.000003317 0.000000860 42 1 0.000000383 -0.000002711 0.000003446 43 1 0.000000810 -0.000003563 -0.000002171 44 1 -0.000000342 0.000001103 0.000005798 45 1 0.000000506 -0.000002443 -0.000002176 46 1 -0.000000252 0.000001687 -0.000000565 47 1 0.000000331 -0.000001234 -0.000001784 48 1 -0.000000560 0.000002937 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005798 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000086 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= -8.19D-12 DEPred=-2.46D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.12978271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81384 0.00000 0.00000 0.00001 0.00001 -2.81383 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73248 D7 1.38824 0.00000 0.00000 0.00001 0.00001 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97964 -0.00000 0.00000 -0.00001 -0.00001 -0.97965 D11 1.10999 -0.00000 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0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.400192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742089 2.564960 2 9 0 -3.544092 -1.096309 1.742069 3 9 0 -7.012067 -1.095457 -1.396296 4 8 0 -0.865233 0.259260 -1.277713 5 7 0 -2.115867 2.041383 0.698003 6 7 0 1.541442 -1.027594 0.241456 7 7 0 -1.825203 2.732962 -0.428563 8 7 0 -3.466565 3.760634 0.715341 9 7 0 8.631460 0.989085 -1.646306 10 6 0 -1.554564 -0.222013 -0.147396 11 6 0 -0.891110 -1.573628 0.259089 12 6 0 -1.418862 0.803651 1.001170 13 6 0 -3.034124 -0.459189 -0.479891 14 6 0 -0.807398 -2.533726 -0.931440 15 6 0 0.474803 -1.398869 0.874061 16 6 0 -3.958745 -0.882446 0.470410 17 6 0 -3.520401 -0.262421 -1.771217 18 6 0 2.647327 -0.984039 1.066490 19 6 0 -5.295154 -1.103959 0.198072 20 6 0 -4.854920 -0.471513 -2.097403 21 6 0 -3.096822 2.668750 1.361319 22 6 0 2.403781 -1.338314 2.362191 23 6 0 -5.719130 -0.888642 -1.101620 24 6 0 3.943461 -0.568811 0.499214 25 6 0 -2.662890 3.751176 -0.373877 26 6 0 5.124089 -0.627919 1.248155 27 6 0 4.002217 -0.102769 -0.818190 28 6 0 6.330487 -0.227876 0.702084 29 6 0 5.204160 0.298913 -1.375137 30 6 0 6.375554 0.238900 -0.615453 31 6 0 7.623704 0.653835 -1.186131 32 1 0 -1.536250 -2.013693 1.023188 33 1 0 -0.361588 1.030403 1.145493 34 1 0 -1.833003 0.414643 1.929553 35 1 0 -0.149581 -2.126548 -1.698746 36 1 0 -1.795152 -2.698595 -1.365872 37 1 0 -0.410393 -3.497919 -0.606858 38 1 0 -1.056858 1.213255 -1.356952 39 1 0 -2.821396 0.056158 -2.533927 40 1 0 -5.975928 -1.431720 0.973061 41 1 0 -5.224424 -0.316799 -3.103694 42 1 0 -3.499197 2.303517 2.295323 43 1 0 3.089956 -1.379096 3.194274 44 1 0 -2.689069 4.508819 -1.144046 45 1 0 5.108153 -0.995884 2.267411 46 1 0 3.089256 -0.058961 -1.398335 47 1 0 7.239657 -0.278058 1.289789 48 1 0 5.240069 0.660332 -2.396331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623211 4.258279 6.295466 0.000000 5 N 5.099212 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302755 8.709153 3.123451 4.796140 7 N 5.967301 4.725414 6.518961 2.786000 1.353484 8 N 7.173819 4.964884 6.372693 4.795707 2.186438 9 N 9.345742 12.809138 15.783781 9.531824 11.050255 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690739 2.945400 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907785 4.086968 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029062 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229179 9.969032 4.402176 5.654818 19 C 6.521440 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973857 3.810603 6.091209 4.213089 1.340094 22 C 1.716314 5.985007 10.141173 5.146610 5.883799 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608311 11.130764 5.192948 6.600612 25 C 7.102602 5.362076 6.591702 4.030133 2.090827 26 C 4.703768 8.694866 12.429722 6.560417 7.735941 27 C 4.972217 8.030493 11.074027 4.902478 6.657865 28 C 6.076777 9.967099 13.534387 7.478989 8.745881 29 C 6.288667 9.391247 12.295564 6.070304 7.804928 30 C 6.760815 10.282999 13.476595 7.271038 8.779427 31 C 8.190625 11.677202 14.741438 8.498596 10.016711 32 H 2.769235 2.321597 6.056536 3.303139 4.109178 33 H 3.306479 3.873905 7.430265 2.592343 2.073600 34 H 3.422989 2.290404 6.337537 3.353696 2.059856 35 H 4.374090 4.941994 6.946102 2.526164 5.194452 36 H 4.778495 3.909656 5.457763 3.101843 5.179752 37 H 3.805950 4.594045 7.069451 3.843607 5.940973 38 H 5.231920 4.596124 6.387192 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333645 3.858013 40 H 6.916776 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871830 3.444841 6.125466 4.887059 2.129260 43 H 2.452044 6.797018 11.099759 6.190831 6.710561 44 H 8.040154 6.362247 7.082362 4.626337 3.132084 45 H 4.433534 8.668761 12.662243 7.058656 7.992152 46 H 4.901231 7.412121 10.154361 3.969105 5.991609 47 H 6.775762 10.824202 14.525661 8.518804 9.656906 48 H 7.110882 9.867807 12.417636 6.219877 8.098888 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944913 2.249154 0.000000 9 N 7.609139 10.670792 12.634123 0.000000 10 C 3.222641 2.980634 4.501282 10.366705 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562866 2.435465 3.608121 10.394829 1.545835 13 C 4.666822 3.413788 4.407095 11.812869 1.534895 14 C 3.026742 5.387654 7.028657 10.100162 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293173 4.675513 12.903348 2.568647 17 C 5.500781 3.694419 4.729781 12.216775 2.550087 18 C 1.380420 6.004565 7.746928 6.860199 4.439604 19 C 6.837160 5.211064 5.222601 14.203279 3.858652 20 C 6.833222 4.715174 5.267838 13.572740 3.841501 21 C 6.035772 2.196547 1.321441 12.223735 3.607117 22 C 2.310345 6.499839 7.948103 7.763300 4.817951 23 C 7.385057 5.360194 5.476418 14.483161 4.324182 24 C 2.458987 6.711182 8.584829 5.385873 5.546769 25 C 6.394661 1.319648 1.353654 11.696605 4.131091 26 C 3.742799 7.899339 9.661398 4.826413 6.834963 27 C 2.834354 6.492457 8.547531 4.827817 5.598392 28 C 4.877159 8.749869 10.577836 3.505768 7.930679 29 C 4.217641 7.498836 9.567396 3.506602 6.889053 30 C 5.070201 8.573662 10.537595 2.591244 7.957278 31 C 6.469863 9.704562 11.673126 1.157465 9.278291 32 H 3.325009 4.972103 6.096207 10.932758 2.140261 33 H 2.945192 2.741993 4.156930 9.416516 2.159467 34 H 4.039380 3.306868 3.916438 11.073470 2.190109 35 H 2.798507 5.294894 7.175590 9.317543 2.829826 36 H 4.063079 5.511920 6.989041 11.063085 2.770564 37 H 3.260644 6.391975 7.985924 10.147352 3.500255 38 H 3.785165 1.939528 4.073109 9.695229 1.941837 39 H 5.283145 3.548272 4.969620 11.525022 2.716206 40 H 7.563690 6.044638 5.772682 15.036528 4.718822 41 H 7.581042 5.292643 5.856667 13.993385 4.713444 42 H 6.381435 3.225870 2.149558 12.822519 4.015816 43 H 3.352698 7.361573 8.691944 7.729668 5.837565 44 H 7.104133 2.100440 2.149791 11.865714 4.966003 45 H 4.102064 8.321298 9.927697 5.627697 7.128953 46 H 2.454158 5.734736 7.876276 5.645876 4.812120 47 H 5.842128 9.705188 11.457059 3.487609 8.911058 48 H 4.846324 7.621415 9.751914 3.488861 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442296 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816900 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630149 6.128945 5.435020 22 C 3.915956 4.588354 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521384 24 C 4.943722 5.557888 7.046798 5.336508 3.586237 25 C 5.647424 3.482279 4.228028 6.576757 6.158362 26 C 6.168892 6.702283 8.340926 6.600399 4.727597 27 C 5.221934 5.789625 7.053479 5.390248 4.121436 28 C 7.359263 7.823420 9.441743 7.676897 5.974097 29 C 6.582508 7.054502 8.321388 6.660295 5.505286 30 C 7.540191 7.980309 9.436511 7.705978 6.302365 31 C 8.919210 9.304554 10.739036 9.017145 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119111 35 H 2.165341 4.181708 3.547715 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761195 39 H 3.766052 3.875920 2.128356 3.651254 4.959477 40 H 5.136660 5.075877 3.422148 5.617406 6.451574 41 H 5.627215 5.708557 3.420823 5.398479 7.033818 42 H 5.097119 2.872669 3.943431 6.407551 5.614296 43 H 4.949953 5.468412 7.200699 5.791722 3.496113 44 H 6.495969 4.465831 5.024068 7.292690 6.998829 45 H 6.352818 6.887933 8.610017 6.898648 4.855076 46 H 4.569965 5.179271 6.204797 4.639651 3.714095 47 H 8.297603 8.730598 10.426656 8.647369 6.869666 48 H 7.045082 7.476958 8.566699 6.994267 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827457 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310912 6.813592 4.518754 4.991484 22 C 6.653450 7.303324 1.365162 8.000746 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908481 7.807558 1.474510 9.259000 9.174061 25 C 4.884928 4.335532 7.259155 5.552321 5.060300 26 C 9.119624 9.163918 2.508819 10.482839 10.526055 27 C 8.102179 7.584426 2.482817 9.406182 8.956630 28 C 10.312635 10.156692 3.777598 11.669493 11.532988 29 C 9.421278 8.751567 3.760971 10.708810 10.114361 30 C 10.451519 9.975822 4.268980 11.775844 11.350084 31 C 11.800739 11.197005 5.702742 13.111169 12.562360 32 H 2.730159 3.848702 4.308639 3.954465 4.809364 33 H 4.129681 4.489619 3.621849 5.458312 5.741267 34 H 2.886229 4.123278 4.772268 4.158204 5.112106 35 H 4.556617 3.852616 4.095674 5.578577 5.003826 36 H 3.369194 3.012596 5.347121 4.151963 3.854505 37 H 4.537842 4.636413 4.297595 5.499077 5.579846 38 H 4.018976 2.901427 4.941877 5.074518 4.220425 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700251 4.808455 7.077981 4.385752 5.369806 43 H 7.572997 8.342654 2.208949 8.908591 9.588879 44 H 5.769254 4.883562 7.970890 6.332158 5.513937 45 H 9.243956 9.555126 2.738251 10.607669 10.889876 46 H 7.337892 6.623292 2.669538 8.598771 7.985538 47 H 11.244594 11.186995 4.651642 12.609340 12.561420 48 H 9.757897 8.831085 4.627893 10.992477 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059407 8.842051 0.000000 24 C 7.796834 2.536422 9.799522 0.000000 25 C 2.090658 7.685060 5.603403 7.941565 0.000000 26 C 8.858003 3.024205 11.097964 1.399388 9.079896 27 C 7.926407 3.767810 9.757177 1.398642 7.711936 28 C 9.884290 4.405457 12.201771 2.419770 9.892997 29 C 9.055971 4.948763 10.991058 2.419813 8.649342 30 C 9.976859 5.208546 12.156853 2.794630 9.699892 31 C 11.201744 6.618674 13.431962 4.228409 10.773454 32 H 4.947221 4.215793 4.824628 5.691174 6.037783 33 H 3.195664 3.839068 6.118456 4.637738 3.873898 34 H 2.645964 4.605472 5.097895 6.031633 4.138473 35 H 6.406645 4.861294 5.736623 4.900058 6.528372 36 H 6.159570 5.777531 4.329360 6.398922 6.583052 37 H 7.008454 4.625875 5.935975 5.362752 7.594564 38 H 3.697150 5.684941 5.120542 5.623549 3.160193 39 H 4.698344 7.295135 3.367642 7.440015 4.283001 40 H 5.025321 8.494582 2.159903 9.968120 6.297053 41 H 5.777242 9.439751 2.140102 9.853658 5.528271 42 H 1.080585 6.936321 5.163062 8.177373 3.149565 43 H 7.617152 1.079287 9.813014 2.940813 8.493918 44 H 3.135119 8.509982 6.189964 8.513113 1.080679 45 H 9.031731 2.727613 11.339838 2.159958 9.481566 46 H 7.302305 4.030903 8.852348 2.142500 6.975231 47 H 10.748563 5.065559 13.191733 3.402125 10.819564 48 H 9.362554 5.889197 11.143591 3.402376 8.723554 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518858 8.387846 33 H 5.731773 4.917613 6.823764 6.153552 7.008316 34 H 7.067699 6.470517 8.280222 7.775347 8.595833 35 H 6.224284 4.701966 7.166605 5.886436 7.024689 36 H 7.680933 6.375559 8.741104 7.614165 8.715070 37 H 6.504495 5.571609 7.605654 6.821245 7.746803 38 H 6.955616 5.255132 7.803163 6.327455 7.532591 39 H 8.826258 7.037805 9.711303 8.112414 9.396692 40 H 11.132482 10.224386 12.368125 11.554371 12.564770 41 H 11.230632 9.507904 12.165847 10.588785 11.876853 42 H 9.167930 8.470855 10.274680 9.656041 10.499808 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651639 8.133033 10.353592 8.948730 10.033893 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327255 3.265166 0.000000 34 H 9.959619 2.608903 1.777350 0.000000 35 H 8.271474 3.056879 4.254524 4.738788 0.000000 36 H 9.999298 2.498746 4.718843 4.533598 1.773681 37 H 9.061972 2.475384 4.855801 4.874970 1.772259 38 H 8.700246 4.038326 2.603663 3.470057 3.477680 39 H 10.548644 4.311491 4.531880 4.585639 3.549694 40 H 13.927012 4.477940 6.132911 4.635489 6.447298 41 H 13.026649 5.789061 6.596795 6.113126 5.568043 42 H 11.771190 4.910173 3.575964 2.545159 6.840906 43 H 6.623869 5.149573 4.681490 5.390041 5.915651 44 H 11.009813 6.969151 4.770591 5.190582 7.126344 45 H 4.580014 6.836089 5.939917 7.091078 6.682258 46 H 4.595033 5.574949 4.423359 5.960518 3.854248 47 H 2.673218 8.949863 7.714391 9.121529 8.182243 48 H 2.673265 8.047485 6.637773 8.294696 6.107508 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163256 4.707228 2.416142 0.000000 40 H 4.955247 6.143330 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428783 7.184707 4.526898 5.369515 4.672748 43 H 6.811776 5.584841 6.680569 8.355616 9.334174 44 H 7.266024 8.341989 3.683773 4.666419 7.111652 45 H 7.984710 6.706411 7.484895 9.329383 11.167907 46 H 5.552131 4.969950 4.337108 6.019853 9.470246 47 H 9.723133 8.513991 8.835237 10.768347 13.269625 48 H 7.863750 7.240233 6.406037 8.085244 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484359 7.601755 0.000000 44 H 5.792653 4.165204 9.321250 0.000000 45 H 11.664994 9.218096 2.253674 10.135900 0.000000 46 H 8.490701 7.914046 4.778579 7.370097 4.288527 47 H 13.215805 11.090474 4.696740 11.287929 2.452413 48 H 10.533791 10.054175 6.327489 8.902263 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993962973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000710 -0.000003002 -0.000002060 2 9 0.000000436 -0.000002176 -0.000000243 3 9 -0.000000220 0.000001314 0.000000374 4 8 -0.000000319 0.000001356 0.000000621 5 7 -0.000000008 -0.000000933 0.000003064 6 7 0.000000200 -0.000000233 -0.000001495 7 7 -0.000000127 0.000000516 0.000003333 8 7 0.000000131 -0.000001142 0.000005240 9 7 -0.000000360 0.000002194 -0.000000643 10 6 -0.000000052 0.000000022 0.000000092 11 6 0.000000039 -0.000000331 -0.000001590 12 6 0.000000263 -0.000001370 0.000001314 13 6 -0.000000007 0.000000446 0.000000219 14 6 -0.000000100 0.000001015 -0.000002639 15 6 0.000000121 -0.000000960 -0.000001529 16 6 0.000000059 -0.000000691 -0.000000222 17 6 -0.000000335 0.000001872 0.000000616 18 6 0.000000296 -0.000001187 -0.000001555 19 6 0.000000054 -0.000000453 -0.000000035 20 6 -0.000000472 0.000002182 0.000000626 21 6 -0.000000005 -0.000001455 0.000003819 22 6 0.000000555 -0.000002568 -0.000001902 23 6 -0.000000214 0.000001008 0.000000350 24 6 0.000000194 -0.000000453 -0.000001344 25 6 -0.000000263 0.000000282 0.000005053 26 6 0.000000201 -0.000001263 -0.000001736 27 6 -0.000000210 0.000001029 -0.000000825 28 6 0.000000151 -0.000000562 -0.000001537 29 6 -0.000000205 0.000001747 -0.000000690 30 6 -0.000000084 0.000000953 -0.000001069 31 6 -0.000000382 0.000001588 -0.000000754 32 1 0.000000308 -0.000001266 -0.000001852 33 1 0.000000256 -0.000001312 0.000001372 34 1 0.000000386 -0.000002300 0.000001003 35 1 -0.000000293 0.000001914 -0.000002287 36 1 -0.000000171 0.000001478 -0.000002584 37 1 0.000000003 0.000000656 -0.000003807 38 1 -0.000000336 0.000001537 0.000001711 39 1 -0.000000541 0.000002775 0.000000772 40 1 0.000000272 -0.000001363 -0.000000260 41 1 -0.000000660 0.000003332 0.000000859 42 1 0.000000451 -0.000002784 0.000003442 43 1 0.000000709 -0.000003552 -0.000002191 44 1 -0.000000404 0.000001170 0.000005837 45 1 0.000000532 -0.000002381 -0.000002149 46 1 -0.000000317 0.000001659 -0.000000666 47 1 0.000000302 -0.000001189 -0.000001761 48 1 -0.000000545 0.000002880 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005837 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000056 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.32D-11 DEPred=-1.40D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.81501618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 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 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.011732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748002 -1.742092 2.564947 2 9 0 -3.544089 -1.096327 1.742062 3 9 0 -7.012070 -1.095452 -1.396297 4 8 0 -0.865238 0.259273 -1.277714 5 7 0 -2.115869 2.041379 0.698019 6 7 0 1.541444 -1.027595 0.241446 7 7 0 -1.825217 2.732963 -0.428547 8 7 0 -3.466560 3.760636 0.715384 9 7 0 8.631471 0.989062 -1.646304 10 6 0 -1.554566 -0.222011 -0.147400 11 6 0 -0.891109 -1.573628 0.259072 12 6 0 -1.418862 0.803645 1.001174 13 6 0 -3.034126 -0.459186 -0.479893 14 6 0 -0.807395 -2.533714 -0.931465 15 6 0 0.474802 -1.398871 0.874047 16 6 0 -3.958745 -0.882453 0.470405 17 6 0 -3.520406 -0.262407 -1.771217 18 6 0 2.647326 -0.984039 1.066484 19 6 0 -5.295154 -1.103966 0.198068 20 6 0 -4.854925 -0.471498 -2.097402 21 6 0 -3.096814 2.668747 1.361351 22 6 0 2.403775 -1.338313 2.362185 23 6 0 -5.719133 -0.888638 -1.101621 24 6 0 3.943462 -0.568812 0.499212 25 6 0 -2.662899 3.751181 -0.373844 26 6 0 5.124074 -0.627838 1.248184 27 6 0 4.002236 -0.102853 -0.818220 28 6 0 6.330475 -0.227801 0.702113 29 6 0 5.204181 0.298822 -1.375167 30 6 0 6.375560 0.238889 -0.615454 31 6 0 7.623713 0.653818 -1.186131 32 1 0 -1.536248 -2.013702 1.023167 33 1 0 -0.361588 1.030396 1.145495 34 1 0 -1.833000 0.414630 1.929556 35 1 0 -0.149581 -2.126526 -1.698769 36 1 0 -1.795149 -2.698583 -1.365898 37 1 0 -0.410385 -3.497908 -0.606894 38 1 0 -1.056871 1.213267 -1.356948 39 1 0 -2.821404 0.056180 -2.533926 40 1 0 -5.975926 -1.431735 0.973056 41 1 0 -5.224431 -0.316777 -3.103691 42 1 0 -3.499177 2.303509 2.295358 43 1 0 3.089946 -1.379100 3.194270 44 1 0 -2.689085 4.508829 -1.144008 45 1 0 5.108126 -0.995731 2.267466 46 1 0 3.089287 -0.059106 -1.398389 47 1 0 7.239633 -0.277919 1.289843 48 1 0 5.240104 0.660175 -2.396384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417715 0.000000 3 F 8.736608 4.677198 0.000000 4 O 4.623208 4.258278 6.295465 0.000000 5 N 5.099199 3.602088 6.180506 2.939983 0.000000 6 N 2.557090 5.302755 8.709156 3.123459 4.796144 7 N 5.967293 4.725413 6.518953 2.785999 1.353484 8 N 7.173802 4.964894 6.372710 4.795712 2.186438 9 N 9.345743 12.809143 15.783792 9.531838 11.050273 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842003 12 C 3.690727 2.945403 6.374826 2.407523 1.452483 13 C 5.022091 2.367086 4.131424 2.420077 2.912644 14 C 3.907791 4.086970 6.386131 2.814962 5.029792 15 C 1.746879 4.122678 7.829417 3.029063 4.310207 16 C 5.222983 1.354545 3.585072 3.732190 3.463639 17 C 6.261876 3.610971 3.609189 2.750565 3.657497 18 C 2.535245 6.229176 9.969034 4.402181 5.654816 19 C 6.521431 2.334567 2.343047 4.864206 4.500111 20 C 7.398966 4.104897 2.352476 4.138057 4.650953 21 C 5.973839 3.810614 6.091227 4.213093 1.340094 22 C 1.716313 5.984997 10.141168 5.146609 5.883787 23 C 7.483044 3.586151 1.342122 4.990891 4.980684 24 C 3.981810 7.608309 11.130768 5.192956 6.600615 25 C 7.102591 5.362079 6.591704 4.030135 2.090827 26 C 4.703768 8.694852 12.429720 6.560411 7.735902 27 C 4.972219 8.030508 11.074040 4.902507 6.657922 28 C 6.076778 9.967088 13.534388 7.478987 8.745852 29 C 6.288669 9.391261 12.295578 6.070331 7.804982 30 C 6.760817 10.283001 13.476603 7.271050 8.779439 31 C 8.190627 11.677205 14.741447 8.498609 10.016726 32 H 2.769235 2.321597 6.056535 3.303138 4.109181 33 H 3.306468 3.873907 7.430265 2.592341 2.073601 34 H 3.422973 2.290409 6.337540 3.353696 2.059856 35 H 4.374097 4.941995 6.946104 2.526161 5.194451 36 H 4.778498 3.909658 5.457767 3.101841 5.179755 37 H 3.805959 4.594048 7.069455 3.843605 5.940974 38 H 5.231919 4.596123 6.387185 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858014 40 H 6.916766 2.572488 2.607780 5.834775 5.199827 41 H 8.356731 5.187732 2.591753 4.761154 5.447665 42 H 5.871806 3.444858 6.125493 4.887062 2.129259 43 H 2.452042 6.797006 11.099751 6.190831 6.710548 44 H 8.040145 6.362249 7.082360 4.626340 3.132084 45 H 4.433535 8.668737 12.662238 7.058641 7.992078 46 H 4.901234 7.412148 10.154380 3.969156 5.991712 47 H 6.775762 10.824183 14.525658 8.518794 9.656853 48 H 7.110884 9.867830 12.417655 6.219915 8.098975 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670823 12.634142 0.000000 10 C 3.222645 2.980632 4.501288 10.366714 0.000000 11 C 2.493145 4.460057 5.941005 10.043773 1.559572 12 C 3.562869 2.435466 3.608121 10.394841 1.545835 13 C 4.666825 3.413783 4.407106 11.812878 1.534895 14 C 3.026740 5.387651 7.028664 10.100155 2.552841 15 C 1.294508 4.904987 6.494615 8.864854 2.558650 16 C 5.506865 4.293168 4.675526 12.903355 2.568646 17 C 5.500786 3.694411 4.729795 12.216787 2.550086 18 C 1.380420 6.004570 7.746922 6.860200 4.439605 19 C 6.837162 5.211059 5.222616 14.203287 3.858651 20 C 6.833227 4.715165 5.267854 13.572752 3.841500 21 C 6.035773 2.196546 1.321441 12.223747 3.607123 22 C 2.310344 6.499835 7.948085 7.763302 4.817946 23 C 7.385060 5.360187 5.476435 14.483172 4.324181 24 C 2.458987 6.711194 8.584828 5.385874 5.546773 25 C 6.394668 1.319648 1.353654 11.696634 4.131094 26 C 3.742802 7.899308 9.661345 4.826412 6.834953 27 C 2.834350 6.492527 8.547596 4.827817 5.598415 28 C 4.877162 8.749848 10.577793 3.505767 7.930673 29 C 4.217638 7.498905 9.567461 3.506603 6.889074 30 C 5.070201 8.573686 10.537607 2.591244 7.957286 31 C 6.469863 9.704590 11.673141 1.157465 9.278300 32 H 3.325008 4.972103 6.096213 10.932757 2.140262 33 H 2.945193 2.741998 4.156928 9.416526 2.159467 34 H 4.039380 3.306868 3.916438 11.073477 2.190110 35 H 2.798509 5.294890 7.175595 9.317539 2.829825 36 H 4.063079 5.511917 6.989053 11.063081 2.770565 37 H 3.260638 6.391973 7.985930 10.147337 3.500255 38 H 3.785177 1.939526 4.073113 9.695255 1.941837 39 H 5.283152 3.548265 4.969632 11.525038 2.716206 40 H 7.563691 6.044633 5.772697 15.036534 4.718821 41 H 7.581047 5.292633 5.856683 13.993399 4.713443 42 H 6.381431 3.225869 2.149558 12.822523 4.015822 43 H 3.352698 7.361569 8.691923 7.729673 5.837560 44 H 7.104143 2.100440 2.149790 11.865751 4.966005 45 H 4.102072 8.321232 9.927599 5.627695 7.128933 46 H 2.454150 5.734859 7.876395 5.645876 4.812160 47 H 5.842132 9.705142 11.456984 3.487609 8.911045 48 H 4.846319 7.621522 9.752023 3.488862 7.211361 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823992 4.481736 17 C 3.571355 3.638558 1.393810 3.636544 4.924496 18 C 3.676962 4.442292 5.911485 4.281167 2.220130 19 C 4.429438 4.394269 2.446961 4.843554 5.816899 20 C 4.741255 4.799343 2.435528 4.689845 6.172157 21 C 4.906923 2.534533 3.630161 6.128951 5.435018 22 C 3.915956 4.588342 6.198470 4.752759 2.437038 23 C 5.062659 5.077194 2.789307 5.182702 6.521383 24 C 4.943723 5.557888 7.046801 5.336508 3.586238 25 C 5.647426 3.482280 4.228031 6.576758 6.158363 26 C 6.168897 6.702251 8.340919 6.600421 4.727600 27 C 5.221931 5.789666 7.053498 5.390218 4.121434 28 C 7.359267 7.823397 9.441739 7.676913 5.974100 29 C 6.582505 7.054541 8.321406 6.660269 5.505284 30 C 7.540192 7.980316 9.436518 7.705974 6.302365 31 C 8.919211 9.304564 10.739045 9.017139 7.717823 32 H 1.092570 2.819877 2.630466 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149143 2.583520 34 H 2.762398 1.088455 2.830495 4.234388 3.119108 35 H 2.165342 4.181706 3.547715 1.089622 2.745673 36 H 2.173325 4.243845 2.708315 1.091592 3.443731 37 H 2.164219 4.701729 4.016713 1.092077 2.717112 38 H 3.225800 2.420654 2.734202 3.779305 3.761200 39 H 3.766053 3.875920 2.128357 3.651255 4.959478 40 H 5.136659 5.075878 3.422148 5.617408 6.451571 41 H 5.627214 5.708556 3.420823 5.398480 7.033817 42 H 5.097124 2.872668 3.943447 6.407559 5.614291 43 H 4.949952 5.468399 7.200693 5.791726 3.496113 44 H 6.495971 4.465833 5.024069 7.292691 6.998832 45 H 6.352829 6.887875 8.610002 6.898691 4.855083 46 H 4.569957 5.179348 6.204828 4.639594 3.714090 47 H 8.297608 8.730558 10.426646 8.647396 6.869669 48 H 7.045076 7.477018 8.566725 6.994223 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633687 6.827460 0.000000 19 C 1.381747 2.781373 7.990714 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761347 4.310925 6.813584 4.518770 4.991499 22 C 6.653442 7.303321 1.365162 8.000739 8.563177 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908481 7.807564 1.474510 9.259002 9.174066 25 C 4.884930 4.335534 7.259155 5.552324 5.060302 26 C 9.119615 9.163916 2.508820 10.482832 10.526054 27 C 8.102194 7.584445 2.482817 9.406196 8.956646 28 C 10.312629 10.156693 3.777598 11.669489 11.532990 29 C 9.421293 8.751586 3.760971 10.708825 10.114378 30 C 10.451524 9.975832 4.268981 11.775850 11.350093 31 C 11.800745 11.197017 5.702743 13.111176 12.562371 32 H 2.730158 3.848701 4.308639 3.954464 4.809361 33 H 4.129682 4.489619 3.621844 5.458314 5.741267 34 H 2.886233 4.123280 4.772262 4.158208 5.112108 35 H 4.556618 3.852616 4.095680 5.578579 5.003827 36 H 3.369197 3.012598 5.347123 4.151967 3.854508 37 H 4.537845 4.636415 4.297596 5.499081 5.579848 38 H 4.018972 2.901420 4.941887 5.074514 4.220418 39 H 3.346728 1.082510 6.629631 3.863828 2.145741 40 H 2.150206 3.863669 8.635370 1.082354 3.406818 41 H 3.833551 2.163827 8.933093 3.395037 1.083093 42 H 3.700272 4.808473 7.077966 4.385778 5.369829 43 H 7.572988 8.342650 2.208949 8.908582 9.588874 44 H 5.769254 4.883562 7.970894 6.332158 5.513936 45 H 9.243939 9.555119 2.738254 10.607656 10.889871 46 H 7.337919 6.623321 2.669537 8.598794 7.985562 47 H 11.244581 11.186990 4.651642 12.609330 12.561418 48 H 9.757920 8.831111 4.627893 10.992499 10.162661 21 22 23 24 25 21 C 0.000000 22 C 6.878566 0.000000 23 C 5.059424 8.842046 0.000000 24 C 7.796830 2.536422 9.799525 0.000000 25 C 2.090657 7.685050 5.603405 7.941572 0.000000 26 C 8.857950 3.024203 11.097961 1.399388 9.079854 27 C 7.926462 3.767813 9.757191 1.398642 7.712008 28 C 9.884248 4.405457 12.201771 2.419770 9.892965 29 C 9.056025 4.948766 10.991073 2.419814 8.649415 30 C 9.976865 5.208549 12.156861 2.794631 9.699913 31 C 11.201754 6.618677 13.431971 4.228410 10.773479 32 H 4.947228 4.215791 4.824626 5.691174 6.037786 33 H 3.195660 3.839056 6.118456 4.637737 3.873899 34 H 2.645963 4.605457 5.097898 6.031629 4.138473 35 H 6.406649 4.861301 5.736624 4.900061 6.528372 36 H 6.159582 5.777534 4.329364 6.398923 6.583055 37 H 7.008460 4.625880 5.935979 5.362747 7.594565 38 H 3.697152 5.684943 5.120536 5.623563 3.160194 39 H 4.698355 7.295135 3.367642 7.440024 4.283003 40 H 5.025336 8.494573 2.159903 9.968120 6.297055 41 H 5.777257 9.439749 2.140102 9.853664 5.528272 42 H 1.080585 6.936294 5.163088 8.177362 3.149565 43 H 7.617129 1.079287 9.813007 2.940815 8.493906 44 H 3.135118 8.509975 6.189963 8.513124 1.080679 45 H 9.031638 2.727609 11.339830 2.159959 9.481483 46 H 7.302410 4.030907 8.852370 2.142500 6.975359 47 H 10.748492 5.065558 13.191727 3.402125 10.819502 48 H 9.362645 5.889202 11.143612 3.402376 8.723671 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806699 6.141405 8.073280 7.518854 8.387845 33 H 5.731735 4.917661 6.823735 6.153595 7.008323 34 H 7.067665 6.470551 8.280197 7.775379 8.595837 35 H 6.224310 4.701936 7.166626 5.886409 7.024687 36 H 7.680954 6.375534 8.741121 7.614141 8.715067 37 H 6.504525 5.571560 7.605675 6.821199 7.746791 38 H 6.955606 5.255184 7.803159 6.327504 7.532613 39 H 8.826260 7.037826 9.711307 8.112436 9.396705 40 H 11.132473 10.224397 12.368119 11.554383 12.564774 41 H 11.230634 9.507919 12.165851 10.588802 11.876863 42 H 9.167870 8.470900 10.274630 9.656085 10.499806 43 H 2.913644 4.308266 4.247041 5.307086 5.284614 44 H 9.651600 8.133113 10.353564 8.948812 10.033920 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327264 3.265169 0.000000 34 H 9.959625 2.608908 1.777350 0.000000 35 H 8.271470 3.056879 4.254521 4.738789 0.000000 36 H 9.999293 2.498744 4.718843 4.533602 1.773681 37 H 9.061958 2.475385 4.855799 4.874973 1.772258 38 H 8.700270 4.038326 2.603666 3.470058 3.477677 39 H 10.548658 4.311490 4.531879 4.585641 3.549694 40 H 13.927017 4.477939 6.132912 4.635492 6.447300 41 H 13.026661 5.789059 6.596794 6.113128 5.568043 42 H 11.771191 4.910181 3.575957 2.545157 6.840911 43 H 6.623874 5.149571 4.681479 5.390025 5.915658 44 H 11.009845 6.969153 4.770593 5.190582 7.126344 45 H 4.580013 6.836100 5.939848 7.091018 6.682306 46 H 4.595033 5.574940 4.423449 5.960583 3.854182 47 H 2.673218 8.949868 7.714343 9.121487 8.182275 48 H 2.673265 8.047477 6.637840 8.294748 6.107460 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814114 0.000000 39 H 3.163258 4.707229 2.416135 0.000000 40 H 4.955250 6.143334 6.051616 4.946092 0.000000 41 H 4.522488 6.287180 4.770818 2.497653 4.292754 42 H 6.428798 7.184716 4.526901 5.369530 4.672774 43 H 6.811778 5.584846 6.680572 8.355616 9.334162 44 H 7.266027 8.341990 3.683775 4.666419 7.111651 45 H 7.984751 6.706475 7.484867 9.329380 11.167892 46 H 5.552082 4.969862 4.337197 6.019884 9.470266 47 H 9.723161 8.514030 8.835219 10.768346 13.269613 48 H 7.863710 7.240162 6.406108 8.085273 11.896576 41 42 43 44 45 41 H 0.000000 42 H 6.244368 0.000000 43 H 10.484355 7.601723 0.000000 44 H 5.792651 4.165204 9.321242 0.000000 45 H 11.664992 9.217995 2.253661 10.135819 0.000000 46 H 8.490722 7.914138 4.778587 7.370233 4.288528 47 H 13.215806 11.090395 4.696737 11.287870 2.452411 48 H 10.533813 10.054254 6.327498 8.902394 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989059452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2827 2634. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002860 -0.000002356 2 9 0.000000391 -0.000002065 -0.000000637 3 9 -0.000000166 0.000001311 0.000000427 4 8 -0.000000205 0.000001400 0.000000395 5 7 -0.000000075 -0.000001266 0.000003159 6 7 0.000000351 -0.000000244 -0.000001311 7 7 0.000000250 0.000000461 0.000003266 8 7 0.000000203 -0.000001148 0.000004888 9 7 -0.000000358 0.000002198 -0.000000718 10 6 0.000000174 0.000000301 0.000000279 11 6 0.000000179 -0.000000455 -0.000001257 12 6 0.000000142 -0.000001033 0.000001274 13 6 -0.000000245 0.000000439 -0.000000087 14 6 -0.000000039 0.000000810 -0.000002841 15 6 0.000000272 -0.000001063 -0.000001246 16 6 -0.000000159 -0.000000929 0.000000573 17 6 -0.000000531 0.000001911 0.000000387 18 6 -0.000000317 -0.000001182 -0.000001932 19 6 0.000000486 -0.000000415 0.000000268 20 6 -0.000000516 0.000002150 0.000000739 21 6 0.000000222 -0.000001633 0.000003910 22 6 0.000000766 -0.000002656 -0.000001702 23 6 -0.000000306 0.000001113 -0.000000199 24 6 0.000000238 -0.000000388 -0.000001413 25 6 -0.000000692 0.000000497 0.000005358 26 6 0.000000649 -0.000001237 -0.000001637 27 6 -0.000000179 0.000001223 -0.000001284 28 6 0.000000061 -0.000000706 -0.000001250 29 6 -0.000000396 0.000001691 -0.000000524 30 6 -0.000000133 0.000000987 -0.000001285 31 6 -0.000000405 0.000001576 -0.000000589 32 1 0.000000334 -0.000001184 -0.000001891 33 1 0.000000157 -0.000001343 0.000001351 34 1 0.000000355 -0.000002367 0.000000918 35 1 -0.000000298 0.000001969 -0.000002267 36 1 -0.000000180 0.000001492 -0.000002586 37 1 -0.000000068 0.000000702 -0.000003772 38 1 -0.000000264 0.000001533 0.000001749 39 1 -0.000000469 0.000002739 0.000000872 40 1 0.000000206 -0.000001384 -0.000000252 41 1 -0.000000698 0.000003314 0.000000871 42 1 0.000000344 -0.000002743 0.000003521 43 1 0.000000843 -0.000003562 -0.000002136 44 1 -0.000000340 0.000001109 0.000005783 45 1 0.000000502 -0.000002459 -0.000002165 46 1 -0.000000235 0.000001695 -0.000000544 47 1 0.000000303 -0.000001245 -0.000001804 48 1 -0.000000564 0.000002944 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005783 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000097 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= 4.05D-11 DEPred=-3.01D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.29779052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454463D-03 Quartic linear search produced a step of -0.81433. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 0.00000 -0.00000 2.74480 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 0.00000 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0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00001 0.00000 0.00001 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00001 0.00000 0.00001 -3.12922 D105 3.13694 0.00000 -0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00001 3.13163 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.518941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742080 2.564961 2 9 0 -3.544094 -1.096314 1.742066 3 9 0 -7.012065 -1.095456 -1.396303 4 8 0 -0.865232 0.259264 -1.277710 5 7 0 -2.115869 2.041381 0.698010 6 7 0 1.541443 -1.027596 0.241454 7 7 0 -1.825207 2.732964 -0.428555 8 7 0 -3.466570 3.760630 0.715352 9 7 0 8.631463 0.989074 -1.646311 10 6 0 -1.554564 -0.222013 -0.147395 11 6 0 -0.891109 -1.573628 0.259088 12 6 0 -1.418863 0.803649 1.001173 13 6 0 -3.034123 -0.459188 -0.479892 14 6 0 -0.807397 -2.533725 -0.931442 15 6 0 0.474803 -1.398868 0.874059 16 6 0 -3.958746 -0.882448 0.470407 17 6 0 -3.520399 -0.262417 -1.771218 18 6 0 2.647327 -0.984037 1.066489 19 6 0 -5.295154 -1.103961 0.198067 20 6 0 -4.854917 -0.471509 -2.097406 21 6 0 -3.096826 2.668745 1.361327 22 6 0 2.403779 -1.338303 2.362192 23 6 0 -5.719129 -0.888641 -1.101625 24 6 0 3.943462 -0.568811 0.499213 25 6 0 -2.662896 3.751177 -0.373866 26 6 0 5.124087 -0.627906 1.248158 27 6 0 4.002221 -0.102784 -0.818196 28 6 0 6.330486 -0.227865 0.702086 29 6 0 5.204164 0.298894 -1.375144 30 6 0 6.375556 0.238895 -0.615457 31 6 0 7.623707 0.653827 -1.186135 32 1 0 -1.536248 -2.013694 1.023187 33 1 0 -0.361590 1.030402 1.145496 34 1 0 -1.833004 0.414639 1.929556 35 1 0 -0.149581 -2.126545 -1.698748 36 1 0 -1.795152 -2.698593 -1.365875 37 1 0 -0.410392 -3.497917 -0.606861 38 1 0 -1.056859 1.213259 -1.356948 39 1 0 -2.821393 0.056164 -2.533927 40 1 0 -5.975929 -1.431724 0.973055 41 1 0 -5.224421 -0.316793 -3.103697 42 1 0 -3.499200 2.303510 2.295330 43 1 0 3.089953 -1.379080 3.194276 44 1 0 -2.689076 4.508821 -1.144033 45 1 0 5.108150 -0.995858 2.267419 46 1 0 3.089262 -0.058987 -1.398346 47 1 0 7.239654 -0.278037 1.289795 48 1 0 5.240075 0.660301 -2.396343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623206 4.258279 6.295465 0.000000 5 N 5.099203 3.602084 6.180504 2.939984 0.000000 6 N 2.557090 5.302759 8.709154 3.123453 4.796145 7 N 5.967293 4.725414 6.518959 2.786002 1.353484 8 N 7.173809 4.964883 6.372691 4.795708 2.186438 9 N 9.345742 12.809143 15.783781 9.531826 11.050265 10 C 3.869020 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690731 2.945401 6.374826 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086968 6.386127 2.814966 5.029792 15 C 1.746878 4.122682 7.829419 3.029060 4.310208 16 C 5.222992 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229182 9.969033 4.402174 5.654818 19 C 6.521440 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352475 4.138057 4.650952 21 C 5.973848 3.810601 6.091209 4.213090 1.340094 22 C 1.716314 5.985008 10.141173 5.146605 5.883791 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608314 11.130764 5.192947 6.600615 25 C 7.102593 5.362075 6.591699 4.030134 2.090827 26 C 4.703768 8.694868 12.429721 6.560414 7.735938 27 C 4.972218 8.030499 11.074028 4.902482 6.657879 28 C 6.076777 9.967101 13.534387 7.478987 8.745880 29 C 6.288668 9.391253 12.295565 6.070308 7.804942 30 C 6.760815 10.283003 13.476595 7.271039 8.779434 31 C 8.190625 11.677206 14.741438 8.498598 10.016719 32 H 2.769236 2.321598 6.056539 3.303139 4.109177 33 H 3.306470 3.873906 7.430265 2.592342 2.073600 34 H 3.422980 2.290406 6.337539 3.353696 2.059856 35 H 4.374093 4.941993 6.946100 2.526166 5.194453 36 H 4.778498 3.909654 5.457762 3.101845 5.179752 37 H 3.805957 4.594045 7.069450 3.843609 5.940974 38 H 5.231915 4.596123 6.387190 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858013 40 H 6.916777 2.572489 2.607779 5.834775 5.199824 41 H 8.356735 5.187732 2.591753 4.761155 5.447665 42 H 5.871819 3.444839 6.125467 4.887059 2.129260 43 H 2.452043 6.797018 11.099758 6.190826 6.710551 44 H 8.040146 6.362245 7.082358 4.626339 3.132084 45 H 4.433534 8.668761 12.662243 7.058652 7.992141 46 H 4.901232 7.412128 10.154362 3.969113 5.991631 47 H 6.775762 10.824202 14.525660 8.518800 9.656901 48 H 7.110882 9.867814 12.417637 6.219884 8.098909 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670803 12.634136 0.000000 10 C 3.222643 2.980635 4.501283 10.366708 0.000000 11 C 2.493145 4.460059 5.941000 10.043773 1.559572 12 C 3.562870 2.435466 3.608121 10.394836 1.545835 13 C 4.666823 3.413788 4.407095 11.812871 1.534895 14 C 3.026740 5.387656 7.028658 10.100160 2.552842 15 C 1.294509 4.904985 6.494615 8.864854 2.558650 16 C 5.506866 4.293172 4.675512 12.903351 2.568647 17 C 5.500781 3.694418 4.729782 12.216775 2.550087 18 C 1.380420 6.004566 7.746928 6.860199 4.439604 19 C 6.837162 5.211063 5.222600 14.203281 3.858652 20 C 6.833223 4.715173 5.267838 13.572739 3.841500 21 C 6.035777 2.196547 1.321441 12.223745 3.607118 22 C 2.310345 6.499832 7.948095 7.763300 4.817947 23 C 7.385057 5.360193 5.476417 14.483162 4.324182 24 C 2.458987 6.711186 8.584833 5.385873 5.546770 25 C 6.394666 1.319648 1.353654 11.696618 4.131092 26 C 3.742799 7.899336 9.661394 4.826413 6.834962 27 C 2.834354 6.492472 8.547548 4.827817 5.598396 28 C 4.877159 8.749868 10.577835 3.505768 7.930679 29 C 4.217641 7.498852 9.567415 3.506602 6.889058 30 C 5.070201 8.573671 10.537605 2.591244 7.957281 31 C 6.469863 9.704572 11.673137 1.157465 9.278294 32 H 3.325008 4.972103 6.096206 10.932758 2.140261 33 H 2.945197 2.741993 4.156931 9.416522 2.159467 34 H 4.039384 3.306868 3.916438 11.073476 2.190109 35 H 2.798506 5.294897 7.175592 9.317541 2.829826 36 H 4.063078 5.511921 6.989042 11.063084 2.770564 37 H 3.260641 6.391977 7.985924 10.147349 3.500255 38 H 3.785168 1.939529 4.073111 9.695235 1.941837 39 H 5.283145 3.548272 4.969621 11.525021 2.716206 40 H 7.563692 6.044636 5.772680 15.036530 4.718822 41 H 7.581042 5.292641 5.856668 13.993384 4.713444 42 H 6.381438 3.225870 2.149558 12.822529 4.015816 43 H 3.352698 7.361563 8.691932 7.729668 5.837560 44 H 7.104139 2.100440 2.149791 11.865728 4.966004 45 H 4.102065 8.321287 9.927684 5.627697 7.128949 46 H 2.454158 5.734761 7.876302 5.645876 4.812128 47 H 5.842129 9.705182 11.457053 3.487609 8.911057 48 H 4.846323 7.621439 9.751941 3.488861 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638558 1.393810 3.636543 4.924495 18 C 3.676961 4.442295 5.911484 4.281166 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816902 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630149 6.128945 5.435020 22 C 3.915957 4.588347 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557890 7.046798 5.336508 3.586237 25 C 5.647424 3.482279 4.228028 6.576758 6.158362 26 C 6.168893 6.702280 8.340925 6.600402 4.727597 27 C 5.221934 5.789635 7.053482 5.390243 4.121436 28 C 7.359264 7.823419 9.441742 7.676899 5.974098 29 C 6.582508 7.054513 8.321391 6.660291 5.505286 30 C 7.540191 7.980314 9.436512 7.705977 6.302365 31 C 8.919211 9.304560 10.739038 9.017143 7.717823 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583521 34 H 2.762396 1.088455 2.830495 4.234386 3.119111 35 H 2.165341 4.181709 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717113 38 H 3.225800 2.420653 2.734206 3.779308 3.761195 39 H 3.766052 3.875920 2.128356 3.651255 4.959476 40 H 5.136660 5.075878 3.422148 5.617405 6.451575 41 H 5.627215 5.708557 3.420823 5.398479 7.033817 42 H 5.097118 2.872669 3.943432 6.407550 5.614295 43 H 4.949953 5.468403 7.200696 5.791726 3.496113 44 H 6.495970 4.465832 5.024068 7.292692 6.998830 45 H 6.352820 6.887924 8.610014 6.898655 4.855077 46 H 4.569964 5.179288 6.204802 4.639642 3.714095 47 H 8.297604 8.730594 10.426654 8.647373 6.869666 48 H 7.045081 7.476973 8.566703 6.994259 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827456 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761332 4.310912 6.813592 4.518753 4.991484 22 C 6.653449 7.303321 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807558 1.474510 9.259001 9.174060 25 C 4.884926 4.335532 7.259155 5.552319 5.060299 26 C 9.119624 9.163916 2.508819 10.482839 10.526053 27 C 8.102183 7.584427 2.482817 9.406185 8.956631 28 C 10.312636 10.156691 3.777598 11.669494 11.532986 29 C 9.421282 8.751568 3.760971 10.708813 10.114362 30 C 10.451522 9.975822 4.268980 11.775846 11.350083 31 C 11.800741 11.197005 5.702742 13.111171 12.562359 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621848 5.458313 5.741267 34 H 2.886231 4.123280 4.772268 4.158207 5.112107 35 H 4.556616 3.852614 4.095675 5.578576 5.003825 36 H 3.369192 3.012596 5.347122 4.151961 3.854505 37 H 4.537841 4.636414 4.297597 5.499076 5.579846 38 H 4.018975 2.901425 4.941877 5.074517 4.220423 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700251 4.808456 7.077980 4.385752 5.369808 43 H 7.572996 8.342651 2.208949 8.908591 9.588877 44 H 5.769252 4.883562 7.970890 6.332156 5.513935 45 H 9.243956 9.555123 2.738252 10.607669 10.889874 46 H 7.337897 6.623295 2.669538 8.598775 7.985540 47 H 11.244593 11.186992 4.651642 12.609340 12.561418 48 H 9.757902 8.831087 4.627893 10.992481 10.162639 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059407 8.842051 0.000000 24 C 7.796837 2.536422 9.799522 0.000000 25 C 2.090657 7.685052 5.603401 7.941569 0.000000 26 C 8.857999 3.024204 11.097964 1.399388 9.079892 27 C 7.926422 3.767810 9.757178 1.398642 7.711953 28 C 9.884289 4.405457 12.201771 2.419770 9.892996 29 C 9.055988 4.948763 10.991059 2.419813 8.649361 30 C 9.976867 5.208546 12.156854 2.794630 9.699902 31 C 11.201754 6.618675 13.431962 4.228409 10.773465 32 H 4.947220 4.215793 4.824630 5.691174 6.037783 33 H 3.195664 3.839060 6.118456 4.637740 3.873898 34 H 2.645964 4.605465 5.097898 6.031634 4.138473 35 H 6.406647 4.861297 5.736621 4.900058 6.528374 36 H 6.159570 5.777534 4.329359 6.398922 6.583053 37 H 7.008453 4.625880 5.935975 5.362752 7.594565 38 H 3.697151 5.684935 5.120540 5.623550 3.160194 39 H 4.698345 7.295132 3.367642 7.440013 4.283001 40 H 5.025320 8.494583 2.159903 9.968122 6.297050 41 H 5.777243 9.439749 2.140102 9.853656 5.528270 42 H 1.080585 6.936313 5.163063 8.177376 3.149564 43 H 7.617141 1.079287 9.813013 2.940813 8.493906 44 H 3.135118 8.509974 6.189961 8.513117 1.080679 45 H 9.031719 2.727613 11.339837 2.159959 9.481554 46 H 7.302329 4.030903 8.852351 2.142500 6.975258 47 H 10.748557 5.065559 13.191732 3.402125 10.819557 48 H 9.362578 5.889198 11.143593 3.402376 8.723582 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518858 8.387846 33 H 5.731769 4.917625 6.823762 6.153564 7.008322 34 H 7.067695 6.470526 8.280221 7.775357 8.595838 35 H 6.224287 4.701961 7.166608 5.886431 7.024688 36 H 7.680936 6.375555 8.741107 7.614160 8.715069 37 H 6.504500 5.571601 7.605657 6.821237 7.746801 38 H 6.955614 5.255141 7.803162 6.327465 7.532595 39 H 8.826255 7.037805 9.711300 8.112415 9.396691 40 H 11.132483 10.224389 12.368126 11.554374 12.564773 41 H 11.230630 9.507903 12.165844 10.588784 11.876851 42 H 9.167925 8.470868 10.274678 9.656056 10.499815 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651635 8.133051 10.353592 8.948751 10.033903 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327261 3.265165 0.000000 34 H 9.959624 2.608902 1.777350 0.000000 35 H 8.271472 3.056879 4.254525 4.738788 0.000000 36 H 9.999296 2.498746 4.718844 4.533597 1.773681 37 H 9.061969 2.475384 4.855802 4.874970 1.772259 38 H 8.700251 4.038326 2.603663 3.470057 3.477682 39 H 10.548643 4.311492 4.531879 4.585640 3.549693 40 H 13.927014 4.477942 6.132912 4.635491 6.447297 41 H 13.026647 5.789063 6.596795 6.113128 5.568041 42 H 11.771199 4.910171 3.575964 2.545159 6.840906 43 H 6.623869 5.149573 4.681480 5.390032 5.915655 44 H 11.009825 6.969151 4.770591 5.190582 7.126347 45 H 4.580013 6.836091 5.939907 7.091069 6.682265 46 H 4.595033 5.574948 4.423378 5.960532 3.854237 47 H 2.673218 8.949864 7.714386 9.121525 8.182248 48 H 2.673265 8.047484 6.637790 8.294709 6.107499 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814118 0.000000 39 H 3.163258 4.707229 2.416140 0.000000 40 H 4.955244 6.143329 6.051619 4.946092 0.000000 41 H 4.522486 6.287178 4.770824 2.497654 4.292754 42 H 6.428782 7.184706 4.526898 5.369517 4.672748 43 H 6.811779 5.584848 6.680562 8.355612 9.334174 44 H 7.266026 8.341991 3.683775 4.666419 7.111648 45 H 7.984717 6.706421 7.484889 9.329380 11.167908 46 H 5.552123 4.969936 4.337124 6.019855 9.470250 47 H 9.723137 8.513997 8.835233 10.768344 13.269625 48 H 7.863743 7.240221 6.406051 8.085245 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484357 7.601744 0.000000 44 H 5.792652 4.165204 9.321239 0.000000 45 H 11.664992 9.218084 2.253673 10.135888 0.000000 46 H 8.490701 7.914067 4.778580 7.370125 4.288527 47 H 13.215803 11.090468 4.696740 11.287923 2.452413 48 H 10.533791 10.054196 6.327490 8.902294 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993485686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-120726.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 0.000002 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2228 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000002811 -0.000002143 2 9 0.000000411 -0.000002128 -0.000000481 3 9 -0.000000259 0.000001294 0.000000372 4 8 -0.000000282 0.000001402 0.000000537 5 7 -0.000000004 -0.000001109 0.000003006 6 7 0.000000131 -0.000000140 -0.000001393 7 7 -0.000000089 0.000000384 0.000003595 8 7 0.000000014 -0.000000964 0.000005018 9 7 -0.000000311 0.000002192 -0.000000690 10 6 0.000000029 0.000000164 0.000000257 11 6 0.000000154 -0.000000386 -0.000001436 12 6 0.000000195 -0.000001115 0.000001314 13 6 -0.000000135 0.000000425 0.000000185 14 6 -0.000000080 0.000000998 -0.000002654 15 6 0.000000236 -0.000001097 -0.000001497 16 6 0.000000055 -0.000000768 0.000000094 17 6 -0.000000397 0.000001892 0.000000543 18 6 0.000000092 -0.000001142 -0.000001704 19 6 0.000000234 -0.000000454 0.000000081 20 6 -0.000000467 0.000002186 0.000000633 21 6 0.000000334 -0.000001733 0.000003800 22 6 0.000000616 -0.000002746 -0.000001873 23 6 -0.000000208 0.000001045 0.000000181 24 6 0.000000134 -0.000000427 -0.000001447 25 6 -0.000000372 0.000000436 0.000005056 26 6 0.000000431 -0.000001155 -0.000001640 27 6 -0.000000148 0.000001018 -0.000001016 28 6 0.000000170 -0.000000567 -0.000001529 29 6 -0.000000261 0.000001709 -0.000000628 30 6 -0.000000101 0.000000940 -0.000001075 31 6 -0.000000487 0.000001562 -0.000000673 32 1 0.000000295 -0.000001247 -0.000001913 33 1 0.000000170 -0.000001347 0.000001380 34 1 0.000000392 -0.000002320 0.000000932 35 1 -0.000000287 0.000001929 -0.000002310 36 1 -0.000000189 0.000001470 -0.000002597 37 1 -0.000000005 0.000000673 -0.000003805 38 1 -0.000000306 0.000001472 0.000001727 39 1 -0.000000539 0.000002769 0.000000796 40 1 0.000000247 -0.000001380 -0.000000255 41 1 -0.000000667 0.000003329 0.000000871 42 1 0.000000376 -0.000002797 0.000003502 43 1 0.000000783 -0.000003574 -0.000002131 44 1 -0.000000389 0.000001170 0.000005819 45 1 0.000000504 -0.000002398 -0.000002130 46 1 -0.000000290 0.000001675 -0.000000616 47 1 0.000000261 -0.000001205 -0.000001789 48 1 -0.000000551 0.000002879 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001589 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 0.000000054 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= -1.50D-11 DEPred=-2.52D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.04974715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44512 0.55488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 -0.00000 0.00000 -0.00000 2.61528 R35 2.04535 0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 -0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 -0.00000 0.00000 -0.00000 1.87548 A24 1.89789 0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11015 0.00000 -0.00000 0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 -0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 0.00000 2.16122 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 0.00000 1.92335 A58 2.10990 0.00000 -0.00000 0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 0.00000 2.06843 A61 2.08335 0.00000 -0.00000 0.00000 -0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 -0.00000 0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 -0.00000 0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 0.00000 2.12561 A68 2.15816 0.00000 -0.00000 0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A73 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 0.00000 2.09038 A76 2.09920 0.00000 -0.00000 0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 0.00000 2.09544 A84 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00654 0.00000 -0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 0.00000 0.00000 -0.00000 -0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00000 3.13170 D5 -2.81383 0.00000 -0.00000 0.00000 -0.00000 -2.81383 D6 -0.73248 0.00000 -0.00000 0.00000 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-3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 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=-2.795249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742077 2.564957 2 9 0 -3.544093 -1.096324 1.742062 3 9 0 -7.012064 -1.095459 -1.396308 4 8 0 -0.865233 0.259275 -1.277706 5 7 0 -2.115876 2.041381 0.698020 6 7 0 1.541445 -1.027592 0.241452 7 7 0 -1.825215 2.732968 -0.428543 8 7 0 -3.466579 3.760628 0.715368 9 7 0 8.631471 0.989053 -1.646316 10 6 0 -1.554565 -0.222008 -0.147394 11 6 0 -0.891108 -1.573624 0.259083 12 6 0 -1.418867 0.803649 1.001179 13 6 0 -3.034124 -0.459185 -0.479892 14 6 0 -0.807393 -2.533714 -0.931452 15 6 0 0.474804 -1.398864 0.874055 16 6 0 -3.958745 -0.882453 0.470404 17 6 0 -3.520400 -0.262408 -1.771218 18 6 0 2.647328 -0.984034 1.066487 19 6 0 -5.295153 -1.103968 0.198062 20 6 0 -4.854918 -0.471502 -2.097407 21 6 0 -3.096833 2.668742 1.361339 22 6 0 2.403779 -1.338304 2.362189 23 6 0 -5.719128 -0.888642 -1.101628 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662905 3.751179 -0.373851 26 6 0 5.124083 -0.627869 1.248170 27 6 0 4.002231 -0.102825 -0.818211 28 6 0 6.330483 -0.227834 0.702098 29 6 0 5.204176 0.298848 -1.375160 30 6 0 6.375561 0.238884 -0.615460 31 6 0 7.623714 0.653811 -1.186139 32 1 0 -1.536247 -2.013695 1.023179 33 1 0 -0.361595 1.030404 1.145504 34 1 0 -1.833008 0.414635 1.929559 35 1 0 -0.149580 -2.126529 -1.698757 36 1 0 -1.795148 -2.698583 -1.365885 37 1 0 -0.410385 -3.497907 -0.606877 38 1 0 -1.056863 1.213270 -1.356941 39 1 0 -2.821395 0.056178 -2.533925 40 1 0 -5.975926 -1.431737 0.973049 41 1 0 -5.224421 -0.316782 -3.103697 42 1 0 -3.499206 2.303502 2.295342 43 1 0 3.089953 -1.379087 3.194273 44 1 0 -2.689087 4.508827 -1.144015 45 1 0 5.108140 -0.995786 2.267444 46 1 0 3.089278 -0.059055 -1.398371 47 1 0 7.239646 -0.277977 1.289817 48 1 0 5.240093 0.660223 -2.396370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623204 4.258278 6.295466 0.000000 5 N 5.099199 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709154 3.123454 4.796149 7 N 5.967289 4.725414 6.518958 2.786000 1.353484 8 N 7.173805 4.964886 6.372693 4.795708 2.186438 9 N 9.345743 12.809147 15.783785 9.531833 11.050283 10 C 3.869017 2.879703 5.666303 1.408693 2.480468 11 C 2.834101 3.076584 6.358857 2.392051 3.842002 12 C 3.690727 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086965 6.386126 2.814965 5.029791 15 C 1.746878 4.122681 7.829418 3.029060 4.310208 16 C 5.222989 1.354544 3.585072 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750567 3.657495 18 C 2.535245 6.229181 9.969033 4.402176 5.654823 19 C 6.521437 2.334567 2.343047 4.864207 4.500109 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973844 3.810605 6.091211 4.213090 1.340094 22 C 1.716314 5.985006 10.141172 5.146605 5.883793 23 C 7.483049 3.586151 1.342122 4.990893 4.980682 24 C 3.981810 7.608315 11.130766 5.192951 6.600624 25 C 7.102589 5.362077 6.591700 4.030133 2.090827 26 C 4.703768 8.694863 12.429721 6.560411 7.735927 27 C 4.972218 8.030507 11.074033 4.902496 6.657913 28 C 6.076778 9.967098 13.534387 7.478986 8.745875 29 C 6.288669 9.391261 12.295571 6.070321 7.804976 30 C 6.760816 10.283006 13.476598 7.271045 8.779449 31 C 8.190626 11.677210 14.741441 8.498604 10.016736 32 H 2.769236 2.321596 6.056537 3.303139 4.109178 33 H 3.306465 3.873906 7.430265 2.592342 2.073600 34 H 3.422977 2.290407 6.337538 3.353696 2.059856 35 H 4.374096 4.941991 6.946097 2.526164 5.194452 36 H 4.778499 3.909651 5.457760 3.101845 5.179752 37 H 3.805960 4.594043 7.069450 3.843607 5.940973 38 H 5.231913 4.596123 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333646 3.858012 40 H 6.916773 2.572489 2.607779 5.834775 5.199825 41 H 8.356733 5.187732 2.591753 4.761156 5.447664 42 H 5.871815 3.444844 6.125470 4.887059 2.129260 43 H 2.452043 6.797016 11.099757 6.190826 6.710554 44 H 8.040142 6.362247 7.082358 4.626338 3.132084 45 H 4.433534 8.668752 12.662241 7.058644 7.992113 46 H 4.901233 7.412142 10.154370 3.969137 5.991687 47 H 6.775762 10.824197 14.525659 8.518796 9.656885 48 H 7.110883 9.867826 12.417645 6.219902 8.098958 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670824 12.634160 0.000000 10 C 3.222645 2.980634 4.501283 10.366714 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562875 2.435466 3.608121 10.394850 1.545835 13 C 4.666824 3.413786 4.407095 11.812876 1.534895 14 C 3.026739 5.387654 7.028657 10.100152 2.552841 15 C 1.294508 4.904986 6.494617 8.864854 2.558650 16 C 5.506866 4.293172 4.675514 12.903355 2.568646 17 C 5.500783 3.694416 4.729781 12.216780 2.550087 18 C 1.380420 6.004570 7.746933 6.860200 4.439606 19 C 6.837162 5.211063 5.222602 14.203285 3.858651 20 C 6.833224 4.715171 5.267838 13.572744 3.841501 21 C 6.035781 2.196546 1.321441 12.223766 3.607118 22 C 2.310345 6.499834 7.948097 7.763301 4.817947 23 C 7.385058 5.360192 5.476419 14.483166 4.324182 24 C 2.458987 6.711195 8.584842 5.385873 5.546774 25 C 6.394670 1.319648 1.353654 11.696642 4.131091 26 C 3.742801 7.899325 9.661380 4.826412 6.834959 27 C 2.834352 6.492511 8.547588 4.827817 5.598409 28 C 4.877161 8.749864 10.577828 3.505767 7.930678 29 C 4.217639 7.498891 9.567457 3.506602 6.889070 30 C 5.070201 8.573688 10.537624 2.591244 7.957286 31 C 6.469863 9.704592 11.673159 1.157465 9.278300 32 H 3.325008 4.972103 6.096207 10.932757 2.140261 33 H 2.945202 2.741994 4.156931 9.416538 2.159467 34 H 4.039388 3.306868 3.916438 11.073489 2.190109 35 H 2.798506 5.294894 7.175591 9.317534 2.829825 36 H 4.063077 5.511920 6.989042 11.063078 2.770564 37 H 3.260637 6.391975 7.985924 10.147335 3.500255 38 H 3.785172 1.939528 4.073110 9.695248 1.941837 39 H 5.283147 3.548269 4.969619 11.525027 2.716206 40 H 7.563692 6.044637 5.772684 15.036534 4.718821 41 H 7.581043 5.292639 5.856666 13.993388 4.713444 42 H 6.381442 3.225869 2.149558 12.822549 4.015817 43 H 3.352698 7.361567 8.691936 7.729671 5.837561 44 H 7.104143 2.100440 2.149790 11.865755 4.966003 45 H 4.102069 8.321260 9.927650 5.627696 7.128942 46 H 2.454154 5.734823 7.876365 5.645876 4.812148 47 H 5.842131 9.705166 11.457032 3.487609 8.911052 48 H 4.846321 7.621496 9.752004 3.488861 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151630 3.094453 1.391813 3.823987 4.481738 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429437 4.394268 2.446961 4.843548 5.816901 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906919 2.534533 3.630150 6.128945 5.435021 22 C 3.915956 4.588348 6.198473 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521383 24 C 4.943723 5.557897 7.046801 5.336505 3.586238 25 C 5.647424 3.482280 4.228027 6.576757 6.158363 26 C 6.168895 6.702272 8.340923 6.600410 4.727599 27 C 5.221932 5.789662 7.053492 5.390226 4.121435 28 C 7.359265 7.823416 9.441742 7.676904 5.974099 29 C 6.582506 7.054539 8.321400 6.660274 5.505285 30 C 7.540191 7.980325 9.436517 7.705971 6.302365 31 C 8.919210 9.304573 10.739043 9.017136 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583523 34 H 2.762397 1.088455 2.830494 4.234387 3.119113 35 H 2.165342 4.181708 3.547712 1.089622 2.745672 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420654 2.734205 3.779307 3.761196 39 H 3.766053 3.875920 2.128357 3.651255 4.959477 40 H 5.136659 5.075877 3.422148 5.617402 6.451574 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097119 2.872668 3.943433 6.407551 5.614296 43 H 4.949952 5.468405 7.200696 5.791725 3.496113 44 H 6.495969 4.465832 5.024067 7.292690 6.998830 45 H 6.352824 6.887903 8.610009 6.898673 4.855080 46 H 4.569960 5.179331 6.204817 4.639612 3.714092 47 H 8.297606 8.730583 10.426651 8.647383 6.869667 48 H 7.045078 7.477009 8.566716 6.994234 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310912 6.813597 4.518756 4.991484 22 C 6.653448 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807560 1.474510 9.259003 9.174062 25 C 4.884927 4.335530 7.259160 5.552321 5.060297 26 C 9.119622 9.163916 2.508820 10.482837 10.526053 27 C 8.102191 7.584436 2.482817 9.406192 8.956637 28 C 10.312634 10.156691 3.777598 11.669493 11.532987 29 C 9.421290 8.751577 3.760971 10.708820 10.114368 30 C 10.451525 9.975827 4.268981 11.775850 11.350087 31 C 11.800745 11.197010 5.702743 13.111175 12.562364 32 H 2.730159 3.848704 4.308640 3.954465 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886231 4.123279 4.772272 4.158207 5.112107 35 H 4.556613 3.852613 4.095676 5.578573 5.003823 36 H 3.369190 3.012596 5.347121 4.151959 3.854505 37 H 4.537840 4.636414 4.297593 5.499075 5.579846 38 H 4.018975 2.901425 4.941881 5.074517 4.220422 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833551 2.163827 8.933090 3.395037 1.083093 42 H 3.700254 4.808456 7.077984 4.385756 5.369808 43 H 7.572995 8.342651 2.208949 8.908589 9.588877 44 H 5.769253 4.883559 7.970895 6.332157 5.513933 45 H 9.243949 9.555120 2.738253 10.607664 10.889872 46 H 7.337910 6.623308 2.669538 8.598786 7.985550 47 H 11.244589 11.186991 4.651642 12.609336 12.561417 48 H 9.757913 8.831099 4.627893 10.992491 10.162649 21 22 23 24 25 21 C 0.000000 22 C 6.878580 0.000000 23 C 5.059409 8.842050 0.000000 24 C 7.796846 2.536422 9.799524 0.000000 25 C 2.090657 7.685054 5.603401 7.941579 0.000000 26 C 8.857986 3.024204 11.097963 1.399388 9.079879 27 C 7.926458 3.767812 9.757185 1.398642 7.711994 28 C 9.884283 4.405457 12.201771 2.419770 9.892990 29 C 9.056025 4.948765 10.991065 2.419813 8.649404 30 C 9.976883 5.208547 12.156857 2.794630 9.699921 31 C 11.201773 6.618676 13.431966 4.228409 10.773488 32 H 4.947221 4.215793 4.824629 5.691174 6.037783 33 H 3.195664 3.839062 6.118456 4.637749 3.873898 34 H 2.645964 4.605468 5.097897 6.031641 4.138473 35 H 6.406646 4.861299 5.736618 4.900057 6.528371 36 H 6.159571 5.777533 4.329357 6.398920 6.583052 37 H 7.008454 4.625879 5.935974 5.362745 7.594564 38 H 3.697150 5.684937 5.120540 5.623557 3.160193 39 H 4.698344 7.295133 3.367642 7.440017 4.282998 40 H 5.025323 8.494581 2.159903 9.968123 6.297053 41 H 5.777242 9.439749 2.140102 9.853659 5.528267 42 H 1.080585 6.936314 5.163065 8.177384 3.149565 43 H 7.617144 1.079287 9.813012 2.940814 8.493910 44 H 3.135118 8.509976 6.189961 8.513127 1.080679 45 H 9.031687 2.727611 11.339834 2.159959 9.481522 46 H 7.302386 4.030906 8.852360 2.142500 6.975323 47 H 10.748538 5.065558 13.191730 3.402125 10.819538 48 H 9.362632 5.889200 11.143602 3.402376 8.723645 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518855 8.387845 33 H 5.731760 4.917658 6.823758 6.153595 7.008335 34 H 7.067689 6.470551 8.280218 7.775380 8.595849 35 H 6.224297 4.701943 7.166614 5.886414 7.024683 36 H 7.680944 6.375540 8.741112 7.614146 8.715064 37 H 6.504510 5.571573 7.605662 6.821210 7.746789 38 H 6.955609 5.255166 7.803160 6.327489 7.532606 39 H 8.826256 7.037815 9.711302 8.112424 9.396696 40 H 11.132480 10.224395 12.368125 11.554380 12.564775 41 H 11.230631 9.507909 12.165846 10.588790 11.876855 42 H 9.167912 8.470902 10.274672 9.656090 10.499830 43 H 2.913646 4.308263 4.247041 5.307083 5.284611 44 H 9.651623 8.133094 10.353586 8.948796 10.033924 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327276 3.265166 0.000000 34 H 9.959637 2.608904 1.777350 0.000000 35 H 8.271466 3.056879 4.254526 4.738789 0.000000 36 H 9.999290 2.498745 4.718844 4.533598 1.773681 37 H 9.061956 2.475385 4.855802 4.874971 1.772258 38 H 8.700264 4.038326 2.603664 3.470058 3.477680 39 H 10.548649 4.311493 4.531879 4.585640 3.549692 40 H 13.927017 4.477940 6.132911 4.635491 6.447294 41 H 13.026652 5.789063 6.596794 6.113127 5.568039 42 H 11.771216 4.910172 3.575963 2.545158 6.840905 43 H 6.623872 5.149573 4.681483 5.390035 5.915656 44 H 11.009849 6.969150 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939881 7.091050 6.682285 46 H 4.595033 5.574944 4.423431 5.960570 3.854202 47 H 2.673218 8.949866 7.714373 9.121515 8.182259 48 H 2.673265 8.047480 6.637832 8.294742 6.107473 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163260 4.707229 2.416139 0.000000 40 H 4.955241 6.143327 6.051619 4.946092 0.000000 41 H 4.522486 6.287178 4.770823 2.497653 4.292754 42 H 6.428783 7.184708 4.526898 5.369516 4.672752 43 H 6.811778 5.584846 6.680565 8.355614 9.334172 44 H 7.266025 8.341989 3.683773 4.666416 7.111650 45 H 7.984734 6.706447 7.484875 9.329378 11.167902 46 H 5.552097 4.969890 4.337166 6.019869 9.470259 47 H 9.723147 8.514010 8.835225 10.768343 13.269621 48 H 7.863721 7.240182 6.406086 8.085258 11.896570 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484357 7.601746 0.000000 44 H 5.792649 4.165204 9.321243 0.000000 45 H 11.664991 9.218052 2.253666 10.135855 0.000000 46 H 8.490710 7.914120 4.778584 7.370193 4.288528 47 H 13.215803 11.090449 4.696738 11.287903 2.452412 48 H 10.533799 10.054247 6.327494 8.902362 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990572811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 367 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1624 723. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000550 -0.000003032 -0.000002287 2 9 0.000000367 -0.000002119 -0.000000476 3 9 -0.000000203 0.000001305 0.000000407 4 8 -0.000000360 0.000001351 0.000000523 5 7 -0.000000083 -0.000000890 0.000002970 6 7 0.000000316 -0.000000257 -0.000001387 7 7 -0.000000044 0.000000372 0.000003517 8 7 0.000000050 -0.000000952 0.000005097 9 7 -0.000000409 0.000002192 -0.000000644 10 6 0.000000081 0.000000147 0.000000211 11 6 0.000000131 -0.000000331 -0.000001403 12 6 0.000000161 -0.000001054 0.000001264 13 6 -0.000000136 0.000000457 -0.000000066 14 6 -0.000000057 0.000000894 -0.000002752 15 6 0.000000149 -0.000000975 -0.000001321 16 6 0.000000011 -0.000000809 0.000000251 17 6 -0.000000353 0.000001887 0.000000609 18 6 0.000000023 -0.000001241 -0.000001811 19 6 0.000000260 -0.000000437 0.000000125 20 6 -0.000000504 0.000002161 0.000000681 21 6 0.000000327 -0.000001882 0.000003884 22 6 0.000000664 -0.000002512 -0.000001772 23 6 -0.000000262 0.000001074 0.000000056 24 6 0.000000223 -0.000000431 -0.000001371 25 6 -0.000000354 0.000000329 0.000005077 26 6 0.000000370 -0.000001257 -0.000001714 27 6 -0.000000206 0.000001105 -0.000000990 28 6 0.000000077 -0.000000679 -0.000001336 29 6 -0.000000345 0.000001737 -0.000000632 30 6 -0.000000146 0.000000978 -0.000001161 31 6 -0.000000244 0.000001611 -0.000000769 32 1 0.000000349 -0.000001227 -0.000001889 33 1 0.000000199 -0.000001345 0.000001385 34 1 0.000000386 -0.000002359 0.000000944 35 1 -0.000000300 0.000001942 -0.000002273 36 1 -0.000000171 0.000001480 -0.000002584 37 1 -0.000000028 0.000000675 -0.000003793 38 1 -0.000000298 0.000001515 0.000001749 39 1 -0.000000497 0.000002755 0.000000816 40 1 0.000000224 -0.000001373 -0.000000261 41 1 -0.000000683 0.000003321 0.000000860 42 1 0.000000367 -0.000002735 0.000003483 43 1 0.000000766 -0.000003542 -0.000002159 44 1 -0.000000387 0.000001177 0.000005797 45 1 0.000000520 -0.000002429 -0.000002161 46 1 -0.000000286 0.000001694 -0.000000605 47 1 0.000000327 -0.000001230 -0.000001785 48 1 -0.000000544 0.000002938 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005797 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000044 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= -3.00D-11 DEPred=-2.80D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.93081703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. 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 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 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1.14137 0.00000 0.00000 -0.00000 -0.00000 1.14137 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97770 0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06678 0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 -0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 -0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 -0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06140 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94439 0.00000 0.00000 0.00001 0.00001 1.94439 D64 -1.22741 0.00000 0.00000 0.00000 0.00000 -1.22741 D65 -2.15643 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.450828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742082 2.564961 2 9 0 -3.544095 -1.096315 1.742066 3 9 0 -7.012064 -1.095460 -1.396306 4 8 0 -0.865233 0.259268 -1.277708 5 7 0 -2.115873 2.041383 0.698012 6 7 0 1.541444 -1.027592 0.241455 7 7 0 -1.825208 2.732966 -0.428552 8 7 0 -3.466576 3.760630 0.715350 9 7 0 8.631465 0.989067 -1.646314 10 6 0 -1.554564 -0.222010 -0.147393 11 6 0 -0.891108 -1.573625 0.259089 12 6 0 -1.418866 0.803651 1.001176 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807395 -2.533720 -0.931442 15 6 0 0.474804 -1.398865 0.874061 16 6 0 -3.958746 -0.882449 0.470407 17 6 0 -3.520399 -0.262416 -1.771218 18 6 0 2.647328 -0.984036 1.066489 19 6 0 -5.295154 -1.103963 0.198065 20 6 0 -4.854916 -0.471510 -2.097407 21 6 0 -3.096833 2.668745 1.361326 22 6 0 2.403782 -1.338306 2.362192 23 6 0 -5.719128 -0.888643 -1.101627 24 6 0 3.943464 -0.568811 0.499212 25 6 0 -2.662898 3.751178 -0.373865 26 6 0 5.124089 -0.627904 1.248159 27 6 0 4.002222 -0.102788 -0.818198 28 6 0 6.330488 -0.227865 0.702086 29 6 0 5.204166 0.298889 -1.375147 30 6 0 6.375558 0.238891 -0.615458 31 6 0 7.623709 0.653822 -1.186137 32 1 0 -1.536248 -2.013692 1.023187 33 1 0 -0.361594 1.030405 1.145501 34 1 0 -1.833009 0.414640 1.929557 35 1 0 -0.149579 -2.126539 -1.698747 36 1 0 -1.795149 -2.698589 -1.365875 37 1 0 -0.410389 -3.497913 -0.606862 38 1 0 -1.056858 1.213263 -1.356944 39 1 0 -2.821392 0.056166 -2.533925 40 1 0 -5.975929 -1.431728 0.973053 41 1 0 -5.224419 -0.316794 -3.103698 42 1 0 -3.499209 2.303509 2.295328 43 1 0 3.089957 -1.379087 3.194275 44 1 0 -2.689077 4.508823 -1.144032 45 1 0 5.108150 -0.995852 2.267421 46 1 0 3.089264 -0.058993 -1.398348 47 1 0 7.239656 -0.278035 1.289795 48 1 0 5.240078 0.660293 -2.396346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099208 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709153 3.123453 4.796146 7 N 5.967296 4.725415 6.518962 2.786001 1.353484 8 N 7.173815 4.964883 6.372690 4.795707 2.186438 9 N 9.345742 12.809145 15.783781 9.531828 11.050272 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690735 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086968 6.386126 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029061 4.310209 16 C 5.222994 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229184 9.969033 4.402175 5.654823 19 C 6.521442 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352475 4.138057 4.650952 21 C 5.973855 3.810601 6.091207 4.213089 1.340094 22 C 1.716314 5.985011 10.141175 5.146607 5.883798 23 C 7.483053 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130765 5.192949 6.600621 25 C 7.102597 5.362076 6.591701 4.030133 2.090827 26 C 4.703768 8.694870 12.429722 6.560415 7.735942 27 C 4.972218 8.030501 11.074028 4.902484 6.657887 28 C 6.076777 9.967103 13.534387 7.478989 8.745885 29 C 6.288668 9.391256 12.295565 6.070310 7.804950 30 C 6.760815 10.283006 13.476595 7.271041 8.779441 31 C 8.190625 11.677209 14.741438 8.498599 10.016726 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306474 3.873905 7.430265 2.592344 2.073600 34 H 3.422987 2.290404 6.337537 3.353696 2.059856 35 H 4.374091 4.941993 6.946099 2.526165 5.194453 36 H 4.778497 3.909653 5.457760 3.101844 5.179751 37 H 3.805954 4.594044 7.069449 3.843608 5.940973 38 H 5.231916 4.596124 6.387192 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858012 40 H 6.916779 2.572489 2.607779 5.834775 5.199825 41 H 8.356736 5.187733 2.591753 4.761155 5.447665 42 H 5.871828 3.444839 6.125463 4.887058 2.129260 43 H 2.452044 6.797022 11.099760 6.190828 6.710559 44 H 8.040149 6.362247 7.082361 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058652 7.992143 46 H 4.901232 7.412131 10.154363 3.969117 5.991640 47 H 6.775762 10.824205 14.525661 8.518802 9.656905 48 H 7.110882 9.867817 12.417637 6.219887 8.098918 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670808 12.634145 0.000000 10 C 3.222644 2.980634 4.501282 10.366710 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394842 1.545835 13 C 4.666824 3.413789 4.407093 11.812872 1.534895 14 C 3.026739 5.387655 7.028656 10.100156 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506866 4.293174 4.675512 12.903352 2.568647 17 C 5.500781 3.694419 4.729780 12.216775 2.550087 18 C 1.380419 6.004568 7.746934 6.860199 4.439605 19 C 6.837162 5.211065 5.222599 14.203282 3.858652 20 C 6.833222 4.715175 5.267836 13.572740 3.841501 21 C 6.035779 2.196547 1.321441 12.223755 3.607117 22 C 2.310345 6.499836 7.948103 7.763300 4.817950 23 C 7.385057 5.360195 5.476416 14.483162 4.324182 24 C 2.458987 6.711189 8.584839 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696625 4.131091 26 C 3.742799 7.899337 9.661399 4.826413 6.834963 27 C 2.834354 6.492478 8.547557 4.827817 5.598399 28 C 4.877160 8.749871 10.577841 3.505768 7.930680 29 C 4.217640 7.498859 9.567424 3.506602 6.889060 30 C 5.070201 8.573675 10.537613 2.591244 7.957283 31 C 6.469863 9.704577 11.673146 1.157465 9.278296 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945200 2.741993 4.156931 9.416531 2.159467 34 H 4.039387 3.306868 3.916439 11.073483 2.190109 35 H 2.798505 5.294896 7.175590 9.317537 2.829826 36 H 4.063077 5.511920 6.989039 11.063080 2.770563 37 H 3.260640 6.391976 7.985923 10.147344 3.500255 38 H 3.785167 1.939528 4.073109 9.695237 1.941837 39 H 5.283144 3.548273 4.969618 11.525021 2.716205 40 H 7.563693 6.044639 5.772681 15.036532 4.718822 41 H 7.581041 5.292644 5.856665 13.993383 4.713444 42 H 6.381443 3.225870 2.149558 12.822541 4.015816 43 H 3.352698 7.361569 8.691943 7.729668 5.837563 44 H 7.104138 2.100440 2.149791 11.865734 4.966003 45 H 4.102065 8.321287 9.927688 5.627697 7.128950 46 H 2.454157 5.734769 7.876311 5.645876 4.812131 47 H 5.842129 9.705184 11.457059 3.487609 8.911058 48 H 4.846323 7.621447 9.751952 3.488861 7.211339 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823989 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435022 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943723 5.557895 7.046800 5.336506 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168893 6.702284 8.340926 6.600401 4.727597 27 C 5.221934 5.789642 7.053484 5.390239 4.121436 28 C 7.359264 7.823424 9.441744 7.676897 5.974098 29 C 6.582507 7.054520 8.321393 6.660286 5.505285 30 C 7.540191 7.980320 9.436514 7.705974 6.302365 31 C 8.919210 9.304567 10.739040 9.017140 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181709 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651253 4.959475 40 H 5.136660 5.075877 3.422148 5.617404 6.451576 41 H 5.627215 5.708557 3.420823 5.398478 7.033817 42 H 5.097119 2.872669 3.943429 6.407549 5.614298 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998829 45 H 6.352820 6.887927 8.610015 6.898655 4.855077 46 H 4.569964 5.179296 6.204804 4.639637 3.714094 47 H 8.297604 8.730598 10.426656 8.647372 6.869666 48 H 7.045081 7.476981 8.566706 6.994254 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310910 6.813599 4.518752 4.991482 22 C 6.653452 7.303323 1.365162 8.000748 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908484 7.807558 1.474511 9.259002 9.174061 25 C 4.884928 4.335532 7.259158 5.552321 5.060299 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102185 7.584428 2.482817 9.406187 8.956631 28 C 10.312637 10.156691 3.777598 11.669495 11.532987 29 C 9.421284 8.751569 3.760971 10.708815 10.114362 30 C 10.451524 9.975823 4.268980 11.775848 11.350083 31 C 11.800743 11.197006 5.702742 13.111172 12.562360 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621854 5.458313 5.741267 34 H 2.886229 4.123278 4.772274 4.158205 5.112106 35 H 4.556615 3.852613 4.095673 5.578575 5.003824 36 H 3.369191 3.012594 5.347120 4.151960 3.854503 37 H 4.537840 4.636412 4.297594 5.499075 5.579844 38 H 4.018977 2.901428 4.941877 5.074519 4.220425 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700248 4.808452 7.077988 4.385749 5.369803 43 H 7.572999 8.342653 2.208949 8.908593 9.588879 44 H 5.769254 4.883562 7.970892 6.332158 5.513937 45 H 9.243957 9.555124 2.738252 10.607670 10.889874 46 H 7.337900 6.623296 2.669538 8.598777 7.985540 47 H 11.244595 11.186993 4.651642 12.609341 12.561419 48 H 9.757904 8.831088 4.627893 10.992483 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059405 8.842053 0.000000 24 C 7.796845 2.536422 9.799523 0.000000 25 C 2.090657 7.685057 5.603402 7.941573 0.000000 26 C 8.858005 3.024204 11.097964 1.399388 9.079894 27 C 7.926431 3.767810 9.757179 1.398642 7.711960 28 C 9.884297 4.405456 12.201772 2.419770 9.893000 29 C 9.055997 4.948763 10.991060 2.419813 8.649368 30 C 9.976876 5.208546 12.156854 2.794630 9.699908 31 C 11.201764 6.618675 13.431963 4.228409 10.773472 32 H 4.947220 4.215793 4.824630 5.691174 6.037783 33 H 3.195664 3.839067 6.118456 4.637748 3.873897 34 H 2.645965 4.605474 5.097896 6.031641 4.138473 35 H 6.406645 4.861295 5.736620 4.900055 6.528372 36 H 6.159568 5.777532 4.329357 6.398920 6.583051 37 H 7.008453 4.625877 5.935973 5.362748 7.594564 38 H 3.697149 5.684937 5.120542 5.623551 3.160193 39 H 4.698342 7.295133 3.367642 7.440013 4.283000 40 H 5.025319 8.494586 2.159903 9.968124 6.297053 41 H 5.777240 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936324 5.163059 8.177385 3.149564 43 H 7.617152 1.079287 9.813015 2.940813 8.493914 44 H 3.135119 8.509979 6.189963 8.513120 1.080679 45 H 9.031724 2.727612 11.339838 2.159959 9.481555 46 H 7.302339 4.030904 8.852351 2.142500 6.975266 47 H 10.748564 5.065559 13.191732 3.402125 10.819561 48 H 9.362588 5.889198 11.143594 3.402376 8.723591 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731774 4.917635 6.823768 6.153574 7.008330 34 H 7.067701 6.470534 8.280227 7.775365 8.595845 35 H 6.224286 4.701956 7.166605 5.886426 7.024684 36 H 7.680935 6.375551 8.741105 7.614156 8.715066 37 H 6.504498 5.571595 7.605654 6.821231 7.746796 38 H 6.955614 5.255144 7.803162 6.327467 7.532597 39 H 8.826255 7.037805 9.711300 8.112415 9.396691 40 H 11.132484 10.224391 12.368128 11.554376 12.564774 41 H 11.230630 9.507903 12.165845 10.588784 11.876851 42 H 9.167934 8.470879 10.274688 9.656067 10.499826 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651637 8.133057 10.353594 8.948757 10.033908 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327270 3.265165 0.000000 34 H 9.959632 2.608902 1.777350 0.000000 35 H 8.271468 3.056879 4.254527 4.738788 0.000000 36 H 9.999293 2.498746 4.718844 4.533596 1.773681 37 H 9.061964 2.475384 4.855803 4.874970 1.772259 38 H 8.700253 4.038326 2.603663 3.470057 3.477681 39 H 10.548643 4.311491 4.531879 4.585638 3.549692 40 H 13.927016 4.477942 6.132911 4.635489 6.447296 41 H 13.026647 5.789063 6.596795 6.113126 5.568040 42 H 11.771210 4.910171 3.575965 2.545160 6.840905 43 H 6.623869 5.149574 4.681488 5.390042 5.915652 44 H 11.009830 6.969150 4.770590 5.190581 7.126344 45 H 4.580013 6.836091 5.939909 7.091074 6.682265 46 H 4.595033 5.574947 4.423390 5.960541 3.854230 47 H 2.673218 8.949864 7.714391 9.121531 8.182246 48 H 2.673265 8.047483 6.637800 8.294717 6.107494 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163256 4.707227 2.416141 0.000000 40 H 4.955243 6.143328 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770827 2.497655 4.292754 42 H 6.428779 7.184706 4.526898 5.369513 4.672745 43 H 6.811777 5.584844 6.680565 8.355613 9.334178 44 H 7.266024 8.341989 3.683773 4.666419 7.111652 45 H 7.984716 6.706421 7.484888 9.329379 11.167909 46 H 5.552118 4.969929 4.337128 6.019855 9.470251 47 H 9.723136 8.513995 8.835233 10.768343 13.269627 48 H 7.863738 7.240214 6.406055 8.085246 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484358 7.601758 0.000000 44 H 5.792653 4.165204 9.321245 0.000000 45 H 11.664992 9.218091 2.253671 10.135887 0.000000 46 H 8.490701 7.914078 4.778580 7.370132 4.288527 47 H 13.215803 11.090477 4.696739 11.287925 2.452413 48 H 10.533791 10.054208 6.327490 8.902301 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990916786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1657. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000690 -0.000002801 -0.000001951 2 9 0.000000449 -0.000002169 -0.000000323 3 9 -0.000000301 0.000001308 0.000000346 4 8 -0.000000238 0.000001393 0.000000620 5 7 -0.000000009 -0.000000973 0.000003051 6 7 0.000000126 -0.000000147 -0.000001504 7 7 -0.000000153 0.000000493 0.000003403 8 7 0.000000119 -0.000001162 0.000005186 9 7 -0.000000488 0.000002142 -0.000000577 10 6 -0.000000087 0.000000018 0.000000123 11 6 0.000000045 -0.000000305 -0.000001609 12 6 0.000000273 -0.000001409 0.000001306 13 6 -0.000000109 0.000000395 0.000000374 14 6 -0.000000125 0.000001047 -0.000002597 15 6 0.000000232 -0.000001124 -0.000001616 16 6 0.000000130 -0.000000657 -0.000000273 17 6 -0.000000329 0.000001868 0.000000616 18 6 0.000000284 -0.000001104 -0.000001484 19 6 0.000000068 -0.000000452 -0.000000066 20 6 -0.000000450 0.000002200 0.000000578 21 6 0.000000049 -0.000001460 0.000003831 22 6 0.000000518 -0.000002745 -0.000001978 23 6 -0.000000141 0.000000988 0.000000466 24 6 0.000000144 -0.000000433 -0.000001403 25 6 -0.000000276 0.000000382 0.000005008 26 6 0.000000250 -0.000001242 -0.000001731 27 6 -0.000000184 0.000001019 -0.000000819 28 6 0.000000147 -0.000000551 -0.000001505 29 6 -0.000000318 0.000001718 -0.000000753 30 6 -0.000000233 0.000000874 -0.000000916 31 6 -0.000000021 0.000001721 -0.000000941 32 1 0.000000281 -0.000001271 -0.000001845 33 1 0.000000264 -0.000001327 0.000001372 34 1 0.000000394 -0.000002291 0.000000991 35 1 -0.000000282 0.000001906 -0.000002299 36 1 -0.000000182 0.000001466 -0.000002595 37 1 0.000000021 0.000000647 -0.000003813 38 1 -0.000000347 0.000001512 0.000001720 39 1 -0.000000570 0.000002781 0.000000753 40 1 0.000000278 -0.000001361 -0.000000263 41 1 -0.000000653 0.000003337 0.000000859 42 1 0.000000456 -0.000002794 0.000003429 43 1 0.000000707 -0.000003568 -0.000002173 44 1 -0.000000411 0.000001157 0.000005861 45 1 0.000000524 -0.000002376 -0.000002129 46 1 -0.000000314 0.000001650 -0.000000667 47 1 0.000000294 -0.000001176 -0.000001771 48 1 -0.000000522 0.000002871 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000071 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= 1.82D-12 DEPred=-6.45D-12 R=-2.82D-01 Trust test=-2.82D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.11432215D-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= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90343 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 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-0.97964 D11 1.10998 0.00000 0.00000 0.00001 0.00001 1.10999 D12 -3.11383 -0.00000 0.00000 0.00001 0.00001 -3.11382 D13 2.12968 0.00000 0.00000 0.00002 0.00002 2.12970 D14 -2.06387 0.00000 0.00000 0.00001 0.00001 -2.06385 D15 -0.00449 -0.00000 0.00000 0.00001 0.00001 -0.00448 D16 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11645 -0.00000 0.00000 -0.00001 -0.00001 -3.11645 D19 0.03061 -0.00000 0.00000 -0.00001 -0.00001 0.03061 D20 -0.00667 -0.00000 0.00000 0.00000 0.00000 -0.00667 D21 -3.11997 -0.00000 0.00000 -0.00001 -0.00001 -3.11998 D22 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D24 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 0.00000 0.00000 0.00000 -0.91215 D31 1.25636 0.00000 0.00000 0.00000 0.00000 1.25637 D32 -2.97870 -0.00000 0.00000 0.00000 0.00000 -2.97869 D33 -2.98154 -0.00000 0.00000 0.00000 0.00000 -2.98154 D34 -0.81303 0.00000 0.00000 0.00001 0.00001 -0.81302 D35 1.23510 -0.00000 0.00000 0.00001 0.00001 1.23510 D36 1.18126 0.00000 0.00000 0.00000 0.00000 1.18126 D37 -2.93341 0.00000 0.00000 0.00000 0.00000 -2.93341 D38 -0.88529 -0.00000 0.00000 0.00000 0.00000 -0.88528 D39 1.16857 0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 0.00000 0.00000 0.00000 0.00000 -0.91750 D41 -3.01943 0.00000 0.00000 0.00000 0.00000 -3.01942 D42 -3.06437 0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14137 0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 -0.00000 -0.98713 D53 2.15926 0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 0.00000 -0.00000 -0.00000 -0.97770 D56 -3.06678 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D57 -1.07383 0.00000 0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 0.00000 0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 0.00000 0.00000 -0.00001 -0.00001 1.01722 D60 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D61 1.06141 -0.00000 0.00000 -0.00000 -0.00000 1.06140 D62 -1.02768 -0.00000 0.00000 -0.00000 -0.00000 -1.02769 D63 1.94439 -0.00000 0.00000 -0.00002 -0.00002 1.94437 D64 -1.22741 -0.00000 0.00000 -0.00001 -0.00001 -1.22742 D65 -2.15642 -0.00000 0.00000 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0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00001 -0.00001 -3.13378 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03204 -0.00000 0.00000 -0.00010 -0.00010 -3.03214 D90 0.11024 -0.00000 0.00000 -0.00010 -0.00010 0.11013 D91 0.11476 -0.00000 0.00000 -0.00011 -0.00011 0.11465 D92 -3.02615 -0.00000 0.00000 -0.00011 -0.00011 -3.02626 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00001 -0.00001 0.01304 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12922 -0.00000 0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00287 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 0.00001 0.00001 3.13163 D112 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-6.476886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748000 -1.742077 2.564944 2 9 0 -3.544088 -1.096344 1.742053 3 9 0 -7.012067 -1.095452 -1.396307 4 8 0 -0.865239 0.259289 -1.277707 5 7 0 -2.115879 2.041377 0.698037 6 7 0 1.541447 -1.027593 0.241441 7 7 0 -1.825229 2.732970 -0.428525 8 7 0 -3.466577 3.760628 0.715412 9 7 0 8.631484 0.989028 -1.646314 10 6 0 -1.554567 -0.222005 -0.147398 11 6 0 -0.891106 -1.573623 0.259065 12 6 0 -1.418867 0.803643 1.001183 13 6 0 -3.034126 -0.459182 -0.479895 14 6 0 -0.807390 -2.533701 -0.931479 15 6 0 0.474804 -1.398866 0.874040 16 6 0 -3.958744 -0.882460 0.470399 17 6 0 -3.520405 -0.262393 -1.771217 18 6 0 2.647327 -0.984033 1.066482 19 6 0 -5.295152 -1.103974 0.198058 20 6 0 -4.854923 -0.471486 -2.097405 21 6 0 -3.096826 2.668736 1.361372 22 6 0 2.403773 -1.338302 2.362183 23 6 0 -5.719131 -0.888637 -1.101628 24 6 0 3.943466 -0.568812 0.499209 25 6 0 -2.662915 3.751184 -0.373816 26 6 0 5.124068 -0.627785 1.248201 27 6 0 4.002252 -0.102913 -0.818243 28 6 0 6.330471 -0.227757 0.702128 29 6 0 5.204199 0.298753 -1.375192 30 6 0 6.375568 0.238871 -0.615460 31 6 0 7.623724 0.653791 -1.186139 32 1 0 -1.536244 -2.013705 1.023156 33 1 0 -0.361595 1.030397 1.145506 34 1 0 -1.833005 0.414621 1.929562 35 1 0 -0.149579 -2.126506 -1.698781 36 1 0 -1.795144 -2.698571 -1.365912 37 1 0 -0.410376 -3.497896 -0.606914 38 1 0 -1.056876 1.213283 -1.356936 39 1 0 -2.821404 0.056202 -2.533924 40 1 0 -5.975923 -1.431752 0.973044 41 1 0 -5.224429 -0.316756 -3.103693 42 1 0 -3.499189 2.303490 2.295376 43 1 0 3.089942 -1.379089 3.194269 44 1 0 -2.689104 4.508837 -1.143974 45 1 0 5.108111 -0.995626 2.267501 46 1 0 3.089311 -0.059206 -1.398427 47 1 0 7.239620 -0.277833 1.289874 48 1 0 5.240131 0.660058 -2.396426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417708 0.000000 3 F 8.736606 4.677199 0.000000 4 O 4.623200 4.258278 6.295466 0.000000 5 N 5.099183 3.602089 6.180504 2.939983 0.000000 6 N 2.557091 5.302757 8.709158 3.123461 4.796153 7 N 5.967278 4.725413 6.518950 2.785999 1.353484 8 N 7.173785 4.964894 6.372706 4.795713 2.186438 9 N 9.345745 12.809151 15.783797 9.531848 11.050304 10 C 3.869009 2.879703 5.666303 1.408693 2.480469 11 C 2.834101 3.076583 6.358857 2.392050 3.842003 12 C 3.690712 2.945403 6.374826 2.407523 1.452483 13 C 5.022085 2.367085 4.131425 2.420078 2.912644 14 C 3.907797 4.086966 6.386130 2.814963 5.029792 15 C 1.746879 4.122676 7.829418 3.029061 4.310207 16 C 5.222978 1.354545 3.585072 3.732190 3.463639 17 C 6.261872 3.610970 3.609189 2.750566 3.657495 18 C 2.535245 6.229176 9.969034 4.402180 5.654819 19 C 6.521427 2.334567 2.343047 4.864207 4.500110 20 C 7.398963 4.104897 2.352476 4.138058 4.650951 21 C 5.973822 3.810615 6.091224 4.213093 1.340094 22 C 1.716313 5.984994 10.141167 5.146604 5.883779 23 C 7.483040 3.586151 1.342123 4.990892 4.980683 24 C 3.981810 7.608312 11.130770 5.192959 6.600626 25 C 7.102575 5.362080 6.591699 4.030135 2.090827 26 C 4.703768 8.694848 12.429719 6.560404 7.735886 27 C 4.972220 8.030521 11.074047 4.902526 6.657973 28 C 6.076778 9.967086 13.534388 7.478984 8.745845 29 C 6.288671 9.391275 12.295585 6.070349 7.805034 30 C 6.760818 10.283008 13.476607 7.271057 8.779463 31 C 8.190628 11.677213 14.741452 8.498617 10.016754 32 H 2.769235 2.321594 6.056536 3.303138 4.109180 33 H 3.306451 3.873908 7.430265 2.592340 2.073601 34 H 3.422958 2.290411 6.337540 3.353696 2.059856 35 H 4.374104 4.941991 6.946101 2.526162 5.194451 36 H 4.778503 3.909653 5.457765 3.101845 5.179755 37 H 3.805971 4.594045 7.069456 3.843605 5.940974 38 H 5.231909 4.596122 6.387184 0.976271 2.455634 39 H 6.478650 4.487161 4.492453 2.333647 3.858012 40 H 6.916761 2.572488 2.607780 5.834775 5.199827 41 H 8.356728 5.187732 2.591753 4.761155 5.447663 42 H 5.871788 3.444859 6.125491 4.887062 2.129259 43 H 2.452041 6.797002 11.099749 6.190825 6.710539 44 H 8.040130 6.362249 7.082355 4.626341 3.132084 45 H 4.433535 8.668725 12.662235 7.058628 7.992036 46 H 4.901235 7.412169 10.154390 3.969190 5.991795 47 H 6.775762 10.824177 14.525656 8.518786 9.656830 48 H 7.110885 9.867850 12.417665 6.219942 8.099050 6 7 8 9 10 6 N 0.000000 7 N 5.091679 0.000000 8 N 6.944927 2.249154 0.000000 9 N 7.609140 10.670857 12.634183 0.000000 10 C 3.222649 2.980632 4.501287 10.366725 0.000000 11 C 2.493145 4.460057 5.941005 10.043773 1.559572 12 C 3.562877 2.435467 3.608122 10.394862 1.545835 13 C 4.666828 3.413781 4.407104 11.812887 1.534894 14 C 3.026737 5.387652 7.028663 10.100146 2.552841 15 C 1.294508 4.904987 6.494615 8.864854 2.558649 16 C 5.506867 4.293167 4.675524 12.903363 2.568646 17 C 5.500788 3.694408 4.729791 12.216794 2.550086 18 C 1.380420 6.004574 7.746927 6.860201 4.439606 19 C 6.837163 5.211057 5.222614 14.203294 3.858651 20 C 6.833228 4.715162 5.267849 13.572758 3.841500 21 C 6.035782 2.196546 1.321441 12.223782 3.607122 22 C 2.310344 6.499828 7.948078 7.763304 4.817942 23 C 7.385061 5.360184 5.476431 14.483178 4.324181 24 C 2.458987 6.711207 8.584842 5.385875 5.546777 25 C 6.394678 1.319648 1.353654 11.696675 4.131093 26 C 3.742805 7.899292 9.661326 4.826413 6.834949 27 C 2.834347 6.492584 8.547657 4.827818 5.598433 28 C 4.877163 8.749841 10.577785 3.505767 7.930672 29 C 4.217636 7.498964 9.567526 3.506603 6.889092 30 C 5.070201 8.573713 10.537638 2.591245 7.957295 31 C 6.469863 9.704622 11.673179 1.157465 9.278309 32 H 3.325008 4.972103 6.096212 10.932757 2.140261 33 H 2.945203 2.741998 4.156929 9.416551 2.159466 34 H 4.039388 3.306868 3.916437 11.073498 2.190110 35 H 2.798507 5.294891 7.175595 9.317530 2.829825 36 H 4.063076 5.511918 6.989052 11.063073 2.770566 37 H 3.260631 6.391973 7.985930 10.147318 3.500255 38 H 3.785183 1.939527 4.073114 9.695274 1.941837 39 H 5.283156 3.548261 4.969628 11.525045 2.716207 40 H 7.563692 6.044631 5.772695 15.036540 4.718820 41 H 7.581048 5.292629 5.856678 13.993404 4.713443 42 H 6.381439 3.225869 2.149558 12.822556 4.015822 43 H 3.352698 7.361561 8.691914 7.729677 5.837555 44 H 7.104153 2.100441 2.149790 11.865795 4.966005 45 H 4.102077 8.321190 9.927548 5.627695 7.128921 46 H 2.454144 5.734951 7.876491 5.645877 4.812191 47 H 5.842134 9.705119 11.456955 3.487609 8.911038 48 H 4.846316 7.621608 9.752119 3.488863 7.211386 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823989 4.481735 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676962 4.442295 5.911485 4.281167 2.220130 19 C 4.429437 4.394269 2.446961 4.843551 5.816899 20 C 4.741256 4.799342 2.435528 4.689845 6.172157 21 C 4.906923 2.534532 3.630160 6.128951 5.435018 22 C 3.915956 4.588336 6.198467 4.752762 2.437038 23 C 5.062659 5.077193 2.789307 5.182701 6.521382 24 C 4.943723 5.557897 7.046804 5.336505 3.586238 25 C 5.647426 3.482280 4.228029 6.576758 6.158364 26 C 6.168900 6.702239 8.340916 6.600433 4.727602 27 C 5.221928 5.789705 7.053511 5.390195 4.121432 28 C 7.359269 7.823392 9.441738 7.676920 5.974101 29 C 6.582502 7.054579 8.321419 6.660246 5.505282 30 C 7.540192 7.980334 9.436525 7.705966 6.302366 31 C 8.919211 9.304584 10.739052 9.017130 7.717823 32 H 1.092570 2.819877 2.630466 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149144 2.583520 34 H 2.762399 1.088455 2.830496 4.234389 3.119109 35 H 2.165342 4.181707 3.547713 1.089622 2.745674 36 H 2.173325 4.243845 2.708315 1.091592 3.443731 37 H 2.164219 4.701730 4.016713 1.092077 2.717111 38 H 3.225800 2.420654 2.734201 3.779305 3.761199 39 H 3.766055 3.875920 2.128358 3.651258 4.959479 40 H 5.136658 5.075878 3.422148 5.617405 6.451571 41 H 5.627214 5.708555 3.420823 5.398481 7.033817 42 H 5.097123 2.872667 3.943446 6.407558 5.614290 43 H 4.949951 5.468392 7.200689 5.791729 3.496112 44 H 6.495971 4.465833 5.024067 7.292692 6.998832 45 H 6.352835 6.887843 8.609994 6.898718 4.855087 46 H 4.569952 5.179412 6.204849 4.639552 3.714087 47 H 8.297612 8.730541 10.426640 8.647411 6.869671 48 H 7.045072 7.477073 8.566744 6.994188 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827461 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158226 2.421363 0.000000 21 C 3.761346 4.310922 6.813588 4.518769 4.991496 22 C 6.653440 7.303318 1.365162 8.000737 8.563175 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807567 1.474510 9.259004 9.174068 25 C 4.884929 4.335531 7.259160 5.552322 5.060297 26 C 9.119612 9.163914 2.508820 10.482829 10.526053 27 C 8.102206 7.584455 2.482817 9.406206 8.956654 28 C 10.312627 10.156692 3.777599 11.669488 11.532989 29 C 9.421306 8.751597 3.760971 10.708835 10.114386 30 C 10.451530 9.975837 4.268981 11.775855 11.350097 31 C 11.800752 11.197023 5.702744 13.111182 12.562376 32 H 2.730157 3.848702 4.308639 3.954464 4.809363 33 H 4.129682 4.489618 3.621848 5.458314 5.741266 34 H 2.886234 4.123280 4.772265 4.158209 5.112108 35 H 4.556614 3.852614 4.095682 5.578575 5.003825 36 H 3.369193 3.012600 5.347124 4.151964 3.854509 37 H 4.537843 4.636417 4.297593 5.499080 5.579850 38 H 4.018971 2.901418 4.941889 5.074513 4.220416 39 H 3.346728 1.082510 6.629633 3.863828 2.145741 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833551 2.163826 8.933094 3.395037 1.083093 42 H 3.700272 4.808471 7.077969 4.385777 5.369826 43 H 7.572984 8.342647 2.208950 8.908579 9.588871 44 H 5.769252 4.883558 7.970899 6.332156 5.513930 45 H 9.243931 9.555113 2.738255 10.607650 10.889867 46 H 7.337938 6.623338 2.669537 8.598810 7.985574 47 H 11.244576 11.186987 4.651643 12.609326 12.561415 48 H 9.757938 8.831126 4.627893 10.992513 10.162673 21 22 23 24 25 21 C 0.000000 22 C 6.878558 0.000000 23 C 5.059422 8.842044 0.000000 24 C 7.796842 2.536423 9.799527 0.000000 25 C 2.090657 7.685043 5.603401 7.941587 0.000000 26 C 8.857932 3.024202 11.097959 1.399388 9.079835 27 C 7.926517 3.767815 9.757199 1.398642 7.712070 28 C 9.884240 4.405457 12.201770 2.419770 9.892958 29 C 9.056082 4.948768 10.991081 2.419814 8.649481 30 C 9.976891 5.208550 12.156865 2.794631 9.699944 31 C 11.201786 6.618679 13.431976 4.228411 10.773516 32 H 4.947227 4.215791 4.824627 5.691174 6.037786 33 H 3.195660 3.839049 6.118455 4.637749 3.873899 34 H 2.645963 4.605451 5.097899 6.031638 4.138472 35 H 6.406649 4.861306 5.736621 4.900060 6.528372 36 H 6.159581 5.777536 4.329363 6.398921 6.583056 37 H 7.008460 4.625885 5.935979 5.362740 7.594565 38 H 3.697153 5.684937 5.120534 5.623571 3.160195 39 H 4.698353 7.295134 3.367642 7.440027 4.282999 40 H 5.025336 8.494571 2.159903 9.968122 6.297054 41 H 5.777253 9.439747 2.140103 9.853666 5.528266 42 H 1.080585 6.936286 5.163086 8.177373 3.149565 43 H 7.617119 1.079287 9.813004 2.940816 8.493898 44 H 3.135118 8.509968 6.189958 8.513139 1.080679 45 H 9.031590 2.727607 11.339826 2.159960 9.481435 46 H 7.302496 4.030910 8.852383 2.142499 6.975457 47 H 10.748466 5.065557 13.191724 3.402125 10.819475 48 H 9.362729 5.889204 11.143625 3.402377 8.723769 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717086 3.717931 2.452587 2.452732 1.433780 32 H 6.806701 6.141402 8.073282 7.518851 8.387845 33 H 5.731720 4.917709 6.823729 6.153640 7.008343 34 H 7.067654 6.470587 8.280192 7.775414 8.595853 35 H 6.224325 4.701911 7.166635 5.886385 7.024681 36 H 7.680966 6.375514 8.741129 7.614121 8.715061 37 H 6.504541 5.571521 7.605683 6.821161 7.746776 38 H 6.955597 5.255219 7.803155 6.327539 7.532628 39 H 8.826258 7.037837 9.711307 8.112447 9.396711 40 H 11.132470 10.224407 12.368118 11.554393 12.564779 41 H 11.230633 9.507926 12.165850 10.588808 11.876867 42 H 9.167852 8.470951 10.274622 9.656138 10.499831 43 H 2.913642 4.308270 4.247041 5.307091 5.284617 44 H 9.651582 8.133178 10.353557 8.948883 10.033953 45 H 1.083760 3.397305 2.129361 3.867023 3.382587 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327287 3.265169 0.000000 34 H 9.959644 2.608908 1.777350 0.000000 35 H 8.271462 3.056879 4.254522 4.738790 0.000000 36 H 9.999286 2.498743 4.718844 4.533602 1.773681 37 H 9.061940 2.475385 4.855800 4.874974 1.772258 38 H 8.700288 4.038326 2.603666 3.470058 3.477677 39 H 10.548665 4.311493 4.531879 4.585641 3.549694 40 H 13.927023 4.477938 6.132912 4.635493 6.447296 41 H 13.026665 5.789061 6.596793 6.113128 5.568041 42 H 11.771221 4.910179 3.575956 2.545155 6.840910 43 H 6.623878 5.149570 4.681470 5.390017 5.915663 44 H 11.009885 6.969153 4.770593 5.190581 7.126344 45 H 4.580013 6.836106 5.939809 7.090987 6.682335 46 H 4.595034 5.574934 4.423526 5.960639 3.854134 47 H 2.673219 8.949871 7.714323 9.121470 8.182293 48 H 2.673266 8.047472 6.637903 8.294797 6.107423 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814114 0.000000 39 H 3.163264 4.707232 2.416133 0.000000 40 H 4.955246 6.143332 6.051615 4.946092 0.000000 41 H 4.522491 6.287183 4.770816 2.497652 4.292755 42 H 6.428796 7.184715 4.526901 5.369528 4.672773 43 H 6.811781 5.584851 6.680566 8.355613 9.334159 44 H 7.266028 8.341990 3.683775 4.666414 7.111649 45 H 7.984776 6.706513 7.484844 9.329375 11.167885 46 H 5.552045 4.969797 4.337258 6.019902 9.470281 47 H 9.723175 8.514050 8.835206 10.768344 13.269608 48 H 7.863678 7.240107 6.406160 8.085289 11.896590 41 42 43 44 45 41 H 0.000000 42 H 6.244365 0.000000 43 H 10.484353 7.601713 0.000000 44 H 5.792644 4.165204 9.321234 0.000000 45 H 11.664990 9.217948 2.253653 10.135770 0.000000 46 H 8.490732 7.914218 4.778593 7.370335 4.288528 47 H 13.215804 11.090369 4.696735 11.287842 2.452410 48 H 10.533822 10.054332 6.327504 8.902499 4.950852 46 47 48 46 H 0.000000 47 H 4.949730 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2987090846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3407 3226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000430 -0.000003070 -0.000002540 2 9 0.000000374 -0.000002069 -0.000000541 3 9 -0.000000076 0.000001314 0.000000466 4 8 -0.000000308 0.000001333 0.000000384 5 7 -0.000000264 -0.000001102 0.000003238 6 7 0.000000487 -0.000000329 -0.000001369 7 7 0.000000397 0.000000468 0.000003091 8 7 0.000000221 -0.000001210 0.000005015 9 7 -0.000000292 0.000002226 -0.000000768 10 6 0.000000208 0.000000302 0.000000235 11 6 0.000000162 -0.000000465 -0.000001244 12 6 0.000000119 -0.000000959 0.000001242 13 6 -0.000000169 0.000000508 -0.000000337 14 6 -0.000000005 0.000000745 -0.000002933 15 6 0.000000138 -0.000000894 -0.000001014 16 6 -0.000000280 -0.000000970 0.000000615 17 6 -0.000000481 0.000001919 0.000000468 18 6 -0.000000400 -0.000001287 -0.000002038 19 6 0.000000539 -0.000000414 0.000000352 20 6 -0.000000579 0.000002120 0.000000798 21 6 0.000000228 -0.000001757 0.000003994 22 6 0.000000813 -0.000002474 -0.000001514 23 6 -0.000000388 0.000001144 -0.000000366 24 6 0.000000382 -0.000000395 -0.000001334 25 6 -0.000000687 0.000000425 0.000005363 26 6 0.000000619 -0.000001249 -0.000001641 27 6 -0.000000216 0.000001250 -0.000001343 28 6 0.000000018 -0.000000739 -0.000001212 29 6 -0.000000257 0.000001711 -0.000000449 30 6 -0.000000072 0.000001059 -0.000001480 31 6 -0.000000653 0.000001480 -0.000000427 32 1 0.000000380 -0.000001176 -0.000001896 33 1 0.000000161 -0.000001315 0.000001365 34 1 0.000000343 -0.000002397 0.000000929 35 1 -0.000000318 0.000001983 -0.000002236 36 1 -0.000000147 0.000001510 -0.000002563 37 1 -0.000000097 0.000000719 -0.000003755 38 1 -0.000000234 0.000001570 0.000001758 39 1 -0.000000432 0.000002727 0.000000902 40 1 0.000000186 -0.000001391 -0.000000264 41 1 -0.000000719 0.000003308 0.000000861 42 1 0.000000337 -0.000002682 0.000003470 43 1 0.000000849 -0.000003540 -0.000002174 44 1 -0.000000323 0.000001124 0.000005738 45 1 0.000000497 -0.000002451 -0.000002190 46 1 -0.000000247 0.000001687 -0.000000543 47 1 0.000000333 -0.000001241 -0.000001792 48 1 -0.000000578 0.000002944 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005738 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000117 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= 8.32D-11 DEPred=-6.48D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.14482270D-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: 0.57083 0.42917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63014 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 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0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.193196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742078 2.564952 2 9 0 -3.544092 -1.096331 1.742058 3 9 0 -7.012065 -1.095456 -1.396309 4 8 0 -0.865236 0.259281 -1.277706 5 7 0 -2.115878 2.041379 0.698028 6 7 0 1.541446 -1.027592 0.241448 7 7 0 -1.825221 2.732970 -0.428534 8 7 0 -3.466581 3.760627 0.715386 9 7 0 8.631477 0.989041 -1.646316 10 6 0 -1.554566 -0.222006 -0.147395 11 6 0 -0.891107 -1.573623 0.259076 12 6 0 -1.418868 0.803647 1.001181 13 6 0 -3.034125 -0.459183 -0.479894 14 6 0 -0.807391 -2.533708 -0.931462 15 6 0 0.474804 -1.398864 0.874050 16 6 0 -3.958745 -0.882455 0.470402 17 6 0 -3.520401 -0.262403 -1.771218 18 6 0 2.647328 -0.984034 1.066485 19 6 0 -5.295153 -1.103970 0.198060 20 6 0 -4.854919 -0.471496 -2.097407 21 6 0 -3.096833 2.668738 1.361352 22 6 0 2.403777 -1.338302 2.362187 23 6 0 -5.719129 -0.888640 -1.101629 24 6 0 3.943465 -0.568812 0.499210 25 6 0 -2.662910 3.751181 -0.373835 26 6 0 5.124078 -0.627835 1.248182 27 6 0 4.002240 -0.102861 -0.818225 28 6 0 6.330479 -0.227803 0.702110 29 6 0 5.204186 0.298808 -1.375174 30 6 0 6.375565 0.238878 -0.615461 31 6 0 7.623718 0.653801 -1.186140 32 1 0 -1.536245 -2.013698 1.023170 33 1 0 -0.361596 1.030402 1.145506 34 1 0 -1.833008 0.414629 1.929561 35 1 0 -0.149578 -2.126519 -1.698766 36 1 0 -1.795145 -2.698577 -1.365896 37 1 0 -0.410382 -3.497902 -0.606891 38 1 0 -1.056867 1.213276 -1.356937 39 1 0 -2.821398 0.056187 -2.533924 40 1 0 -5.975926 -1.431742 0.973046 41 1 0 -5.224424 -0.316772 -3.103696 42 1 0 -3.499203 2.303495 2.295355 43 1 0 3.089950 -1.379086 3.194272 44 1 0 -2.689094 4.508831 -1.143997 45 1 0 5.108129 -0.995721 2.267467 46 1 0 3.089291 -0.059117 -1.398394 47 1 0 7.239636 -0.277919 1.289839 48 1 0 5.240109 0.660155 -2.396394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623203 4.258278 6.295466 0.000000 5 N 5.099194 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709156 3.123458 4.796152 7 N 5.967285 4.725414 6.518956 2.786000 1.353484 8 N 7.173798 4.964887 6.372696 4.795710 2.186438 9 N 9.345743 12.809150 15.783790 9.531840 11.050294 10 C 3.869015 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842003 12 C 3.690722 2.945402 6.374825 2.407524 1.452483 13 C 5.022092 2.367086 4.131424 2.420078 2.912643 14 C 3.907793 4.086967 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829419 3.029061 4.310208 16 C 5.222986 1.354544 3.585071 3.732191 3.463637 17 C 6.261876 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969034 4.402178 5.654823 19 C 6.521435 2.334567 2.343047 4.864207 4.500108 20 C 7.398968 4.104898 2.352476 4.138058 4.650951 21 C 5.973837 3.810607 6.091214 4.213091 1.340094 22 C 1.716313 5.985003 10.141171 5.146605 5.883788 23 C 7.483047 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130768 5.192954 6.600626 25 C 7.102584 5.362077 6.591699 4.030134 2.090827 26 C 4.703768 8.694859 12.429721 6.560409 7.735912 27 C 4.972219 8.030514 11.074039 4.902508 6.657940 28 C 6.076778 9.967095 13.534388 7.478986 8.745865 29 C 6.288669 9.391268 12.295577 6.070333 7.805002 30 C 6.760817 10.283009 13.476601 7.271050 8.779457 31 C 8.190627 11.677213 14.741446 8.498610 10.016746 32 H 2.769236 2.321597 6.056537 3.303138 4.109178 33 H 3.306461 3.873906 7.430265 2.592342 2.073601 34 H 3.422971 2.290407 6.337538 3.353696 2.059856 35 H 4.374098 4.941992 6.946100 2.526164 5.194452 36 H 4.778501 3.909653 5.457762 3.101844 5.179752 37 H 3.805964 4.594045 7.069452 3.843607 5.940974 38 H 5.231911 4.596123 6.387188 0.976271 2.455634 39 H 6.478652 4.487161 4.492454 2.333645 3.858012 40 H 6.916771 2.572489 2.607779 5.834775 5.199825 41 H 8.356732 5.187732 2.591753 4.761155 5.447664 42 H 5.871807 3.444847 6.125475 4.887060 2.129260 43 H 2.452042 6.797013 11.099755 6.190826 6.710549 44 H 8.040137 6.362247 7.082357 4.626339 3.132084 45 H 4.433534 8.668743 12.662239 7.058638 7.992083 46 H 4.901234 7.412154 10.154378 3.969160 5.991733 47 H 6.775762 10.824190 14.525658 8.518792 9.656865 48 H 7.110884 9.867838 12.417653 6.219919 8.098998 6 7 8 9 10 6 N 0.000000 7 N 5.091674 0.000000 8 N 6.944926 2.249154 0.000000 9 N 7.609139 10.670839 12.634173 0.000000 10 C 3.222647 2.980633 4.501284 10.366719 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562877 2.435466 3.608121 10.394857 1.545835 13 C 4.666826 3.413785 4.407097 11.812881 1.534895 14 C 3.026737 5.387654 7.028659 10.100149 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506867 4.293170 4.675516 12.903359 2.568646 17 C 5.500785 3.694414 4.729784 12.216786 2.550087 18 C 1.380420 6.004572 7.746932 6.860200 4.439606 19 C 6.837163 5.211061 5.222605 14.203289 3.858651 20 C 6.833226 4.715168 5.267841 13.572749 3.841500 21 C 6.035783 2.196546 1.321441 12.223776 3.607119 22 C 2.310344 6.499831 7.948090 7.763302 4.817946 23 C 7.385060 5.360189 5.476422 14.483171 4.324182 24 C 2.458987 6.711200 8.584844 5.385874 5.546776 25 C 6.394674 1.319648 1.353654 11.696658 4.131092 26 C 3.742802 7.899312 9.661360 4.826413 6.834955 27 C 2.834350 6.492541 8.547619 4.827817 5.598419 28 C 4.877162 8.749855 10.577813 3.505767 7.930676 29 C 4.217638 7.498922 9.567488 3.506602 6.889080 30 C 5.070201 8.573699 10.537632 2.591244 7.957290 31 C 6.469863 9.704605 11.673170 1.157465 9.278304 32 H 3.325008 4.972103 6.096208 10.932757 2.140261 33 H 2.945204 2.741995 4.156930 9.416546 2.159467 34 H 4.039389 3.306868 3.916438 11.073494 2.190109 35 H 2.798505 5.294894 7.175592 9.317531 2.829825 36 H 4.063076 5.511919 6.989044 11.063074 2.770564 37 H 3.260635 6.391975 7.985926 10.147328 3.500255 38 H 3.785176 1.939528 4.073112 9.695258 1.941837 39 H 5.283150 3.548267 4.969622 11.525033 2.716206 40 H 7.563693 6.044634 5.772685 15.036538 4.718821 41 H 7.581045 5.292636 5.856670 13.993394 4.713444 42 H 6.381443 3.225869 2.149558 12.822556 4.015818 43 H 3.352698 7.361564 8.691928 7.729673 5.837559 44 H 7.104147 2.100440 2.149791 11.865773 4.966004 45 H 4.102072 8.321231 9.927610 5.627696 7.128933 46 H 2.454150 5.734876 7.876419 5.645876 4.812166 47 H 5.842132 9.705148 11.457004 3.487609 8.911047 48 H 4.846319 7.621543 9.752054 3.488862 7.211367 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924495 18 C 3.676962 4.442299 5.911486 4.281165 2.220130 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630153 6.128947 5.435020 22 C 3.915956 4.588344 6.198472 4.752760 2.437038 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557899 7.046803 5.336505 3.586238 25 C 5.647425 3.482280 4.228028 6.576757 6.158363 26 C 6.168897 6.702260 8.340920 6.600419 4.727600 27 C 5.221931 5.789681 7.053500 5.390213 4.121434 28 C 7.359267 7.823408 9.441741 7.676910 5.974100 29 C 6.582505 7.054557 8.321409 6.660262 5.505284 30 C 7.540191 7.980330 9.436521 7.705968 6.302365 31 C 8.919210 9.304579 10.739047 9.017133 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234387 3.119111 35 H 2.165342 4.181708 3.547713 1.089622 2.745672 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734204 3.779307 3.761196 39 H 3.766053 3.875920 2.128357 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097121 2.872668 3.943436 6.407553 5.614295 43 H 4.949952 5.468401 7.200694 5.791727 3.496113 44 H 6.495970 4.465832 5.024067 7.292691 6.998831 45 H 6.352828 6.887880 8.610003 6.898690 4.855083 46 H 4.569957 5.179365 6.204831 4.639587 3.714090 47 H 8.297608 8.730567 10.426647 8.647394 6.869669 48 H 7.045076 7.477037 8.566728 6.994215 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633690 6.827459 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761337 4.310915 6.813595 4.518759 4.991488 22 C 6.653446 7.303320 1.365162 8.000743 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908485 7.807563 1.474511 9.259004 9.174065 25 C 4.884927 4.335531 7.259161 5.552320 5.060297 26 C 9.119619 9.163915 2.508820 10.482835 10.526053 27 C 8.102198 7.584443 2.482817 9.406198 8.956644 28 C 10.312632 10.156692 3.777599 11.669492 11.532988 29 C 9.421297 8.751585 3.760971 10.708827 10.114375 30 C 10.451528 9.975831 4.268981 11.775853 11.350091 31 C 11.800749 11.197015 5.702743 13.111179 12.562368 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741266 34 H 2.886231 4.123279 4.772271 4.158207 5.112107 35 H 4.556615 3.852614 4.095676 5.578575 5.003824 36 H 3.369192 3.012597 5.347121 4.151962 3.854506 37 H 4.537841 4.636414 4.297593 5.499077 5.579847 38 H 4.018974 2.901423 4.941883 5.074516 4.220421 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833551 2.163827 8.933091 3.395037 1.083093 42 H 3.700258 4.808460 7.077981 4.385760 5.369813 43 H 7.572992 8.342650 2.208950 8.908587 9.588875 44 H 5.769252 4.883559 7.970897 6.332156 5.513933 45 H 9.243943 9.555117 2.738254 10.607659 10.889870 46 H 7.337922 6.623320 2.669537 8.598796 7.985559 47 H 11.244585 11.186989 4.651643 12.609333 12.561417 48 H 9.757924 8.831110 4.627893 10.992501 10.162658 21 22 23 24 25 21 C 0.000000 22 C 6.878573 0.000000 23 C 5.059412 8.842049 0.000000 24 C 7.796847 2.536422 9.799526 0.000000 25 C 2.090657 7.685049 5.603400 7.941583 0.000000 26 C 8.857967 3.024203 11.097962 1.399388 9.079863 27 C 7.926485 3.767813 9.757191 1.398642 7.712027 28 C 9.884269 4.405457 12.201771 2.419770 9.892978 29 C 9.056051 4.948766 10.991072 2.419813 8.649437 30 C 9.976890 5.208548 12.156861 2.794630 9.699932 31 C 11.201782 6.618677 13.431971 4.228410 10.773501 32 H 4.947222 4.215792 4.824629 5.691174 6.037784 33 H 3.195663 3.839057 6.118455 4.637751 3.873898 34 H 2.645964 4.605462 5.097897 6.031642 4.138473 35 H 6.406647 4.861300 5.736621 4.900056 6.528372 36 H 6.159573 5.777534 4.329360 6.398920 6.583053 37 H 7.008456 4.625882 5.935976 5.362743 7.594564 38 H 3.697151 5.684936 5.120539 5.623562 3.160194 39 H 4.698347 7.295133 3.367642 7.440020 4.282999 40 H 5.025325 8.494579 2.159903 9.968124 6.297052 41 H 5.777246 9.439749 2.140102 9.853662 5.528267 42 H 1.080585 6.936305 5.163070 8.177383 3.149565 43 H 7.617136 1.079287 9.813010 2.940815 8.493905 44 H 3.135119 8.509973 6.189960 8.513133 1.080679 45 H 9.031650 2.727609 11.339831 2.159959 9.481488 46 H 7.302433 4.030908 8.852369 2.142500 6.975379 47 H 10.748512 5.065558 13.191728 3.402125 10.819514 48 H 9.362674 5.889202 11.143611 3.402376 8.723698 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806699 6.141405 8.073280 7.518853 8.387845 33 H 5.731745 4.917681 6.823748 6.153615 7.008341 34 H 7.067676 6.470567 8.280209 7.775396 8.595853 35 H 6.224307 4.701928 7.166621 5.886400 7.024680 36 H 7.680952 6.375528 8.741118 7.614135 8.715061 37 H 6.504523 5.571552 7.605670 6.821190 7.746784 38 H 6.955603 5.255187 7.803157 6.327509 7.532614 39 H 8.826256 7.037823 9.711303 8.112432 9.396701 40 H 11.132477 10.224401 12.368123 11.554387 12.564778 41 H 11.230631 9.507915 12.165847 10.588797 11.876859 42 H 9.167892 8.470925 10.274656 9.656114 10.499834 43 H 2.913644 4.308266 4.247041 5.307086 5.284613 44 H 9.651607 8.133129 10.353575 8.948833 10.033937 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327283 3.265167 0.000000 34 H 9.959642 2.608905 1.777350 0.000000 35 H 8.271463 3.056879 4.254525 4.738789 0.000000 36 H 9.999287 2.498745 4.718844 4.533599 1.773681 37 H 9.061950 2.475384 4.855802 4.874971 1.772258 38 H 8.700273 4.038326 2.603664 3.470058 3.477679 39 H 10.548654 4.311492 4.531879 4.585640 3.549693 40 H 13.927021 4.477940 6.132911 4.635491 6.447296 41 H 13.026657 5.789062 6.596794 6.113127 5.568041 42 H 11.771222 4.910174 3.575961 2.545158 6.840907 43 H 6.623873 5.149572 4.681478 5.390029 5.915658 44 H 11.009865 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836100 5.939853 7.091026 6.682303 46 H 4.595033 5.574940 4.423472 5.960600 3.854173 47 H 2.673218 8.949868 7.714354 9.121499 8.182271 48 H 2.673265 8.047477 6.637864 8.294766 6.107451 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163259 4.707229 2.416138 0.000000 40 H 4.955244 6.143330 6.051618 4.946092 0.000000 41 H 4.522487 6.287179 4.770822 2.497653 4.292754 42 H 6.428786 7.184710 4.526899 5.369520 4.672756 43 H 6.811779 5.584848 6.680564 8.355613 9.334169 44 H 7.266025 8.341990 3.683774 4.666416 7.111649 45 H 7.984750 6.706474 7.484861 9.329376 11.167896 46 H 5.552074 4.969852 4.337203 6.019881 9.470269 47 H 9.723158 8.514027 8.835217 10.768342 13.269618 48 H 7.863702 7.240152 6.406116 8.085269 11.896579 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484355 7.601736 0.000000 44 H 5.792648 4.165204 9.321239 0.000000 45 H 11.664990 9.218013 2.253660 10.135821 0.000000 46 H 8.490718 7.914163 4.778588 7.370252 4.288528 47 H 13.215803 11.090421 4.696736 11.287880 2.452411 48 H 10.533808 10.054285 6.327498 8.902419 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988304822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1462. 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 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000002926 -0.000002204 2 9 0.000000408 -0.000002120 -0.000000452 3 9 -0.000000195 0.000001311 0.000000403 4 8 -0.000000305 0.000001398 0.000000543 5 7 -0.000000088 -0.000000866 0.000002916 6 7 0.000000275 -0.000000229 -0.000001356 7 7 -0.000000084 0.000000382 0.000003533 8 7 -0.000000029 -0.000000957 0.000005176 9 7 -0.000000505 0.000002144 -0.000000606 10 6 0.000000051 0.000000156 0.000000187 11 6 0.000000131 -0.000000362 -0.000001436 12 6 0.000000155 -0.000001108 0.000001279 13 6 -0.000000106 0.000000446 0.000000017 14 6 -0.000000068 0.000000913 -0.000002742 15 6 0.000000203 -0.000001039 -0.000001400 16 6 0.000000039 -0.000000796 0.000000203 17 6 -0.000000395 0.000001891 0.000000553 18 6 0.000000084 -0.000001141 -0.000001821 19 6 0.000000204 -0.000000447 0.000000094 20 6 -0.000000485 0.000002169 0.000000672 21 6 0.000000327 -0.000001864 0.000003909 22 6 0.000000679 -0.000002610 -0.000001831 23 6 -0.000000275 0.000001055 0.000000082 24 6 0.000000233 -0.000000419 -0.000001362 25 6 -0.000000210 0.000000256 0.000004994 26 6 0.000000247 -0.000001259 -0.000001732 27 6 -0.000000246 0.000001055 -0.000000899 28 6 0.000000074 -0.000000712 -0.000001143 29 6 -0.000000511 0.000001714 -0.000000751 30 6 -0.000000238 0.000000935 -0.000001129 31 6 0.000000108 0.000001750 -0.000000910 32 1 0.000000316 -0.000001234 -0.000001866 33 1 0.000000195 -0.000001347 0.000001371 34 1 0.000000382 -0.000002347 0.000000956 35 1 -0.000000303 0.000001934 -0.000002267 36 1 -0.000000171 0.000001481 -0.000002584 37 1 -0.000000028 0.000000674 -0.000003790 38 1 -0.000000289 0.000001510 0.000001733 39 1 -0.000000520 0.000002756 0.000000823 40 1 0.000000237 -0.000001377 -0.000000255 41 1 -0.000000679 0.000003325 0.000000866 42 1 0.000000371 -0.000002732 0.000003487 43 1 0.000000774 -0.000003557 -0.000002155 44 1 -0.000000403 0.000001194 0.000005796 45 1 0.000000531 -0.000002380 -0.000002165 46 1 -0.000000252 0.000001656 -0.000000624 47 1 0.000000356 -0.000001177 -0.000001771 48 1 -0.000000514 0.000002901 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005796 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000060 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= -5.05D-11 DEPred=-3.19D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.56752911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10864 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 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0.00000 -0.00000 -0.00000 1.14137 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 -0.00000 -0.00000 -0.98713 D53 2.15926 0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 0.00000 -0.00000 -0.00000 -0.97770 D56 -3.06678 -0.00000 0.00000 -0.00000 -0.00000 -3.06679 D57 -1.07384 0.00000 0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 0.00000 0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 0.00000 0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D61 1.06140 -0.00000 0.00000 -0.00000 -0.00000 1.06140 D62 -1.02768 -0.00000 0.00000 -0.00000 -0.00000 -1.02769 D63 1.94438 -0.00000 0.00000 -0.00001 -0.00001 1.94437 D64 -1.22741 -0.00000 0.00000 -0.00001 -0.00001 -1.22742 D65 -2.15643 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0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00001 -0.00001 0.01304 D103 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12923 -0.00000 0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00287 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.105873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748000 -1.742079 2.564942 2 9 0 -3.544089 -1.096348 1.742052 3 9 0 -7.012067 -1.095452 -1.396311 4 8 0 -0.865239 0.259293 -1.277705 5 7 0 -2.115881 2.041376 0.698041 6 7 0 1.541447 -1.027593 0.241440 7 7 0 -1.825230 2.732971 -0.428518 8 7 0 -3.466578 3.760628 0.715420 9 7 0 8.631486 0.989023 -1.646316 10 6 0 -1.554568 -0.222004 -0.147397 11 6 0 -0.891106 -1.573622 0.259063 12 6 0 -1.418870 0.803642 1.001186 13 6 0 -3.034126 -0.459181 -0.479896 14 6 0 -0.807389 -2.533699 -0.931482 15 6 0 0.474804 -1.398866 0.874039 16 6 0 -3.958745 -0.882462 0.470397 17 6 0 -3.520405 -0.262390 -1.771218 18 6 0 2.647328 -0.984033 1.066480 19 6 0 -5.295153 -1.103976 0.198056 20 6 0 -4.854923 -0.471483 -2.097407 21 6 0 -3.096828 2.668734 1.361377 22 6 0 2.403773 -1.338302 2.362181 23 6 0 -5.719130 -0.888636 -1.101631 24 6 0 3.943466 -0.568812 0.499208 25 6 0 -2.662915 3.751186 -0.373808 26 6 0 5.124066 -0.627768 1.248205 27 6 0 4.002255 -0.102932 -0.818251 28 6 0 6.330469 -0.227741 0.702133 29 6 0 5.204203 0.298733 -1.375200 30 6 0 6.375569 0.238869 -0.615462 31 6 0 7.623725 0.653787 -1.186141 32 1 0 -1.536244 -2.013705 1.023154 33 1 0 -0.361597 1.030396 1.145511 34 1 0 -1.833008 0.414618 1.929564 35 1 0 -0.149577 -2.126502 -1.698783 36 1 0 -1.795143 -2.698567 -1.365916 37 1 0 -0.410376 -3.497894 -0.606918 38 1 0 -1.056875 1.213287 -1.356932 39 1 0 -2.821403 0.056207 -2.533923 40 1 0 -5.975924 -1.431756 0.973040 41 1 0 -5.224428 -0.316752 -3.103694 42 1 0 -3.499191 2.303487 2.295381 43 1 0 3.089943 -1.379090 3.194268 44 1 0 -2.689104 4.508840 -1.143965 45 1 0 5.108106 -0.995594 2.267512 46 1 0 3.089317 -0.059237 -1.398439 47 1 0 7.239616 -0.277804 1.289883 48 1 0 5.240137 0.660024 -2.396439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417709 0.000000 3 F 8.736606 4.677199 0.000000 4 O 4.623199 4.258278 6.295466 0.000000 5 N 5.099182 3.602090 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709158 3.123462 4.796155 7 N 5.967277 4.725414 6.518951 2.785999 1.353484 8 N 7.173784 4.964896 6.372709 4.795713 2.186438 9 N 9.345745 12.809154 15.783797 9.531850 11.050309 10 C 3.869009 2.879703 5.666303 1.408693 2.480469 11 C 2.834100 3.076583 6.358857 2.392050 3.842003 12 C 3.690711 2.945403 6.374826 2.407523 1.452483 13 C 5.022086 2.367085 4.131425 2.420078 2.912644 14 C 3.907798 4.086966 6.386129 2.814963 5.029792 15 C 1.746879 4.122677 7.829418 3.029061 4.310207 16 C 5.222979 1.354545 3.585072 3.732190 3.463639 17 C 6.261872 3.610970 3.609189 2.750566 3.657495 18 C 2.535245 6.229178 9.969035 4.402180 5.654821 19 C 6.521428 2.334567 2.343047 4.864207 4.500111 20 C 7.398963 4.104897 2.352476 4.138058 4.650951 21 C 5.973822 3.810617 6.091226 4.213093 1.340094 22 C 1.716313 5.984995 10.141167 5.146603 5.883779 23 C 7.483041 3.586151 1.342123 4.990892 4.980683 24 C 3.981811 7.608314 11.130770 5.192959 6.600629 25 C 7.102573 5.362081 6.591701 4.030135 2.090827 26 C 4.703768 8.694847 12.429719 6.560402 7.735880 27 C 4.972220 8.030526 11.074048 4.902531 6.657987 28 C 6.076778 9.967086 13.534387 7.478982 8.745840 29 C 6.288671 9.391280 12.295586 6.070353 7.805047 30 C 6.760818 10.283010 13.476607 7.271058 8.779467 31 C 8.190629 11.677216 14.741452 8.498619 10.016760 32 H 2.769235 2.321595 6.056537 3.303138 4.109180 33 H 3.306449 3.873907 7.430265 2.592341 2.073601 34 H 3.422959 2.290410 6.337539 3.353696 2.059856 35 H 4.374104 4.941991 6.946101 2.526162 5.194452 36 H 4.778504 3.909652 5.457764 3.101844 5.179754 37 H 3.805972 4.594044 7.069454 3.843605 5.940974 38 H 5.231907 4.596123 6.387185 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333646 3.858012 40 H 6.916763 2.572488 2.607780 5.834775 5.199827 41 H 8.356728 5.187732 2.591753 4.761155 5.447663 42 H 5.871789 3.444861 6.125494 4.887063 2.129259 43 H 2.452041 6.797004 11.099750 6.190824 6.710539 44 H 8.040128 6.362250 7.082357 4.626340 3.132084 45 H 4.433535 8.668723 12.662234 7.058623 7.992022 46 H 4.901236 7.412176 10.154393 3.969200 5.991818 47 H 6.775762 10.824175 14.525655 8.518783 9.656821 48 H 7.110886 9.867856 12.417667 6.219950 8.099071 6 7 8 9 10 6 N 0.000000 7 N 5.091680 0.000000 8 N 6.944928 2.249154 0.000000 9 N 7.609140 10.670862 12.634189 0.000000 10 C 3.222650 2.980632 4.501288 10.366727 0.000000 11 C 2.493145 4.460057 5.941005 10.043773 1.559572 12 C 3.562879 2.435466 3.608121 10.394868 1.545835 13 C 4.666829 3.413781 4.407106 11.812888 1.534895 14 C 3.026736 5.387651 7.028664 10.100144 2.552841 15 C 1.294508 4.904986 6.494615 8.864855 2.558649 16 C 5.506868 4.293168 4.675527 12.903365 2.568646 17 C 5.500788 3.694408 4.729793 12.216795 2.550086 18 C 1.380420 6.004574 7.746927 6.860201 4.439607 19 C 6.837164 5.211058 5.222617 14.203296 3.858651 20 C 6.833229 4.715162 5.267852 13.572759 3.841500 21 C 6.035784 2.196546 1.321441 12.223788 3.607123 22 C 2.310344 6.499826 7.948077 7.763305 4.817942 23 C 7.385062 5.360185 5.476434 14.483179 4.324181 24 C 2.458988 6.711208 8.584844 5.385875 5.546778 25 C 6.394679 1.319648 1.353654 11.696680 4.131093 26 C 3.742805 7.899284 9.661316 4.826413 6.834947 27 C 2.834347 6.492598 8.547673 4.827818 5.598438 28 C 4.877164 8.749835 10.577778 3.505768 7.930670 29 C 4.217635 7.498977 9.567541 3.506604 6.889097 30 C 5.070202 8.573716 10.537642 2.591245 7.957296 31 C 6.469864 9.704626 11.673184 1.157465 9.278312 32 H 3.325008 4.972102 6.096213 10.932757 2.140261 33 H 2.945206 2.741998 4.156928 9.416557 2.159466 34 H 4.039391 3.306868 3.916437 11.073504 2.190110 35 H 2.798505 5.294891 7.175596 9.317527 2.829825 36 H 4.063075 5.511917 6.989052 11.063070 2.770565 37 H 3.260630 6.391973 7.985930 10.147316 3.500255 38 H 3.785183 1.939526 4.073114 9.695276 1.941837 39 H 5.283155 3.548261 4.969629 11.525045 2.716207 40 H 7.563693 6.044632 5.772698 15.036542 4.718821 41 H 7.581048 5.292629 5.856680 13.993404 4.713443 42 H 6.381442 3.225869 2.149558 12.822563 4.015823 43 H 3.352697 7.361559 8.691913 7.729677 5.837555 44 H 7.104153 2.100441 2.149791 11.865800 4.966005 45 H 4.102079 8.321174 9.927530 5.627695 7.128917 46 H 2.454143 5.734976 7.876517 5.645877 4.812199 47 H 5.842135 9.705107 11.456942 3.487609 8.911036 48 H 4.846315 7.621630 9.752143 3.488863 7.211392 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907440 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823989 4.481736 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676962 4.442297 5.911486 4.281166 2.220130 19 C 4.429437 4.394268 2.446961 4.843551 5.816899 20 C 4.741256 4.799342 2.435528 4.689845 6.172157 21 C 4.906923 2.534532 3.630161 6.128951 5.435019 22 C 3.915956 4.588336 6.198468 4.752763 2.437038 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943724 5.557900 7.046805 5.336504 3.586238 25 C 5.647426 3.482280 4.228030 6.576758 6.158363 26 C 6.168901 6.702235 8.340914 6.600437 4.727602 27 C 5.221927 5.789717 7.053514 5.390188 4.121432 28 C 7.359270 7.823390 9.441737 7.676923 5.974101 29 C 6.582502 7.054590 8.321423 6.660240 5.505282 30 C 7.540192 7.980338 9.436526 7.705964 6.302366 31 C 8.919211 9.304589 10.739054 9.017129 7.717823 32 H 1.092570 2.819876 2.630467 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149145 2.583520 34 H 2.762399 1.088455 2.830495 4.234388 3.119110 35 H 2.165342 4.181708 3.547713 1.089622 2.745673 36 H 2.173325 4.243845 2.708313 1.091592 3.443731 37 H 2.164219 4.701730 4.016712 1.092077 2.717112 38 H 3.225799 2.420654 2.734202 3.779305 3.761198 39 H 3.766054 3.875920 2.128357 3.651258 4.959479 40 H 5.136658 5.075878 3.422148 5.617404 6.451572 41 H 5.627215 5.708555 3.420823 5.398481 7.033818 42 H 5.097124 2.872667 3.943448 6.407559 5.614292 43 H 4.949951 5.468392 7.200689 5.791729 3.496112 44 H 6.495971 4.465833 5.024068 7.292691 6.998831 45 H 6.352837 6.887833 8.609991 6.898726 4.855088 46 H 4.569950 5.179431 6.204855 4.639539 3.714086 47 H 8.297613 8.730535 10.426639 8.647417 6.869671 48 H 7.045071 7.477089 8.566749 6.994179 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827461 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158226 2.421363 0.000000 21 C 3.761348 4.310923 6.813589 4.518771 4.991498 22 C 6.653440 7.303318 1.365162 8.000738 8.563175 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908485 7.807567 1.474510 9.259005 9.174068 25 C 4.884930 4.335532 7.259160 5.552324 5.060298 26 C 9.119611 9.163912 2.508820 10.482829 10.526051 27 C 8.102210 7.584457 2.482817 9.406209 8.956656 28 C 10.312627 10.156691 3.777599 11.669488 11.532988 29 C 9.421309 8.751599 3.760971 10.708838 10.114387 30 C 10.451532 9.975838 4.268982 11.775856 11.350098 31 C 11.800754 11.197024 5.702744 13.111184 12.562376 32 H 2.730158 3.848703 4.308639 3.954465 4.809364 33 H 4.129682 4.489618 3.621850 5.458314 5.741266 34 H 2.886233 4.123279 4.772268 4.158208 5.112107 35 H 4.556615 3.852615 4.095680 5.578575 5.003825 36 H 3.369192 3.012599 5.347123 4.151963 3.854508 37 H 4.537842 4.636416 4.297594 5.499079 5.579849 38 H 4.018972 2.901419 4.941888 5.074514 4.220417 39 H 3.346728 1.082510 6.629632 3.863828 2.145741 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833551 2.163827 8.933094 3.395037 1.083093 42 H 3.700274 4.808472 7.077971 4.385779 5.369828 43 H 7.572985 8.342647 2.208950 8.908580 9.588872 44 H 5.769254 4.883559 7.970898 6.332157 5.513932 45 H 9.243928 9.555110 2.738256 10.607648 10.889865 46 H 7.337944 6.623342 2.669537 8.598814 7.985577 47 H 11.244574 11.186985 4.651643 12.609325 12.561414 48 H 9.757943 8.831130 4.627893 10.992517 10.162675 21 22 23 24 25 21 C 0.000000 22 C 6.878558 0.000000 23 C 5.059424 8.842045 0.000000 24 C 7.796845 2.536422 9.799528 0.000000 25 C 2.090658 7.685041 5.603403 7.941588 0.000000 26 C 8.857925 3.024201 11.097959 1.399388 9.079826 27 C 7.926531 3.767816 9.757201 1.398642 7.712085 28 C 9.884235 4.405456 12.201770 2.419770 9.892950 29 C 9.056097 4.948769 10.991083 2.419814 8.649495 30 C 9.976896 5.208550 12.156866 2.794631 9.699947 31 C 11.201791 6.618679 13.431977 4.228411 10.773521 32 H 4.947227 4.215791 4.824628 5.691174 6.037786 33 H 3.195659 3.839048 6.118455 4.637752 3.873899 34 H 2.645963 4.605453 5.097898 6.031642 4.138472 35 H 6.406650 4.861305 5.736621 4.900058 6.528372 36 H 6.159581 5.777536 4.329362 6.398920 6.583055 37 H 7.008460 4.625886 5.935978 5.362740 7.594565 38 H 3.697153 5.684936 5.120535 5.623571 3.160194 39 H 4.698353 7.295133 3.367642 7.440026 4.282999 40 H 5.025338 8.494573 2.159903 9.968123 6.297056 41 H 5.777255 9.439747 2.140102 9.853666 5.528268 42 H 1.080585 6.936287 5.163088 8.177377 3.149565 43 H 7.617119 1.079287 9.813005 2.940816 8.493896 44 H 3.135119 8.509966 6.189960 8.513140 1.080679 45 H 9.031574 2.727605 11.339825 2.159960 9.481417 46 H 7.302520 4.030911 8.852386 2.142499 6.975483 47 H 10.748455 5.065556 13.191723 3.402125 10.819462 48 H 9.362750 5.889205 11.143627 3.402377 8.723793 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717086 3.717931 2.452588 2.452732 1.433780 32 H 6.806702 6.141401 8.073282 7.518850 8.387845 33 H 5.731715 4.917723 6.823726 6.153653 7.008349 34 H 7.067651 6.470598 8.280191 7.775425 8.595858 35 H 6.224328 4.701903 7.166637 5.886377 7.024678 36 H 7.680969 6.375507 8.741131 7.614115 8.715059 37 H 6.504548 5.571512 7.605689 6.821153 7.746775 38 H 6.955592 5.255227 7.803151 6.327547 7.532629 39 H 8.826256 7.037839 9.711305 8.112448 9.396710 40 H 11.132470 10.224410 12.368118 11.554396 12.564780 41 H 11.230632 9.507927 12.165849 10.588809 11.876867 42 H 9.167846 8.470966 10.274618 9.656153 10.499836 43 H 2.913640 4.308271 4.247040 5.307092 5.284617 44 H 9.651572 8.133192 10.353548 8.948897 10.033956 45 H 1.083760 3.397305 2.129361 3.867023 3.382587 46 H 3.386467 1.082582 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327293 3.265167 0.000000 34 H 9.959650 2.608907 1.777350 0.000000 35 H 8.271460 3.056879 4.254523 4.738790 0.000000 36 H 9.999284 2.498744 4.718844 4.533601 1.773681 37 H 9.061939 2.475385 4.855800 4.874973 1.772258 38 H 8.700289 4.038326 2.603667 3.470058 3.477678 39 H 10.548665 4.311493 4.531879 4.585640 3.549695 40 H 13.927025 4.477939 6.132912 4.635492 6.447296 41 H 13.026666 5.789062 6.596793 6.113127 5.568042 42 H 11.771227 4.910181 3.575956 2.545156 6.840912 43 H 6.623878 5.149570 4.681469 5.390019 5.915662 44 H 11.009889 6.969152 4.770593 5.190581 7.126345 45 H 4.580013 6.836108 5.939796 7.090978 6.682341 46 H 4.595034 5.574932 4.423549 5.960656 3.854118 47 H 2.673219 8.949872 7.714316 9.121466 8.182297 48 H 2.673266 8.047471 6.637922 8.294812 6.107412 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814115 0.000000 39 H 3.163262 4.707232 2.416133 0.000000 40 H 4.955245 6.143331 6.051616 4.946092 0.000000 41 H 4.522490 6.287182 4.770817 2.497652 4.292755 42 H 6.428797 7.184716 4.526901 5.369529 4.672776 43 H 6.811781 5.584852 6.680564 8.355612 9.334161 44 H 7.266027 8.341990 3.683775 4.666415 7.111651 45 H 7.984784 6.706527 7.484834 9.329372 11.167883 46 H 5.552033 4.969780 4.337274 6.019905 9.470285 47 H 9.723180 8.514060 8.835199 10.768341 13.269608 48 H 7.863669 7.240094 6.406172 8.085291 11.896595 41 42 43 44 45 41 H 0.000000 42 H 6.244367 0.000000 43 H 10.484353 7.601714 0.000000 44 H 5.792646 4.165204 9.321232 0.000000 45 H 11.664989 9.217933 2.253648 10.135751 0.000000 46 H 8.490734 7.914241 4.778595 7.370362 4.288528 47 H 13.215803 11.090359 4.696733 11.287827 2.452410 48 H 10.533824 10.054353 6.327505 8.902524 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2985120912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2011 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000481 -0.000002938 -0.000002429 2 9 0.000000381 -0.000002079 -0.000000548 3 9 -0.000000119 0.000001312 0.000000445 4 8 -0.000000260 0.000001359 0.000000394 5 7 -0.000000119 -0.000001276 0.000003253 6 7 0.000000369 -0.000000280 -0.000001392 7 7 0.000000345 0.000000459 0.000003149 8 7 0.000000317 -0.000001235 0.000004864 9 7 -0.000000267 0.000002231 -0.000000761 10 6 0.000000196 0.000000269 0.000000228 11 6 0.000000177 -0.000000462 -0.000001274 12 6 0.000000148 -0.000001028 0.000001239 13 6 -0.000000218 0.000000472 -0.000000154 14 6 -0.000000037 0.000000803 -0.000002857 15 6 0.000000192 -0.000000991 -0.000001153 16 6 -0.000000258 -0.000000927 0.000000491 17 6 -0.000000502 0.000001908 0.000000437 18 6 -0.000000382 -0.000001261 -0.000001866 19 6 0.000000506 -0.000000408 0.000000266 20 6 -0.000000555 0.000002131 0.000000771 21 6 0.000000152 -0.000001561 0.000003886 22 6 0.000000772 -0.000002582 -0.000001588 23 6 -0.000000316 0.000001116 -0.000000205 24 6 0.000000281 -0.000000392 -0.000001390 25 6 -0.000000850 0.000000590 0.000005455 26 6 0.000000746 -0.000001228 -0.000001631 27 6 -0.000000147 0.000001268 -0.000001367 28 6 0.000000073 -0.000000634 -0.000001488 29 6 -0.000000116 0.000001711 -0.000000387 30 6 -0.000000079 0.000001017 -0.000001343 31 6 -0.000000813 0.000001435 -0.000000399 32 1 0.000000359 -0.000001195 -0.000001893 33 1 0.000000194 -0.000001323 0.000001366 34 1 0.000000349 -0.000002378 0.000000932 35 1 -0.000000303 0.000001974 -0.000002255 36 1 -0.000000171 0.000001494 -0.000002579 37 1 -0.000000072 0.000000706 -0.000003764 38 1 -0.000000263 0.000001545 0.000001765 39 1 -0.000000444 0.000002741 0.000000871 40 1 0.000000206 -0.000001381 -0.000000266 41 1 -0.000000701 0.000003310 0.000000865 42 1 0.000000355 -0.000002722 0.000003479 43 1 0.000000821 -0.000003550 -0.000002170 44 1 -0.000000323 0.000001079 0.000005792 45 1 0.000000489 -0.000002480 -0.000002152 46 1 -0.000000283 0.000001700 -0.000000551 47 1 0.000000274 -0.000001260 -0.000001810 48 1 -0.000000586 0.000002942 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005792 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000113 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= -6.82D-12 DEPred=-2.11D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.31525567D-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: 0.37800 0.62200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63014 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 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0.00000 0.00000 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94437 0.00000 0.00001 0.00000 0.00001 1.94438 D64 -1.22742 0.00000 0.00000 -0.00000 0.00000 -1.22742 D65 -2.15644 0.00000 0.00001 0.00000 0.00001 -2.15644 D66 0.95495 -0.00000 0.00000 -0.00000 0.00000 0.95495 D67 -0.09383 0.00000 0.00001 0.00000 0.00001 -0.09382 D68 3.01757 -0.00000 0.00000 -0.00000 0.00000 3.01757 D69 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 -0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 0.00000 0.00181 D86 -3.13378 -0.00000 0.00000 -0.00000 0.00000 -3.13378 D87 3.13839 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D89 -3.03216 0.00000 0.00004 -0.00000 0.00004 -3.03212 D90 0.11012 0.00000 0.00004 -0.00000 0.00004 0.11015 D91 0.11464 0.00000 0.00004 -0.00000 0.00004 0.11467 D92 -3.02627 0.00000 0.00004 -0.00000 0.00004 -3.02623 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 0.00000 0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D102 0.01304 0.00000 0.00000 -0.00000 0.00000 0.01304 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D104 -3.12923 0.00000 0.00000 -0.00000 0.00000 -3.12923 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00287 0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D107 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D108 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 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 0.000023 0.000004 NO Predicted change in Energy=-3.477894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742077 2.564949 2 9 0 -3.544092 -1.096338 1.742055 3 9 0 -7.012065 -1.095455 -1.396312 4 8 0 -0.865236 0.259286 -1.277704 5 7 0 -2.115880 2.041378 0.698034 6 7 0 1.541446 -1.027592 0.241445 7 7 0 -1.825223 2.732971 -0.428526 8 7 0 -3.466582 3.760626 0.715398 9 7 0 8.631480 0.989033 -1.646319 10 6 0 -1.554567 -0.222005 -0.147395 11 6 0 -0.891106 -1.573622 0.259073 12 6 0 -1.418870 0.803645 1.001184 13 6 0 -3.034125 -0.459182 -0.479894 14 6 0 -0.807390 -2.533704 -0.931468 15 6 0 0.474805 -1.398864 0.874047 16 6 0 -3.958745 -0.882458 0.470400 17 6 0 -3.520402 -0.262397 -1.771218 18 6 0 2.647328 -0.984033 1.066483 19 6 0 -5.295153 -1.103972 0.198057 20 6 0 -4.854920 -0.471490 -2.097408 21 6 0 -3.096834 2.668736 1.361361 22 6 0 2.403777 -1.338302 2.362185 23 6 0 -5.719129 -0.888638 -1.101632 24 6 0 3.943466 -0.568812 0.499209 25 6 0 -2.662912 3.751183 -0.373824 26 6 0 5.124073 -0.627809 1.248190 27 6 0 4.002246 -0.102889 -0.818236 28 6 0 6.330475 -0.227780 0.702118 29 6 0 5.204192 0.298779 -1.375185 30 6 0 6.375566 0.238874 -0.615462 31 6 0 7.623721 0.653795 -1.186142 32 1 0 -1.536245 -2.013700 1.023166 33 1 0 -0.361598 1.030400 1.145511 34 1 0 -1.833010 0.414624 1.929562 35 1 0 -0.149577 -2.126513 -1.698770 36 1 0 -1.795144 -2.698572 -1.365903 37 1 0 -0.410380 -3.497899 -0.606899 38 1 0 -1.056868 1.213281 -1.356933 39 1 0 -2.821398 0.056196 -2.533923 40 1 0 -5.975926 -1.431748 0.973041 41 1 0 -5.224424 -0.316764 -3.103697 42 1 0 -3.499203 2.303490 2.295363 43 1 0 3.089948 -1.379087 3.194270 44 1 0 -2.689096 4.508835 -1.143983 45 1 0 5.108121 -0.995672 2.267484 46 1 0 3.089301 -0.059164 -1.398412 47 1 0 7.239629 -0.277875 1.289855 48 1 0 5.240120 0.660103 -2.396412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417716 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623201 4.258278 6.295466 0.000000 5 N 5.099190 3.602087 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709156 3.123459 4.796154 7 N 5.967281 4.725414 6.518955 2.786000 1.353484 8 N 7.173793 4.964890 6.372699 4.795710 2.186438 9 N 9.345744 12.809153 15.783791 9.531842 11.050301 10 C 3.869013 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358858 2.392051 3.842003 12 C 3.690718 2.945402 6.374825 2.407524 1.452483 13 C 5.022090 2.367086 4.131424 2.420078 2.912643 14 C 3.907795 4.086966 6.386128 2.814964 5.029792 15 C 1.746878 4.122680 7.829419 3.029060 4.310208 16 C 5.222985 1.354544 3.585072 3.732191 3.463638 17 C 6.261875 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969034 4.402177 5.654823 19 C 6.521434 2.334567 2.343047 4.864207 4.500109 20 C 7.398967 4.104898 2.352476 4.138058 4.650951 21 C 5.973832 3.810610 6.091217 4.213092 1.340094 22 C 1.716313 5.985002 10.141171 5.146603 5.883785 23 C 7.483046 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130768 5.192955 6.600629 25 C 7.102580 5.362078 6.591700 4.030134 2.090827 26 C 4.703768 8.694856 12.429720 6.560405 7.735901 27 C 4.972220 8.030520 11.074041 4.902516 6.657959 28 C 6.076778 9.967093 13.534387 7.478983 8.745857 29 C 6.288670 9.391274 12.295579 6.070340 7.805021 30 C 6.760817 10.283010 13.476603 7.271052 8.779462 31 C 8.190627 11.677215 14.741447 8.498612 10.016753 32 H 2.769236 2.321596 6.056538 3.303138 4.109178 33 H 3.306456 3.873906 7.430264 2.592342 2.073600 34 H 3.422967 2.290407 6.337538 3.353696 2.059856 35 H 4.374099 4.941991 6.946100 2.526164 5.194452 36 H 4.778502 3.909652 5.457762 3.101844 5.179752 37 H 3.805967 4.594043 7.069452 3.843607 5.940974 38 H 5.231908 4.596123 6.387188 0.976271 2.455634 39 H 6.478651 4.487161 4.492454 2.333646 3.858011 40 H 6.916770 2.572489 2.607779 5.834775 5.199826 41 H 8.356731 5.187732 2.591753 4.761155 5.447663 42 H 5.871802 3.444851 6.125479 4.887061 2.129260 43 H 2.452042 6.797012 11.099755 6.190824 6.710546 44 H 8.040133 6.362248 7.082358 4.626339 3.132084 45 H 4.433534 8.668737 12.662237 7.058631 7.992061 46 H 4.901235 7.412163 10.154383 3.969174 5.991767 47 H 6.775762 10.824186 14.525657 8.518788 9.656849 48 H 7.110885 9.867846 12.417657 6.219930 8.099028 6 7 8 9 10 6 N 0.000000 7 N 5.091676 0.000000 8 N 6.944927 2.249154 0.000000 9 N 7.609139 10.670847 12.634181 0.000000 10 C 3.222649 2.980633 4.501285 10.366722 0.000000 11 C 2.493145 4.460057 5.941003 10.043772 1.559572 12 C 3.562879 2.435466 3.608121 10.394863 1.545835 13 C 4.666827 3.413784 4.407100 11.812883 1.534895 14 C 3.026737 5.387653 7.028661 10.100146 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506868 4.293170 4.675520 12.903362 2.568646 17 C 5.500786 3.694413 4.729786 12.216788 2.550087 18 C 1.380420 6.004572 7.746931 6.860200 4.439606 19 C 6.837164 5.211061 5.222608 14.203291 3.858651 20 C 6.833226 4.715167 5.267844 13.572751 3.841500 21 C 6.035785 2.196546 1.321441 12.223783 3.607120 22 C 2.310344 6.499828 7.948087 7.763303 4.817945 23 C 7.385060 5.360189 5.476425 14.483173 4.324182 24 C 2.458987 6.711202 8.584846 5.385874 5.546777 25 C 6.394676 1.319648 1.353654 11.696666 4.131092 26 C 3.742804 7.899301 9.661345 4.826413 6.834952 27 C 2.834349 6.492563 8.547641 4.827818 5.598426 28 C 4.877163 8.749847 10.577801 3.505768 7.930674 29 C 4.217637 7.498943 9.567510 3.506603 6.889086 30 C 5.070201 8.573705 10.537638 2.591245 7.957292 31 C 6.469863 9.704613 11.673177 1.157465 9.278307 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945207 2.741995 4.156929 9.416553 2.159467 34 H 4.039392 3.306868 3.916438 11.073501 2.190109 35 H 2.798504 5.294894 7.175594 9.317528 2.829826 36 H 4.063075 5.511918 6.989046 11.063072 2.770564 37 H 3.260633 6.391974 7.985927 10.147324 3.500255 38 H 3.785177 1.939527 4.073112 9.695263 1.941837 39 H 5.283151 3.548266 4.969624 11.525035 2.716206 40 H 7.563694 6.044635 5.772690 15.036540 4.718821 41 H 7.581046 5.292635 5.856672 13.993396 4.713444 42 H 6.381445 3.225869 2.149558 12.822563 4.015819 43 H 3.352698 7.361561 8.691924 7.729674 5.837558 44 H 7.104149 2.100440 2.149791 11.865782 4.966004 45 H 4.102075 8.321208 9.927581 5.627696 7.128927 46 H 2.454147 5.734915 7.876458 5.645876 4.812179 47 H 5.842134 9.705131 11.456982 3.487609 8.911043 48 H 4.846317 7.621577 9.752090 3.488862 7.211377 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823988 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676962 4.442299 5.911486 4.281165 2.220130 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906921 2.534532 3.630155 6.128948 5.435020 22 C 3.915956 4.588342 6.198471 4.752761 2.437038 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557901 7.046803 5.336504 3.586238 25 C 5.647425 3.482280 4.228029 6.576758 6.158363 26 C 6.168898 6.702252 8.340918 6.600425 4.727601 27 C 5.221929 5.789697 7.053505 5.390203 4.121433 28 C 7.359268 7.823402 9.441739 7.676914 5.974100 29 C 6.582503 7.054571 8.321414 6.660253 5.505283 30 C 7.540191 7.980335 9.436522 7.705966 6.302366 31 C 8.919211 9.304585 10.739050 9.017131 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762398 1.088455 2.830494 4.234387 3.119112 35 H 2.165342 4.181709 3.547713 1.089622 2.745672 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420654 2.734205 3.779307 3.761196 39 H 3.766054 3.875920 2.128357 3.651256 4.959477 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097122 2.872668 3.943439 6.407554 5.614295 43 H 4.949952 5.468399 7.200693 5.791727 3.496113 44 H 6.495970 4.465832 5.024068 7.292691 6.998830 45 H 6.352831 6.887863 8.609998 6.898703 4.855085 46 H 4.569954 5.179392 6.204840 4.639568 3.714089 47 H 8.297610 8.730557 10.426644 8.647402 6.869670 48 H 7.045074 7.477059 8.566736 6.994201 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633690 6.827459 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761340 4.310917 6.813595 4.518762 4.991490 22 C 6.653445 7.303320 1.365162 8.000742 8.563177 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908486 7.807564 1.474510 9.259005 9.174066 25 C 4.884929 4.335531 7.259160 5.552322 5.060298 26 C 9.119616 9.163913 2.508820 10.482833 10.526052 27 C 8.102203 7.584448 2.482817 9.406202 8.956647 28 C 10.312631 10.156691 3.777599 11.669491 11.532987 29 C 9.421302 8.751589 3.760971 10.708831 10.114379 30 C 10.451530 9.975832 4.268981 11.775854 11.350092 31 C 11.800751 11.197017 5.702744 13.111181 12.562370 32 H 2.730159 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741266 34 H 2.886231 4.123278 4.772272 4.158206 5.112106 35 H 4.556615 3.852614 4.095676 5.578575 5.003825 36 H 3.369191 3.012597 5.347121 4.151961 3.854506 37 H 4.537841 4.636415 4.297594 5.499076 5.579847 38 H 4.018975 2.901423 4.941883 5.074516 4.220421 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700262 4.808463 7.077980 4.385765 5.369816 43 H 7.572991 8.342649 2.208950 8.908586 9.588875 44 H 5.769254 4.883560 7.970896 6.332157 5.513933 45 H 9.243938 9.555114 2.738254 10.607656 10.889868 46 H 7.337931 6.623327 2.669537 8.598802 7.985565 47 H 11.244582 11.186987 4.651643 12.609331 12.561415 48 H 9.757931 8.831116 4.627893 10.992507 10.162663 21 22 23 24 25 21 C 0.000000 22 C 6.878569 0.000000 23 C 5.059414 8.842048 0.000000 24 C 7.796848 2.536422 9.799526 0.000000 25 C 2.090657 7.685046 5.603402 7.941585 0.000000 26 C 8.857953 3.024202 11.097961 1.399389 9.079848 27 C 7.926505 3.767814 9.757194 1.398642 7.712049 28 C 9.884258 4.405456 12.201770 2.419770 9.892967 29 C 9.056071 4.948767 10.991075 2.419814 8.649460 30 C 9.976895 5.208549 12.156862 2.794631 9.699938 31 C 11.201788 6.618678 13.431972 4.228410 10.773509 32 H 4.947223 4.215792 4.824629 5.691174 6.037784 33 H 3.195662 3.839054 6.118455 4.637753 3.873898 34 H 2.645964 4.605461 5.097896 6.031644 4.138472 35 H 6.406648 4.861301 5.736621 4.900056 6.528373 36 H 6.159575 5.777535 4.329359 6.398919 6.583053 37 H 7.008457 4.625884 5.935976 5.362742 7.594565 38 H 3.697152 5.684934 5.120539 5.623563 3.160194 39 H 4.698348 7.295132 3.367642 7.440021 4.282999 40 H 5.025329 8.494579 2.159903 9.968125 6.297054 41 H 5.777247 9.439748 2.140102 9.853662 5.528268 42 H 1.080585 6.936302 5.163074 8.177384 3.149565 43 H 7.617132 1.079287 9.813009 2.940815 8.493902 44 H 3.135119 8.509969 6.189961 8.513134 1.080679 45 H 9.031623 2.727607 11.339829 2.159960 9.481460 46 H 7.302469 4.030909 8.852375 2.142499 6.975420 47 H 10.748493 5.065557 13.191726 3.402125 10.819494 48 H 9.362706 5.889203 11.143616 3.402377 8.723735 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806700 6.141403 8.073281 7.518852 8.387845 33 H 5.731735 4.917700 6.823742 6.153633 7.008346 34 H 7.067669 6.470581 8.280205 7.775410 8.595858 35 H 6.224313 4.701917 7.166626 5.886390 7.024678 36 H 7.680958 6.375519 8.741122 7.614126 8.715059 37 H 6.504533 5.571537 7.605678 6.821177 7.746781 38 H 6.955596 5.255201 7.803152 6.327522 7.532618 39 H 8.826254 7.037827 9.711302 8.112436 9.396702 40 H 11.132475 10.224405 12.368122 11.554390 12.564779 41 H 11.230631 9.507918 12.165847 10.588800 11.876860 42 H 9.167878 8.470944 10.274645 9.656132 10.499839 43 H 2.913642 4.308268 4.247040 5.307088 5.284614 44 H 9.651592 8.133152 10.353563 8.948857 10.033943 45 H 1.083760 3.397305 2.129361 3.867023 3.382588 46 H 3.386467 1.082582 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327290 3.265166 0.000000 34 H 9.959648 2.608904 1.777350 0.000000 35 H 8.271460 3.056879 4.254525 4.738789 0.000000 36 H 9.999285 2.498745 4.718844 4.533598 1.773681 37 H 9.061946 2.475384 4.855802 4.874971 1.772258 38 H 8.700277 4.038326 2.603665 3.470058 3.477680 39 H 10.548656 4.311493 4.531879 4.585639 3.549694 40 H 13.927023 4.477940 6.132911 4.635491 6.447296 41 H 13.026658 5.789063 6.596794 6.113126 5.568041 42 H 11.771228 4.910176 3.575960 2.545158 6.840909 43 H 6.623875 5.149572 4.681475 5.390028 5.915658 44 H 11.009873 6.969151 4.770592 5.190581 7.126345 45 H 4.580013 6.836103 5.939832 7.091010 6.682317 46 H 4.595034 5.574937 4.423505 5.960624 3.854150 47 H 2.673218 8.949870 7.714342 9.121489 8.182280 48 H 2.673266 8.047475 6.637889 8.294787 6.107435 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163260 4.707230 2.416137 0.000000 40 H 4.955243 6.143329 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770822 2.497654 4.292754 42 H 6.428788 7.184711 4.526900 5.369522 4.672761 43 H 6.811780 5.584850 6.680562 8.355612 9.334169 44 H 7.266025 8.341990 3.683774 4.666416 7.111651 45 H 7.984763 6.706495 7.484848 9.329373 11.167893 46 H 5.552057 4.969825 4.337229 6.019888 9.470275 47 H 9.723166 8.514040 8.835208 10.768340 13.269615 48 H 7.863688 7.240130 6.406136 8.085276 11.896585 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484355 7.601732 0.000000 44 H 5.792648 4.165204 9.321235 0.000000 45 H 11.664989 9.217986 2.253655 10.135793 0.000000 46 H 8.490723 7.914196 4.778590 7.370293 4.288528 47 H 13.215802 11.090402 4.696735 11.287858 2.452411 48 H 10.533812 10.054315 6.327501 8.902459 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2986818923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2590 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000580 -0.000002943 -0.000002157 2 9 0.000000405 -0.000002132 -0.000000417 3 9 -0.000000228 0.000001305 0.000000392 4 8 -0.000000307 0.000001368 0.000000551 5 7 -0.000000127 -0.000000796 0.000002932 6 7 0.000000344 -0.000000210 -0.000001437 7 7 -0.000000097 0.000000538 0.000003370 8 7 -0.000000019 -0.000001042 0.000005261 9 7 -0.000000238 0.000002231 -0.000000726 10 6 -0.000000031 0.000000108 0.000000176 11 6 0.000000052 -0.000000348 -0.000001495 12 6 0.000000207 -0.000001246 0.000001285 13 6 -0.000000121 0.000000451 0.000000017 14 6 -0.000000083 0.000000923 -0.000002731 15 6 0.000000174 -0.000001032 -0.000001365 16 6 0.000000066 -0.000000758 0.000000069 17 6 -0.000000324 0.000001881 0.000000657 18 6 0.000000045 -0.000001173 -0.000001745 19 6 0.000000211 -0.000000450 0.000000104 20 6 -0.000000488 0.000002173 0.000000657 21 6 0.000000177 -0.000001809 0.000004047 22 6 0.000000643 -0.000002600 -0.000001821 23 6 -0.000000247 0.000001052 0.000000131 24 6 0.000000268 -0.000000428 -0.000001330 25 6 -0.000000085 0.000000159 0.000004920 26 6 0.000000318 -0.000001226 -0.000001726 27 6 -0.000000193 0.000001072 -0.000000972 28 6 0.000000083 -0.000000575 -0.000001484 29 6 -0.000000159 0.000001703 -0.000000592 30 6 0.000000033 0.000001022 -0.000001251 31 6 -0.000000739 0.000001469 -0.000000530 32 1 0.000000335 -0.000001237 -0.000001867 33 1 0.000000220 -0.000001320 0.000001378 34 1 0.000000378 -0.000002337 0.000000967 35 1 -0.000000298 0.000001933 -0.000002270 36 1 -0.000000157 0.000001484 -0.000002575 37 1 -0.000000022 0.000000672 -0.000003790 38 1 -0.000000299 0.000001544 0.000001738 39 1 -0.000000530 0.000002758 0.000000813 40 1 0.000000237 -0.000001376 -0.000000257 41 1 -0.000000685 0.000003326 0.000000852 42 1 0.000000400 -0.000002718 0.000003431 43 1 0.000000751 -0.000003554 -0.000002176 44 1 -0.000000411 0.000001187 0.000005814 45 1 0.000000516 -0.000002380 -0.000002153 46 1 -0.000000292 0.000001648 -0.000000636 47 1 0.000000292 -0.000001185 -0.000001764 48 1 -0.000000557 0.000002869 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005814 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000069 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.50D-11 DEPred=-3.48D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.68794353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53931 0.46069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55804 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 -0.00000 0.00000 -0.00000 2.61528 R35 2.04535 0.00000 -0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 0.00000 1.85475 A18 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 0.00000 -0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 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-3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 -0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 -0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.563472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748003 -1.742075 2.564947 2 9 0 -3.544091 -1.096343 1.742053 3 9 0 -7.012065 -1.095454 -1.396313 4 8 0 -0.865237 0.259291 -1.277704 5 7 0 -2.115882 2.041377 0.698039 6 7 0 1.541447 -1.027592 0.241443 7 7 0 -1.825227 2.732973 -0.428520 8 7 0 -3.466584 3.760625 0.715409 9 7 0 8.631483 0.989024 -1.646319 10 6 0 -1.554567 -0.222003 -0.147395 11 6 0 -0.891106 -1.573621 0.259069 12 6 0 -1.418871 0.803644 1.001186 13 6 0 -3.034125 -0.459181 -0.479895 14 6 0 -0.807389 -2.533700 -0.931474 15 6 0 0.474805 -1.398863 0.874044 16 6 0 -3.958745 -0.882460 0.470398 17 6 0 -3.520403 -0.262393 -1.771218 18 6 0 2.647329 -0.984032 1.066482 19 6 0 -5.295153 -1.103975 0.198055 20 6 0 -4.854920 -0.471487 -2.097408 21 6 0 -3.096835 2.668733 1.361369 22 6 0 2.403776 -1.338300 2.362184 23 6 0 -5.719129 -0.888638 -1.101633 24 6 0 3.943467 -0.568812 0.499208 25 6 0 -2.662916 3.751184 -0.373815 26 6 0 5.124071 -0.627790 1.248197 27 6 0 4.002251 -0.102910 -0.818244 28 6 0 6.330473 -0.227762 0.702124 29 6 0 5.204199 0.298755 -1.375193 30 6 0 6.375569 0.238869 -0.615463 31 6 0 7.623724 0.653788 -1.186143 32 1 0 -1.536244 -2.013702 1.023161 33 1 0 -0.361599 1.030399 1.145513 34 1 0 -1.833011 0.414620 1.929564 35 1 0 -0.149576 -2.126507 -1.698775 36 1 0 -1.795143 -2.698568 -1.365909 37 1 0 -0.410378 -3.497895 -0.606908 38 1 0 -1.056871 1.213286 -1.356930 39 1 0 -2.821399 0.056202 -2.533923 40 1 0 -5.975925 -1.431753 0.973039 41 1 0 -5.224425 -0.316758 -3.103697 42 1 0 -3.499203 2.303486 2.295371 43 1 0 3.089947 -1.379086 3.194269 44 1 0 -2.689102 4.508838 -1.143972 45 1 0 5.108115 -0.995634 2.267497 46 1 0 3.089309 -0.059200 -1.398426 47 1 0 7.239624 -0.277842 1.289867 48 1 0 5.240129 0.660063 -2.396426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417714 0.000000 3 F 8.736609 4.677198 0.000000 4 O 4.623199 4.258278 6.295466 0.000000 5 N 5.099186 3.602087 6.180503 2.939983 0.000000 6 N 2.557090 5.302760 8.709157 3.123460 4.796156 7 N 5.967278 4.725414 6.518954 2.786000 1.353484 8 N 7.173789 4.964891 6.372700 4.795711 2.186438 9 N 9.345744 12.809155 15.783794 9.531846 11.050309 10 C 3.869011 2.879703 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358858 2.392051 3.842003 12 C 3.690715 2.945402 6.374825 2.407523 1.452483 13 C 5.022088 2.367086 4.131424 2.420078 2.912643 14 C 3.907796 4.086966 6.386128 2.814964 5.029792 15 C 1.746878 4.122680 7.829419 3.029060 4.310208 16 C 5.222983 1.354544 3.585072 3.732190 3.463638 17 C 6.261874 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969035 4.402178 5.654823 19 C 6.521432 2.334567 2.343047 4.864207 4.500109 20 C 7.398966 4.104898 2.352476 4.138058 4.650950 21 C 5.973827 3.810611 6.091218 4.213092 1.340094 22 C 1.716313 5.985000 10.141170 5.146603 5.883783 23 C 7.483044 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130769 5.192957 6.600631 25 C 7.102576 5.362079 6.591700 4.030134 2.090827 26 C 4.703768 8.694853 12.429720 6.560404 7.735893 27 C 4.972220 8.030524 11.074045 4.902524 6.657976 28 C 6.076778 9.967091 13.534387 7.478983 8.745852 29 C 6.288670 9.391278 12.295583 6.070347 7.805038 30 C 6.760817 10.283012 13.476605 7.271056 8.779468 31 C 8.190627 11.677217 14.741449 8.498616 10.016760 32 H 2.769235 2.321596 6.056538 3.303138 4.109179 33 H 3.306452 3.873906 7.430264 2.592342 2.073600 34 H 3.422963 2.290408 6.337538 3.353696 2.059856 35 H 4.374101 4.941991 6.946100 2.526164 5.194453 36 H 4.778503 3.909652 5.457763 3.101844 5.179752 37 H 3.805970 4.594043 7.069452 3.843607 5.940974 38 H 5.231906 4.596123 6.387188 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333646 3.858011 40 H 6.916768 2.572489 2.607779 5.834775 5.199826 41 H 8.356730 5.187732 2.591753 4.761155 5.447663 42 H 5.871797 3.444853 6.125481 4.887061 2.129260 43 H 2.452042 6.797009 11.099754 6.190824 6.710543 44 H 8.040130 6.362248 7.082357 4.626339 3.132084 45 H 4.433534 8.668731 12.662236 7.058627 7.992044 46 H 4.901235 7.412171 10.154387 3.969188 5.991795 47 H 6.775762 10.824183 14.525656 8.518785 9.656839 48 H 7.110886 9.867852 12.417662 6.219941 8.099053 6 7 8 9 10 6 N 0.000000 7 N 5.091679 0.000000 8 N 6.944930 2.249154 0.000000 9 N 7.609139 10.670857 12.634190 0.000000 10 C 3.222650 2.980633 4.501285 10.366725 0.000000 11 C 2.493145 4.460057 5.941003 10.043772 1.559572 12 C 3.562881 2.435466 3.608121 10.394868 1.545835 13 C 4.666828 3.413784 4.407101 11.812886 1.534895 14 C 3.026736 5.387653 7.028661 10.100143 2.552841 15 C 1.294508 4.904986 6.494616 8.864854 2.558650 16 C 5.506869 4.293169 4.675521 12.903364 2.568646 17 C 5.500787 3.694411 4.729787 12.216791 2.550087 18 C 1.380420 6.004574 7.746932 6.860200 4.439607 19 C 6.837164 5.211059 5.222609 14.203294 3.858651 20 C 6.833228 4.715166 5.267845 13.572754 3.841500 21 C 6.035787 2.196546 1.321441 12.223791 3.607121 22 C 2.310344 6.499827 7.948083 7.763303 4.817944 23 C 7.385061 5.360187 5.476426 14.483175 4.324182 24 C 2.458988 6.711207 8.584849 5.385874 5.546778 25 C 6.394679 1.319648 1.353654 11.696677 4.131092 26 C 3.742804 7.899294 9.661335 4.826412 6.834950 27 C 2.834348 6.492582 8.547660 4.827817 5.598433 28 C 4.877163 8.749843 10.577795 3.505767 7.930673 29 C 4.217636 7.498963 9.567530 3.506602 6.889092 30 C 5.070201 8.573713 10.537645 2.591244 7.957295 31 C 6.469863 9.704622 11.673186 1.157465 9.278310 32 H 3.325008 4.972103 6.096210 10.932756 2.140262 33 H 2.945209 2.741996 4.156929 9.416558 2.159467 34 H 4.039393 3.306868 3.916438 11.073505 2.190109 35 H 2.798503 5.294893 7.175594 9.317525 2.829826 36 H 4.063075 5.511918 6.989047 11.063069 2.770564 37 H 3.260632 6.391974 7.985927 10.147319 3.500255 38 H 3.785180 1.939527 4.073113 9.695269 1.941837 39 H 5.283152 3.548264 4.969625 11.525039 2.716206 40 H 7.563694 6.044634 5.772691 15.036541 4.718821 41 H 7.581047 5.292633 5.856673 13.993399 4.713444 42 H 6.381446 3.225869 2.149558 12.822569 4.015820 43 H 3.352698 7.361560 8.691920 7.729675 5.837557 44 H 7.104152 2.100440 2.149791 11.865795 4.966004 45 H 4.102076 8.321193 9.927560 5.627695 7.128922 46 H 2.454145 5.734947 7.876490 5.645876 4.812190 47 H 5.842134 9.705122 11.456968 3.487609 8.911040 48 H 4.846316 7.621606 9.752121 3.488862 7.211386 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481737 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676962 4.442300 5.911486 4.281165 2.220130 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172158 21 C 4.906921 2.534532 3.630156 6.128949 5.435020 22 C 3.915956 4.588340 6.198470 4.752762 2.437038 23 C 5.062659 5.077192 2.789307 5.182700 6.521384 24 C 4.943723 5.557903 7.046805 5.336503 3.586238 25 C 5.647425 3.482280 4.228029 6.576758 6.158363 26 C 6.168899 6.702246 8.340917 6.600430 4.727602 27 C 5.221929 5.789709 7.053510 5.390195 4.121433 28 C 7.359269 7.823399 9.441739 7.676918 5.974101 29 C 6.582503 7.054583 8.321419 6.660246 5.505283 30 C 7.540191 7.980339 9.436525 7.705964 6.302366 31 C 8.919210 9.304590 10.739052 9.017128 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583522 34 H 2.762398 1.088455 2.830494 4.234387 3.119112 35 H 2.165342 4.181709 3.547714 1.089622 2.745672 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420654 2.734204 3.779307 3.761196 39 H 3.766054 3.875919 2.128357 3.651257 4.959477 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708555 3.420823 5.398480 7.033818 42 H 5.097122 2.872668 3.943441 6.407555 5.614294 43 H 4.949952 5.468397 7.200692 5.791728 3.496112 44 H 6.495970 4.465832 5.024068 7.292691 6.998831 45 H 6.352834 6.887851 8.609995 6.898713 4.855086 46 H 4.569952 5.179414 6.204848 4.639553 3.714088 47 H 8.297611 8.730549 10.426642 8.647408 6.869670 48 H 7.045072 7.477077 8.566743 6.994189 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633690 6.827460 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761342 4.310918 6.813594 4.518763 4.991491 22 C 6.653444 7.303319 1.365162 8.000741 8.563177 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908487 7.807565 1.474511 9.259006 9.174067 25 C 4.884929 4.335531 7.259161 5.552322 5.060297 26 C 9.119615 9.163913 2.508821 10.482832 10.526052 27 C 8.102207 7.584452 2.482817 9.406206 8.956651 28 C 10.312630 10.156691 3.777599 11.669490 11.532988 29 C 9.421307 8.751594 3.760971 10.708835 10.114383 30 C 10.451532 9.975835 4.268981 11.775856 11.350095 31 C 11.800753 11.197020 5.702743 13.111182 12.562373 32 H 2.730159 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489618 3.621854 5.458313 5.741266 34 H 2.886231 4.123278 4.772272 4.158206 5.112106 35 H 4.556615 3.852615 4.095677 5.578575 5.003825 36 H 3.369191 3.012597 5.347122 4.151961 3.854507 37 H 4.537841 4.636415 4.297594 5.499077 5.579847 38 H 4.018974 2.901423 4.941884 5.074516 4.220420 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833551 2.163827 8.933093 3.395037 1.083093 42 H 3.700264 4.808465 7.077979 4.385767 5.369819 43 H 7.572989 8.342649 2.208950 8.908584 9.588874 44 H 5.769253 4.883559 7.970898 6.332157 5.513932 45 H 9.243934 9.555112 2.738255 10.607653 10.889867 46 H 7.337938 6.623334 2.669537 8.598809 7.985571 47 H 11.244579 11.186986 4.651643 12.609329 12.561414 48 H 9.757938 8.831123 4.627893 10.992512 10.162669 21 22 23 24 25 21 C 0.000000 22 C 6.878566 0.000000 23 C 5.059416 8.842047 0.000000 24 C 7.796850 2.536422 9.799527 0.000000 25 C 2.090658 7.685044 5.603401 7.941589 0.000000 26 C 8.857944 3.024202 11.097960 1.399389 9.079840 27 C 7.926522 3.767815 9.757198 1.398642 7.712070 28 C 9.884252 4.405456 12.201770 2.419770 9.892963 29 C 9.056088 4.948768 10.991079 2.419814 8.649481 30 C 9.976901 5.208549 12.156864 2.794631 9.699946 31 C 11.201795 6.618678 13.431974 4.228410 10.773519 32 H 4.947224 4.215792 4.824629 5.691174 6.037785 33 H 3.195661 3.839052 6.118455 4.637756 3.873898 34 H 2.645963 4.605459 5.097897 6.031646 4.138472 35 H 6.406649 4.861302 5.736621 4.900055 6.528373 36 H 6.159575 5.777536 4.329360 6.398919 6.583053 37 H 7.008457 4.625885 5.935976 5.362741 7.594565 38 H 3.697152 5.684934 5.120538 5.623566 3.160194 39 H 4.698349 7.295132 3.367642 7.440023 4.282999 40 H 5.025330 8.494577 2.159903 9.968125 6.297054 41 H 5.777249 9.439748 2.140102 9.853664 5.528267 42 H 1.080585 6.936298 5.163077 8.177385 3.149565 43 H 7.617128 1.079287 9.813008 2.940815 8.493900 44 H 3.135119 8.509968 6.189960 8.513139 1.080679 45 H 9.031603 2.727606 11.339827 2.159960 9.481441 46 H 7.302498 4.030910 8.852380 2.142499 6.975454 47 H 10.748479 5.065556 13.191725 3.402125 10.819482 48 H 9.362733 5.889204 11.143622 3.402377 8.723767 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806701 6.141402 8.073281 7.518851 8.387845 33 H 5.731728 4.917715 6.823737 6.153647 7.008351 34 H 7.067663 6.470592 8.280201 7.775420 8.595861 35 H 6.224319 4.701909 7.166629 5.886382 7.024676 36 H 7.680963 6.375512 8.741125 7.614119 8.715058 37 H 6.504540 5.571524 7.605683 6.821165 7.746777 38 H 6.955594 5.255214 7.803151 6.327534 7.532623 39 H 8.826255 7.037832 9.711303 8.112442 9.396706 40 H 11.132474 10.224408 12.368121 11.554394 12.564781 41 H 11.230631 9.507922 12.165848 10.588804 11.876863 42 H 9.167868 8.470960 10.274638 9.656148 10.499844 43 H 2.913641 4.308269 4.247039 5.307090 5.284615 44 H 9.651585 8.133174 10.353559 8.948880 10.033953 45 H 1.083760 3.397305 2.129361 3.867023 3.382587 46 H 3.386467 1.082582 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327295 3.265166 0.000000 34 H 9.959651 2.608905 1.777350 0.000000 35 H 8.271458 3.056879 4.254525 4.738789 0.000000 36 H 9.999283 2.498745 4.718844 4.533599 1.773681 37 H 9.061941 2.475384 4.855802 4.874972 1.772258 38 H 8.700283 4.038326 2.603665 3.470058 3.477680 39 H 10.548660 4.311493 4.531879 4.585639 3.549695 40 H 13.927024 4.477940 6.132911 4.635491 6.447296 41 H 13.026661 5.789063 6.596794 6.113126 5.568042 42 H 11.771234 4.910177 3.575959 2.545157 6.840910 43 H 6.623875 5.149571 4.681473 5.390025 5.915659 44 H 11.009885 6.969151 4.770592 5.190581 7.126345 45 H 4.580012 6.836105 5.939817 7.090997 6.682327 46 H 4.595033 5.574935 4.423530 5.960642 3.854133 47 H 2.673218 8.949871 7.714332 9.121481 8.182287 48 H 2.673265 8.047473 6.637910 8.294802 6.107422 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163260 4.707230 2.416137 0.000000 40 H 4.955244 6.143329 6.051618 4.946092 0.000000 41 H 4.522488 6.287180 4.770821 2.497653 4.292754 42 H 6.428790 7.184712 4.526900 5.369523 4.672764 43 H 6.811781 5.584852 6.680562 8.355612 9.334167 44 H 7.266025 8.341990 3.683775 4.666415 7.111650 45 H 7.984772 6.706510 7.484841 9.329372 11.167890 46 H 5.552044 4.969803 4.337252 6.019896 9.470281 47 H 9.723172 8.514049 8.835203 10.768340 13.269613 48 H 7.863677 7.240112 6.406155 8.085283 11.896591 41 42 43 44 45 41 H 0.000000 42 H 6.244357 0.000000 43 H 10.484354 7.601727 0.000000 44 H 5.792647 4.165204 9.321233 0.000000 45 H 11.664989 9.217966 2.253651 10.135774 0.000000 46 H 8.490728 7.914222 4.778593 7.370329 4.288528 47 H 13.215802 11.090387 4.696734 11.287846 2.452410 48 H 10.533817 10.054339 6.327503 8.902495 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2985719998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2071. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2308 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000559 -0.000002914 -0.000002267 2 9 0.000000408 -0.000002109 -0.000000448 3 9 -0.000000182 0.000001313 0.000000406 4 8 -0.000000287 0.000001375 0.000000509 5 7 -0.000000078 -0.000001108 0.000003164 6 7 0.000000203 -0.000000236 -0.000001420 7 7 0.000000110 0.000000411 0.000003353 8 7 0.000000182 -0.000001167 0.000005029 9 7 -0.000000426 0.000002185 -0.000000649 10 6 0.000000106 0.000000154 0.000000178 11 6 0.000000164 -0.000000375 -0.000001402 12 6 0.000000194 -0.000001157 0.000001274 13 6 -0.000000115 0.000000451 0.000000065 14 6 -0.000000066 0.000000921 -0.000002732 15 6 0.000000179 -0.000001028 -0.000001363 16 6 -0.000000072 -0.000000821 0.000000216 17 6 -0.000000428 0.000001888 0.000000490 18 6 0.000000024 -0.000001197 -0.000001743 19 6 0.000000263 -0.000000424 0.000000098 20 6 -0.000000517 0.000002152 0.000000687 21 6 0.000000179 -0.000001558 0.000003781 22 6 0.000000648 -0.000002621 -0.000001756 23 6 -0.000000255 0.000001060 0.000000079 24 6 0.000000217 -0.000000419 -0.000001393 25 6 -0.000000586 0.000000504 0.000005236 26 6 0.000000442 -0.000001314 -0.000001679 27 6 -0.000000215 0.000001180 -0.000001042 28 6 0.000000110 -0.000000704 -0.000001386 29 6 -0.000000349 0.000001786 -0.000000607 30 6 -0.000000151 0.000000963 -0.000001146 31 6 -0.000000212 0.000001632 -0.000000757 32 1 0.000000316 -0.000001227 -0.000001875 33 1 0.000000210 -0.000001336 0.000001368 34 1 0.000000373 -0.000002335 0.000000955 35 1 -0.000000300 0.000001935 -0.000002272 36 1 -0.000000179 0.000001478 -0.000002588 37 1 -0.000000030 0.000000678 -0.000003790 38 1 -0.000000294 0.000001514 0.000001733 39 1 -0.000000496 0.000002752 0.000000814 40 1 0.000000240 -0.000001365 -0.000000261 41 1 -0.000000672 0.000003315 0.000000867 42 1 0.000000394 -0.000002762 0.000003466 43 1 0.000000781 -0.000003551 -0.000002156 44 1 -0.000000365 0.000001136 0.000005803 45 1 0.000000519 -0.000002487 -0.000002174 46 1 -0.000000301 0.000001736 -0.000000584 47 1 0.000000320 -0.000001280 -0.000001799 48 1 -0.000000564 0.000002980 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005803 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000095 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= -1.14D-11 DEPred=-1.56D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.28125952D-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: 0.34715 0.65285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 0.00000 -0.00000 2.74480 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 0.00000 2.49377 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.975389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748003 -1.742076 2.564948 2 9 0 -3.544091 -1.096339 1.742055 3 9 0 -7.012065 -1.095455 -1.396311 4 8 0 -0.865237 0.259288 -1.277705 5 7 0 -2.115882 2.041378 0.698036 6 7 0 1.541447 -1.027592 0.241444 7 7 0 -1.825226 2.732972 -0.428524 8 7 0 -3.466583 3.760626 0.715402 9 7 0 8.631482 0.989029 -1.646318 10 6 0 -1.554567 -0.222004 -0.147396 11 6 0 -0.891106 -1.573622 0.259071 12 6 0 -1.418870 0.803645 1.001185 13 6 0 -3.034125 -0.459182 -0.479895 14 6 0 -0.807389 -2.533703 -0.931471 15 6 0 0.474805 -1.398863 0.874045 16 6 0 -3.958745 -0.882459 0.470399 17 6 0 -3.520403 -0.262396 -1.771218 18 6 0 2.647328 -0.984032 1.066482 19 6 0 -5.295153 -1.103973 0.198057 20 6 0 -4.854921 -0.471490 -2.097408 21 6 0 -3.096835 2.668734 1.361364 22 6 0 2.403776 -1.338301 2.362184 23 6 0 -5.719129 -0.888638 -1.101632 24 6 0 3.943467 -0.568812 0.499209 25 6 0 -2.662914 3.751184 -0.373820 26 6 0 5.124073 -0.627803 1.248193 27 6 0 4.002248 -0.102897 -0.818239 28 6 0 6.330475 -0.227774 0.702120 29 6 0 5.204196 0.298770 -1.375188 30 6 0 6.375568 0.238872 -0.615462 31 6 0 7.623723 0.653791 -1.186142 32 1 0 -1.536244 -2.013701 1.023163 33 1 0 -0.361598 1.030400 1.145511 34 1 0 -1.833010 0.414622 1.929562 35 1 0 -0.149575 -2.126510 -1.698772 36 1 0 -1.795143 -2.698570 -1.365906 37 1 0 -0.410380 -3.497897 -0.606903 38 1 0 -1.056869 1.213283 -1.356932 39 1 0 -2.821399 0.056198 -2.533923 40 1 0 -5.975925 -1.431750 0.973041 41 1 0 -5.224425 -0.316762 -3.103696 42 1 0 -3.499204 2.303488 2.295366 43 1 0 3.089948 -1.379086 3.194269 44 1 0 -2.689099 4.508837 -1.143979 45 1 0 5.108118 -0.995659 2.267488 46 1 0 3.089305 -0.059177 -1.398417 47 1 0 7.239627 -0.277864 1.289860 48 1 0 5.240124 0.660088 -2.396417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417715 0.000000 3 F 8.736610 4.677198 0.000000 4 O 4.623200 4.258278 6.295466 0.000000 5 N 5.099188 3.602086 6.180503 2.939984 0.000000 6 N 2.557090 5.302760 8.709157 3.123460 4.796155 7 N 5.967280 4.725414 6.518955 2.786000 1.353484 8 N 7.173791 4.964890 6.372699 4.795711 2.186438 9 N 9.345744 12.809153 15.783793 9.531845 11.050305 10 C 3.869012 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358858 2.392051 3.842003 12 C 3.690717 2.945402 6.374825 2.407524 1.452483 13 C 5.022089 2.367086 4.131424 2.420078 2.912643 14 C 3.907795 4.086966 6.386128 2.814964 5.029792 15 C 1.746878 4.122680 7.829419 3.029061 4.310208 16 C 5.222983 1.354544 3.585072 3.732191 3.463637 17 C 6.261875 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969035 4.402179 5.654823 19 C 6.521432 2.334567 2.343047 4.864207 4.500108 20 C 7.398966 4.104898 2.352476 4.138058 4.650951 21 C 5.973830 3.810609 6.091217 4.213092 1.340094 22 C 1.716313 5.985001 10.141170 5.146604 5.883785 23 C 7.483045 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130769 5.192957 6.600630 25 C 7.102578 5.362078 6.591700 4.030134 2.090827 26 C 4.703768 8.694854 12.429720 6.560406 7.735899 27 C 4.972220 8.030521 11.074044 4.902520 6.657966 28 C 6.076777 9.967092 13.534388 7.478984 8.745856 29 C 6.288670 9.391276 12.295582 6.070344 7.805028 30 C 6.760817 10.283011 13.476604 7.271055 8.779466 31 C 8.190627 11.677216 14.741449 8.498615 10.016756 32 H 2.769235 2.321596 6.056538 3.303138 4.109178 33 H 3.306454 3.873906 7.430264 2.592342 2.073600 34 H 3.422965 2.290407 6.337537 3.353696 2.059856 35 H 4.374100 4.941992 6.946101 2.526164 5.194453 36 H 4.778503 3.909653 5.457763 3.101843 5.179752 37 H 3.805968 4.594043 7.069452 3.843607 5.940974 38 H 5.231907 4.596123 6.387189 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333645 3.858012 40 H 6.916768 2.572489 2.607779 5.834775 5.199825 41 H 8.356731 5.187732 2.591753 4.761155 5.447663 42 H 5.871800 3.444851 6.125479 4.887061 2.129260 43 H 2.452042 6.797010 11.099754 6.190825 6.710545 44 H 8.040132 6.362248 7.082358 4.626339 3.132084 45 H 4.433534 8.668734 12.662236 7.058630 7.992055 46 H 4.901235 7.412167 10.154386 3.969180 5.991778 47 H 6.775762 10.824185 14.525657 8.518788 9.656846 48 H 7.110885 9.867849 12.417660 6.219935 8.099038 6 7 8 9 10 6 N 0.000000 7 N 5.091678 0.000000 8 N 6.944928 2.249154 0.000000 9 N 7.609139 10.670852 12.634186 0.000000 10 C 3.222649 2.980633 4.501285 10.366723 0.000000 11 C 2.493145 4.460057 5.941003 10.043772 1.559572 12 C 3.562880 2.435466 3.608121 10.394865 1.545835 13 C 4.666828 3.413784 4.407100 11.812885 1.534895 14 C 3.026736 5.387653 7.028661 10.100145 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506868 4.293170 4.675519 12.903363 2.568646 17 C 5.500787 3.694413 4.729787 12.216790 2.550087 18 C 1.380420 6.004573 7.746932 6.860200 4.439607 19 C 6.837164 5.211060 5.222608 14.203293 3.858651 20 C 6.833227 4.715167 5.267844 13.572754 3.841500 21 C 6.035786 2.196546 1.321441 12.223788 3.607120 22 C 2.310344 6.499828 7.948085 7.763303 4.817944 23 C 7.385061 5.360188 5.476425 14.483175 4.324182 24 C 2.458988 6.711205 8.584848 5.385874 5.546778 25 C 6.394677 1.319648 1.353654 11.696672 4.131092 26 C 3.742804 7.899299 9.661342 4.826413 6.834952 27 C 2.834349 6.492571 8.547649 4.827817 5.598429 28 C 4.877163 8.749847 10.577800 3.505768 7.930674 29 C 4.217637 7.498952 9.567519 3.506602 6.889089 30 C 5.070201 8.573709 10.537642 2.591244 7.957294 31 C 6.469863 9.704617 11.673182 1.157465 9.278309 32 H 3.325008 4.972103 6.096209 10.932756 2.140262 33 H 2.945208 2.741996 4.156929 9.416555 2.159467 34 H 4.039392 3.306868 3.916438 11.073502 2.190109 35 H 2.798503 5.294894 7.175594 9.317526 2.829826 36 H 4.063075 5.511918 6.989046 11.063070 2.770564 37 H 3.260633 6.391975 7.985927 10.147322 3.500255 38 H 3.785178 1.939527 4.073112 9.695266 1.941837 39 H 5.283152 3.548266 4.969624 11.525038 2.716206 40 H 7.563694 6.044634 5.772689 15.036541 4.718821 41 H 7.581047 5.292635 5.856673 13.993399 4.713444 42 H 6.381446 3.225870 2.149558 12.822566 4.015820 43 H 3.352698 7.361561 8.691923 7.729674 5.837558 44 H 7.104151 2.100440 2.149791 11.865789 4.966004 45 H 4.102075 8.321203 9.927574 5.627695 7.128926 46 H 2.454147 5.734928 7.876471 5.645876 4.812184 47 H 5.842134 9.705129 11.456978 3.487609 8.911042 48 H 4.846317 7.621589 9.752103 3.488862 7.211381 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481737 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676962 4.442300 5.911486 4.281165 2.220130 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172158 21 C 4.906921 2.534532 3.630155 6.128948 5.435020 22 C 3.915956 4.588341 6.198471 4.752761 2.437038 23 C 5.062659 5.077192 2.789307 5.182700 6.521384 24 C 4.943723 5.557902 7.046804 5.336504 3.586238 25 C 5.647425 3.482279 4.228029 6.576758 6.158363 26 C 6.168899 6.702250 8.340918 6.600426 4.727601 27 C 5.221929 5.789702 7.053508 5.390200 4.121433 28 C 7.359268 7.823402 9.441740 7.676915 5.974100 29 C 6.582503 7.054576 8.321417 6.660250 5.505283 30 C 7.540192 7.980337 9.436524 7.705965 6.302366 31 C 8.919210 9.304587 10.739051 9.017129 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234387 3.119111 35 H 2.165342 4.181709 3.547714 1.089622 2.745672 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734205 3.779307 3.761196 39 H 3.766053 3.875919 2.128356 3.651256 4.959477 40 H 5.136659 5.075877 3.422148 5.617405 6.451574 41 H 5.627215 5.708555 3.420823 5.398481 7.033818 42 H 5.097122 2.872668 3.943440 6.407555 5.614295 43 H 4.949952 5.468398 7.200693 5.791728 3.496112 44 H 6.495970 4.465832 5.024068 7.292692 6.998831 45 H 6.352832 6.887859 8.609997 6.898707 4.855085 46 H 4.569954 5.179401 6.204844 4.639562 3.714089 47 H 8.297610 8.730554 10.426644 8.647404 6.869670 48 H 7.045074 7.477066 8.566740 6.994197 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827460 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761340 4.310917 6.813595 4.518762 4.991490 22 C 6.653444 7.303320 1.365162 8.000741 8.563177 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908486 7.807565 1.474511 9.259005 9.174067 25 C 4.884929 4.335531 7.259161 5.552321 5.060298 26 C 9.119616 9.163914 2.508820 10.482833 10.526053 27 C 8.102205 7.584451 2.482817 9.406204 8.956650 28 C 10.312631 10.156692 3.777599 11.669491 11.532988 29 C 9.421304 8.751592 3.760971 10.708833 10.114382 30 C 10.451531 9.975835 4.268981 11.775855 11.350095 31 C 11.800752 11.197020 5.702743 13.111182 12.562372 32 H 2.730159 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621854 5.458313 5.741266 34 H 2.886230 4.123278 4.772272 4.158206 5.112106 35 H 4.556616 3.852616 4.095676 5.578576 5.003827 36 H 3.369192 3.012597 5.347121 4.151962 3.854507 37 H 4.537841 4.636415 4.297594 5.499077 5.579847 38 H 4.018975 2.901424 4.941883 5.074516 4.220422 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700262 4.808463 7.077980 4.385765 5.369817 43 H 7.572990 8.342649 2.208950 8.908585 9.588874 44 H 5.769253 4.883560 7.970897 6.332157 5.513933 45 H 9.243936 9.555114 2.738255 10.607654 10.889868 46 H 7.337934 6.623331 2.669537 8.598806 7.985569 47 H 11.244581 11.186987 4.651643 12.609330 12.561416 48 H 9.757935 8.831120 4.627893 10.992510 10.162667 21 22 23 24 25 21 C 0.000000 22 C 6.878568 0.000000 23 C 5.059414 8.842048 0.000000 24 C 7.796850 2.536422 9.799527 0.000000 25 C 2.090658 7.685045 5.603401 7.941587 0.000000 26 C 8.857951 3.024202 11.097961 1.399388 9.079847 27 C 7.926512 3.767815 9.757196 1.398642 7.712058 28 C 9.884257 4.405456 12.201771 2.419770 9.892967 29 C 9.056079 4.948767 10.991078 2.419814 8.649469 30 C 9.976898 5.208549 12.156864 2.794631 9.699943 31 C 11.201792 6.618677 13.431974 4.228410 10.773514 32 H 4.947223 4.215792 4.824629 5.691174 6.037784 33 H 3.195661 3.839054 6.118455 4.637755 3.873898 34 H 2.645964 4.605460 5.097896 6.031645 4.138472 35 H 6.406649 4.861301 5.736622 4.900055 6.528373 36 H 6.159575 5.777535 4.329360 6.398919 6.583053 37 H 7.008457 4.625885 5.935976 5.362742 7.594565 38 H 3.697152 5.684934 5.120539 5.623565 3.160194 39 H 4.698348 7.295132 3.367642 7.440023 4.283000 40 H 5.025328 8.494578 2.159903 9.968125 6.297053 41 H 5.777248 9.439748 2.140102 9.853664 5.528268 42 H 1.080585 6.936300 5.163074 8.177385 3.149565 43 H 7.617130 1.079287 9.813009 2.940815 8.493901 44 H 3.135119 8.509969 6.189960 8.513137 1.080679 45 H 9.031617 2.727606 11.339828 2.159960 9.481454 46 H 7.302480 4.030909 8.852378 2.142499 6.975433 47 H 10.748489 5.065556 13.191726 3.402125 10.819491 48 H 9.362717 5.889203 11.143620 3.402376 8.723749 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806700 6.141403 8.073281 7.518852 8.387845 33 H 5.731733 4.917706 6.823741 6.153639 7.008349 34 H 7.067667 6.470586 8.280204 7.775414 8.595859 35 H 6.224314 4.701914 7.166626 5.886387 7.024677 36 H 7.680959 6.375516 8.741123 7.614123 8.715058 37 H 6.504536 5.571533 7.605680 6.821173 7.746780 38 H 6.955596 5.255206 7.803153 6.327527 7.532621 39 H 8.826255 7.037830 9.711303 8.112440 9.396705 40 H 11.132475 10.224406 12.368122 11.554392 12.564780 41 H 11.230632 9.507921 12.165849 10.588803 11.876863 42 H 9.167875 8.470951 10.274643 9.656139 10.499842 43 H 2.913641 4.308268 4.247039 5.307088 5.284614 44 H 9.651591 8.133162 10.353563 8.948867 10.033948 45 H 1.083760 3.397305 2.129361 3.867023 3.382588 46 H 3.386467 1.082582 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327292 3.265166 0.000000 34 H 9.959649 2.608904 1.777350 0.000000 35 H 8.271459 3.056879 4.254525 4.738789 0.000000 36 H 9.999284 2.498745 4.718843 4.533598 1.773681 37 H 9.061944 2.475384 4.855802 4.874971 1.772259 38 H 8.700280 4.038326 2.603664 3.470058 3.477680 39 H 10.548659 4.311492 4.531879 4.585639 3.549695 40 H 13.927023 4.477940 6.132911 4.635490 6.447297 41 H 13.026661 5.789063 6.596794 6.113126 5.568043 42 H 11.771231 4.910176 3.575960 2.545158 6.840909 43 H 6.623874 5.149571 4.681475 5.390027 5.915658 44 H 11.009879 6.969151 4.770591 5.190581 7.126346 45 H 4.580012 6.836103 5.939827 7.091005 6.682319 46 H 4.595033 5.574936 4.423514 5.960631 3.854144 47 H 2.673218 8.949870 7.714339 9.121486 8.182282 48 H 2.673265 8.047474 6.637897 8.294793 6.107430 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163259 4.707230 2.416138 0.000000 40 H 4.955245 6.143329 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770823 2.497654 4.292754 42 H 6.428789 7.184711 4.526900 5.369522 4.672761 43 H 6.811780 5.584851 6.680562 8.355612 9.334167 44 H 7.266025 8.341990 3.683775 4.666416 7.111650 45 H 7.984766 6.706500 7.484846 9.329373 11.167891 46 H 5.552052 4.969817 4.337238 6.019893 9.470278 47 H 9.723167 8.514043 8.835207 10.768341 13.269614 48 H 7.863684 7.240124 6.406144 8.085280 11.896588 41 42 43 44 45 41 H 0.000000 42 H 6.244356 0.000000 43 H 10.484355 7.601730 0.000000 44 H 5.792648 4.165204 9.321235 0.000000 45 H 11.664990 9.217979 2.253653 10.135787 0.000000 46 H 8.490726 7.914206 4.778591 7.370308 4.288528 47 H 13.215803 11.090397 4.696734 11.287855 2.452411 48 H 10.533816 10.054325 6.327501 8.902474 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2986192733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1635 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2689 1945. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000584 -0.000002917 -0.000002190 2 9 0.000000406 -0.000002130 -0.000000445 3 9 -0.000000215 0.000001310 0.000000388 4 8 -0.000000279 0.000001409 0.000000528 5 7 0.000000053 -0.000001095 0.000003020 6 7 0.000000140 -0.000000271 -0.000001399 7 7 -0.000000048 0.000000356 0.000003565 8 7 0.000000101 -0.000001011 0.000005016 9 7 -0.000000379 0.000002186 -0.000000656 10 6 0.000000070 0.000000152 0.000000209 11 6 0.000000161 -0.000000378 -0.000001425 12 6 0.000000168 -0.000001125 0.000001298 13 6 -0.000000126 0.000000420 0.000000145 14 6 -0.000000079 0.000000955 -0.000002679 15 6 0.000000225 -0.000001001 -0.000001476 16 6 0.000000002 -0.000000786 0.000000122 17 6 -0.000000424 0.000001887 0.000000500 18 6 0.000000076 -0.000001168 -0.000001676 19 6 0.000000219 -0.000000440 0.000000061 20 6 -0.000000478 0.000002173 0.000000656 21 6 0.000000251 -0.000001640 0.000003730 22 6 0.000000615 -0.000002624 -0.000001834 23 6 -0.000000233 0.000001043 0.000000163 24 6 0.000000134 -0.000000427 -0.000001425 25 6 -0.000000478 0.000000456 0.000005147 26 6 0.000000463 -0.000001233 -0.000001666 27 6 -0.000000169 0.000001112 -0.000001039 28 6 0.000000145 -0.000000572 -0.000001522 29 6 -0.000000264 0.000001708 -0.000000600 30 6 -0.000000128 0.000000939 -0.000001078 31 6 -0.000000363 0.000001594 -0.000000720 32 1 0.000000305 -0.000001239 -0.000001878 33 1 0.000000197 -0.000001352 0.000001359 34 1 0.000000391 -0.000002318 0.000000953 35 1 -0.000000289 0.000001930 -0.000002289 36 1 -0.000000193 0.000001472 -0.000002598 37 1 -0.000000015 0.000000669 -0.000003801 38 1 -0.000000310 0.000001485 0.000001723 39 1 -0.000000518 0.000002766 0.000000799 40 1 0.000000249 -0.000001370 -0.000000257 41 1 -0.000000664 0.000003324 0.000000874 42 1 0.000000380 -0.000002784 0.000003511 43 1 0.000000773 -0.000003554 -0.000002140 44 1 -0.000000388 0.000001151 0.000005825 45 1 0.000000508 -0.000002422 -0.000002124 46 1 -0.000000295 0.000001672 -0.000000612 47 1 0.000000274 -0.000001214 -0.000001782 48 1 -0.000000554 0.000002899 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005825 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000038 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.00D-11 DEPred=-1.98D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.39697374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87426 0.12574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 -0.00000 0.00000 0.00000 2.61528 R35 2.04535 0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 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1.98287 0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 -0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 -0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 -0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 -0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 -0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 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2.10847 A73 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 -0.00000 0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14116 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 0.00000 0.00000 -0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13170 -0.00000 0.00000 -0.00000 0.00000 3.13170 D5 -2.81383 0.00000 -0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 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-0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 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 NO Predicted change in Energy=-1.524034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742071 2.564950 2 9 0 -3.544094 -1.096341 1.742053 3 9 0 -7.012062 -1.095455 -1.396319 4 8 0 -0.865235 0.259291 -1.277700 5 7 0 -2.115884 2.041378 0.698039 6 7 0 1.541448 -1.027592 0.241445 7 7 0 -1.825225 2.732974 -0.428518 8 7 0 -3.466590 3.760623 0.715403 9 7 0 8.631482 0.989022 -1.646324 10 6 0 -1.554567 -0.222003 -0.147393 11 6 0 -0.891105 -1.573620 0.259073 12 6 0 -1.418873 0.803645 1.001188 13 6 0 -3.034125 -0.459181 -0.479895 14 6 0 -0.807389 -2.533701 -0.931469 15 6 0 0.474806 -1.398861 0.874047 16 6 0 -3.958746 -0.882460 0.470397 17 6 0 -3.520400 -0.262394 -1.771219 18 6 0 2.647329 -0.984031 1.066483 19 6 0 -5.295153 -1.103975 0.198052 20 6 0 -4.854917 -0.471488 -2.097411 21 6 0 -3.096842 2.668731 1.361365 22 6 0 2.403777 -1.338297 2.362186 23 6 0 -5.719127 -0.888639 -1.101637 24 6 0 3.943467 -0.568812 0.499208 25 6 0 -2.662917 3.751184 -0.373816 26 6 0 5.124074 -0.627800 1.248192 27 6 0 4.002249 -0.102901 -0.818241 28 6 0 6.330475 -0.227773 0.702118 29 6 0 5.204196 0.298764 -1.375192 30 6 0 6.375569 0.238868 -0.615466 31 6 0 7.623723 0.653786 -1.186147 32 1 0 -1.536243 -2.013699 1.023166 33 1 0 -0.361601 1.030401 1.145517 34 1 0 -1.833014 0.414621 1.929565 35 1 0 -0.149575 -2.126508 -1.698770 36 1 0 -1.795143 -2.698569 -1.365904 37 1 0 -0.410378 -3.497895 -0.606901 38 1 0 -1.056867 1.213286 -1.356927 39 1 0 -2.821396 0.056201 -2.533922 40 1 0 -5.975926 -1.431753 0.973035 41 1 0 -5.224420 -0.316759 -3.103700 42 1 0 -3.499214 2.303483 2.295365 43 1 0 3.089949 -1.379082 3.194271 44 1 0 -2.689100 4.508838 -1.143974 45 1 0 5.108119 -0.995652 2.267489 46 1 0 3.089305 -0.059183 -1.398420 47 1 0 7.239628 -0.277860 1.289858 48 1 0 5.240125 0.660079 -2.396422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623198 4.258278 6.295466 0.000000 5 N 5.099186 3.602087 6.180503 2.939983 0.000000 6 N 2.557090 5.302762 8.709156 3.123459 4.796158 7 N 5.967277 4.725415 6.518956 2.786001 1.353484 8 N 7.173791 4.964888 6.372694 4.795710 2.186438 9 N 9.345744 12.809157 15.783790 9.531843 11.050311 10 C 3.869011 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358858 2.392051 3.842003 12 C 3.690715 2.945402 6.374825 2.407524 1.452483 13 C 5.022090 2.367086 4.131424 2.420078 2.912643 14 C 3.907796 4.086964 6.386126 2.814965 5.029792 15 C 1.746878 4.122682 7.829419 3.029059 4.310209 16 C 5.222986 1.354544 3.585071 3.732191 3.463637 17 C 6.261875 3.610971 3.609189 2.750566 3.657494 18 C 2.535245 6.229184 9.969035 4.402176 5.654825 19 C 6.521435 2.334567 2.343047 4.864207 4.500108 20 C 7.398968 4.104898 2.352476 4.138058 4.650950 21 C 5.973830 3.810607 6.091212 4.213091 1.340094 22 C 1.716313 5.985004 10.141172 5.146601 5.883785 23 C 7.483047 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608319 11.130768 5.192955 6.600634 25 C 7.102576 5.362078 6.591699 4.030134 2.090827 26 C 4.703768 8.694858 12.429720 6.560403 7.735901 27 C 4.972220 8.030524 11.074041 4.902519 6.657972 28 C 6.076778 9.967096 13.534387 7.478982 8.745859 29 C 6.288670 9.391278 12.295579 6.070343 7.805035 30 C 6.760817 10.283014 13.476602 7.271053 8.779471 31 C 8.190627 11.677219 14.741446 8.498613 10.016762 32 H 2.769236 2.321596 6.056539 3.303138 4.109178 33 H 3.306451 3.873906 7.430264 2.592342 2.073600 34 H 3.422965 2.290407 6.337537 3.353696 2.059856 35 H 4.374100 4.941990 6.946098 2.526165 5.194453 36 H 4.778503 3.909649 5.457760 3.101845 5.179752 37 H 3.805970 4.594042 7.069451 3.843608 5.940974 38 H 5.231904 4.596124 6.387189 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333646 3.858011 40 H 6.916772 2.572489 2.607779 5.834775 5.199825 41 H 8.356731 5.187732 2.591753 4.761156 5.447662 42 H 5.871801 3.444847 6.125472 4.887060 2.129260 43 H 2.452042 6.797014 11.099756 6.190822 6.710545 44 H 8.040129 6.362248 7.082357 4.626339 3.132084 45 H 4.433534 8.668738 12.662237 7.058627 7.992056 46 H 4.901235 7.412169 10.154383 3.969180 5.991786 47 H 6.775762 10.824188 14.525656 8.518785 9.656849 48 H 7.110885 9.867851 12.417657 6.219935 8.099046 6 7 8 9 10 6 N 0.000000 7 N 5.091679 0.000000 8 N 6.944932 2.249154 0.000000 9 N 7.609139 10.670855 12.634195 0.000000 10 C 3.222650 2.980633 4.501284 10.366724 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562883 2.435466 3.608121 10.394870 1.545835 13 C 4.666828 3.413785 4.407097 11.812884 1.534895 14 C 3.026735 5.387654 7.028659 10.100143 2.552841 15 C 1.294509 4.904986 6.494617 8.864854 2.558650 16 C 5.506869 4.293171 4.675517 12.903364 2.568647 17 C 5.500786 3.694414 4.729783 12.216787 2.550087 18 C 1.380420 6.004573 7.746935 6.860200 4.439607 19 C 6.837165 5.211061 5.222605 14.203293 3.858651 20 C 6.833226 4.715168 5.267839 13.572750 3.841501 21 C 6.035789 2.196546 1.321441 12.223797 3.607119 22 C 2.310344 6.499826 7.948087 7.763303 4.817944 23 C 7.385061 5.360190 5.476421 14.483172 4.324182 24 C 2.458988 6.711206 8.584853 5.385874 5.546778 25 C 6.394679 1.319648 1.353654 11.696677 4.131092 26 C 3.742804 7.899299 9.661347 4.826412 6.834952 27 C 2.834349 6.492575 8.547657 4.827817 5.598430 28 C 4.877163 8.749847 10.577806 3.505767 7.930674 29 C 4.217637 7.498956 9.567528 3.506602 6.889090 30 C 5.070201 8.573712 10.537649 2.591244 7.957295 31 C 6.469863 9.704620 11.673190 1.157465 9.278309 32 H 3.325008 4.972103 6.096208 10.932756 2.140262 33 H 2.945212 2.741995 4.156929 9.416562 2.159467 34 H 4.039396 3.306868 3.916438 11.073509 2.190109 35 H 2.798502 5.294895 7.175593 9.317524 2.829826 36 H 4.063074 5.511920 6.989044 11.063068 2.770564 37 H 3.260631 6.391975 7.985925 10.147318 3.500255 38 H 3.785177 1.939528 4.073112 9.695265 1.941837 39 H 5.283150 3.548266 4.969621 11.525033 2.716206 40 H 7.563695 6.044636 5.772686 15.036541 4.718821 41 H 7.581045 5.292636 5.856668 13.993393 4.713444 42 H 6.381450 3.225869 2.149558 12.822578 4.015818 43 H 3.352698 7.361558 8.691925 7.729674 5.837557 44 H 7.104152 2.100440 2.149791 11.865793 4.966004 45 H 4.102075 8.321201 9.927576 5.627695 7.128925 46 H 2.454146 5.734934 7.876480 5.645876 4.812185 47 H 5.842134 9.705128 11.456983 3.487609 8.911042 48 H 4.846317 7.621596 9.752113 3.488862 7.211382 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823987 4.481739 17 C 3.571357 3.638557 1.393810 3.636543 4.924496 18 C 3.676962 4.442302 5.911486 4.281164 2.220130 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741257 4.799342 2.435528 4.689843 6.172158 21 C 4.906920 2.534532 3.630152 6.128946 5.435021 22 C 3.915956 4.588342 6.198471 4.752761 2.437038 23 C 5.062660 5.077192 2.789307 5.182698 6.521384 24 C 4.943723 5.557906 7.046804 5.336503 3.586238 25 C 5.647425 3.482279 4.228028 6.576758 6.158363 26 C 6.168899 6.702253 8.340918 6.600426 4.727601 27 C 5.221929 5.789708 7.053508 5.390197 4.121433 28 C 7.359268 7.823405 9.441739 7.676915 5.974101 29 C 6.582503 7.054582 8.321416 6.660248 5.505283 30 C 7.540191 7.980342 9.436524 7.705963 6.302366 31 C 8.919210 9.304592 10.739051 9.017127 7.717823 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149147 2.583523 34 H 2.762397 1.088455 2.830494 4.234386 3.119113 35 H 2.165342 4.181709 3.547712 1.089622 2.745672 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734205 3.779308 3.761195 39 H 3.766054 3.875919 2.128357 3.651257 4.959476 40 H 5.136659 5.075877 3.422148 5.617402 6.451575 41 H 5.627216 5.708555 3.420823 5.398480 7.033818 42 H 5.097121 2.872668 3.943436 6.407552 5.614296 43 H 4.949952 5.468398 7.200694 5.791728 3.496113 44 H 6.495970 4.465832 5.024068 7.292692 6.998830 45 H 6.352833 6.887860 8.609998 6.898707 4.855085 46 H 4.569953 5.179408 6.204843 4.639559 3.714089 47 H 8.297611 8.730557 10.426644 8.647404 6.869670 48 H 7.045073 7.477073 8.566739 6.994193 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827459 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761337 4.310913 6.813599 4.518758 4.991486 22 C 6.653447 7.303320 1.365162 8.000744 8.563177 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908488 7.807563 1.474511 9.259006 9.174065 25 C 4.884928 4.335530 7.259162 5.552321 5.060297 26 C 9.119617 9.163912 2.508821 10.482834 10.526051 27 C 8.102206 7.584448 2.482817 9.406204 8.956647 28 C 10.312632 10.156690 3.777599 11.669492 11.532986 29 C 9.421305 8.751589 3.760971 10.708833 10.114378 30 C 10.451532 9.975832 4.268981 11.775855 11.350091 31 C 11.800753 11.197016 5.702743 13.111182 12.562369 32 H 2.730160 3.848705 4.308639 3.954467 4.809367 33 H 4.129682 4.489618 3.621857 5.458313 5.741266 34 H 2.886230 4.123278 4.772276 4.158206 5.112106 35 H 4.556613 3.852613 4.095675 5.578573 5.003823 36 H 3.369189 3.012597 5.347121 4.151958 3.854506 37 H 4.537840 4.636415 4.297593 5.499075 5.579847 38 H 4.018975 2.901424 4.941881 5.074517 4.220422 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700258 4.808458 7.077986 4.385759 5.369811 43 H 7.572993 8.342649 2.208950 8.908588 9.588875 44 H 5.769253 4.883559 7.970897 6.332157 5.513932 45 H 9.243938 9.555113 2.738255 10.607656 10.889867 46 H 7.337935 6.623328 2.669537 8.598805 7.985565 47 H 11.244582 11.186985 4.651643 12.609331 12.561413 48 H 9.757935 8.831117 4.627893 10.992509 10.162663 21 22 23 24 25 21 C 0.000000 22 C 6.878570 0.000000 23 C 5.059410 8.842049 0.000000 24 C 7.796856 2.536422 9.799527 0.000000 25 C 2.090657 7.685045 5.603401 7.941590 0.000000 26 C 8.857956 3.024202 11.097961 1.399389 9.079848 27 C 7.926520 3.767815 9.757195 1.398642 7.712063 28 C 9.884263 4.405456 12.201770 2.419770 9.892969 29 C 9.056088 4.948768 10.991076 2.419814 8.649476 30 C 9.976906 5.208549 12.156862 2.794631 9.699947 31 C 11.201801 6.618678 13.431972 4.228410 10.773519 32 H 4.947222 4.215792 4.824631 5.691174 6.037784 33 H 3.195662 3.839054 6.118455 4.637760 3.873898 34 H 2.645964 4.605462 5.097896 6.031650 4.138472 35 H 6.406647 4.861301 5.736619 4.900054 6.528373 36 H 6.159572 5.777536 4.329358 6.398918 6.583053 37 H 7.008455 4.625885 5.935975 5.362740 7.594565 38 H 3.697151 5.684931 5.120540 5.623563 3.160194 39 H 4.698345 7.295131 3.367642 7.440020 4.282998 40 H 5.025325 8.494581 2.159903 9.968127 6.297053 41 H 5.777244 9.439748 2.140102 9.853661 5.528266 42 H 1.080585 6.936305 5.163068 8.177393 3.149565 43 H 7.617133 1.079287 9.813010 2.940815 8.493900 44 H 3.135119 8.509967 6.189960 8.513139 1.080679 45 H 9.031620 2.727607 11.339829 2.159960 9.481453 46 H 7.302489 4.030910 8.852376 2.142499 6.975441 47 H 10.748494 5.065557 13.191726 3.402125 10.819492 48 H 9.362727 5.889204 11.143617 3.402376 8.723757 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806701 6.141403 8.073281 7.518852 8.387845 33 H 5.731736 4.917714 6.823745 6.153647 7.008355 34 H 7.067671 6.470592 8.280209 7.775421 8.595865 35 H 6.224314 4.701911 7.166625 5.886384 7.024675 36 H 7.680959 6.375514 8.741122 7.614121 8.715057 37 H 6.504535 5.571529 7.605678 6.821168 7.746777 38 H 6.955593 5.255206 7.803150 6.327527 7.532620 39 H 8.826252 7.037827 9.711300 8.112436 9.396701 40 H 11.132477 10.224407 12.368124 11.554393 12.564782 41 H 11.230629 9.507917 12.165845 10.588798 11.876859 42 H 9.167883 8.470960 10.274652 9.656150 10.499852 43 H 2.913641 4.308269 4.247040 5.307089 5.284614 44 H 9.651590 8.133166 10.353564 8.948872 10.033951 45 H 1.083760 3.397305 2.129361 3.867023 3.382588 46 H 3.386468 1.082582 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327298 3.265165 0.000000 34 H 9.959655 2.608903 1.777350 0.000000 35 H 8.271456 3.056879 4.254527 4.738789 0.000000 36 H 9.999282 2.498745 4.718844 4.533597 1.773681 37 H 9.061941 2.475384 4.855802 4.874971 1.772258 38 H 8.700279 4.038326 2.603664 3.470058 3.477681 39 H 10.548655 4.311494 4.531879 4.585639 3.549693 40 H 13.927024 4.477941 6.132911 4.635490 6.447294 41 H 13.026656 5.789065 6.596794 6.113126 5.568040 42 H 11.771242 4.910174 3.575961 2.545158 6.840907 43 H 6.623875 5.149572 4.681474 5.390029 5.915659 44 H 11.009883 6.969151 4.770591 5.190581 7.126346 45 H 4.580012 6.836104 5.939828 7.091008 6.682320 46 H 4.595033 5.574936 4.423524 5.960638 3.854139 47 H 2.673218 8.949870 7.714342 9.121491 8.182281 48 H 2.673265 8.047474 6.637907 8.294800 6.107426 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163261 4.707231 2.416138 0.000000 40 H 4.955241 6.143327 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770823 2.497654 4.292754 42 H 6.428784 7.184709 4.526899 5.369518 4.672756 43 H 6.811781 5.584852 6.680558 8.355610 9.334171 44 H 7.266026 8.341990 3.683774 4.666415 7.111650 45 H 7.984766 6.706501 7.484842 9.329371 11.167894 46 H 5.552049 4.969812 4.337240 6.019889 9.470278 47 H 9.723167 8.514042 8.835204 10.768337 13.269617 48 H 7.863680 7.240119 6.406145 8.085276 11.896588 41 42 43 44 45 41 H 0.000000 42 H 6.244350 0.000000 43 H 10.484355 7.601735 0.000000 44 H 5.792647 4.165204 9.321232 0.000000 45 H 11.664988 9.217985 2.253653 10.135784 0.000000 46 H 8.490722 7.914216 4.778591 7.370314 4.288528 47 H 13.215800 11.090406 4.696734 11.287855 2.452411 48 H 10.533810 10.054336 6.327502 8.902482 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2985986835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2728 1896. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000585 -0.000002938 -0.000002174 2 9 0.000000413 -0.000002126 -0.000000426 3 9 -0.000000243 0.000001305 0.000000391 4 8 -0.000000321 0.000001372 0.000000532 5 7 -0.000000042 -0.000000933 0.000002977 6 7 0.000000183 -0.000000165 -0.000001420 7 7 -0.000000125 0.000000321 0.000003483 8 7 0.000000102 -0.000000963 0.000005113 9 7 -0.000000307 0.000002231 -0.000000668 10 6 0.000000040 0.000000128 0.000000218 11 6 0.000000120 -0.000000339 -0.000001456 12 6 0.000000165 -0.000001136 0.000001291 13 6 -0.000000128 0.000000426 0.000000102 14 6 -0.000000084 0.000000954 -0.000002689 15 6 0.000000226 -0.000001055 -0.000001443 16 6 0.000000039 -0.000000757 0.000000060 17 6 -0.000000359 0.000001867 0.000000585 18 6 0.000000087 -0.000001218 -0.000001686 19 6 0.000000202 -0.000000431 0.000000071 20 6 -0.000000476 0.000002170 0.000000645 21 6 0.000000302 -0.000001773 0.000003884 22 6 0.000000610 -0.000002623 -0.000001831 23 6 -0.000000219 0.000001054 0.000000187 24 6 0.000000161 -0.000000429 -0.000001405 25 6 -0.000000364 0.000000372 0.000005046 26 6 0.000000447 -0.000001279 -0.000001690 27 6 -0.000000169 0.000001143 -0.000001019 28 6 0.000000147 -0.000000590 -0.000001598 29 6 -0.000000186 0.000001764 -0.000000557 30 6 -0.000000063 0.000000980 -0.000001115 31 6 -0.000000582 0.000001505 -0.000000647 32 1 0.000000319 -0.000001234 -0.000001884 33 1 0.000000198 -0.000001342 0.000001370 34 1 0.000000399 -0.000002325 0.000000948 35 1 -0.000000290 0.000001926 -0.000002287 36 1 -0.000000178 0.000001476 -0.000002590 37 1 -0.000000015 0.000000665 -0.000003798 38 1 -0.000000309 0.000001496 0.000001738 39 1 -0.000000524 0.000002748 0.000000795 40 1 0.000000244 -0.000001362 -0.000000254 41 1 -0.000000670 0.000003319 0.000000858 42 1 0.000000398 -0.000002748 0.000003492 43 1 0.000000762 -0.000003555 -0.000002154 44 1 -0.000000396 0.000001168 0.000005804 45 1 0.000000511 -0.000002460 -0.000002145 46 1 -0.000000309 0.000001706 -0.000000606 47 1 0.000000273 -0.000001254 -0.000001784 48 1 -0.000000572 0.000002938 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005804 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000056 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= 0.00D+00 DEPred=-1.52D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.96589349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.676167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742094 2.564951 2 9 0 -3.544089 -1.096316 1.742067 3 9 0 -7.012072 -1.095454 -1.396289 4 8 0 -0.865238 0.259264 -1.277718 5 7 0 -2.115868 2.041380 0.698010 6 7 0 1.541442 -1.027593 0.241450 7 7 0 -1.825209 2.732961 -0.428558 8 7 0 -3.466558 3.760636 0.715361 9 7 0 8.631466 0.989077 -1.646301 10 6 0 -1.554565 -0.222013 -0.147401 11 6 0 -0.891109 -1.573629 0.259079 12 6 0 -1.418862 0.803647 1.001169 13 6 0 -3.034127 -0.459188 -0.479893 14 6 0 -0.807394 -2.533721 -0.931455 15 6 0 0.474802 -1.398870 0.874053 16 6 0 -3.958746 -0.882449 0.470411 17 6 0 -3.520407 -0.262415 -1.771216 18 6 0 2.647325 -0.984040 1.066485 19 6 0 -5.295155 -1.103960 0.198074 20 6 0 -4.854927 -0.471506 -2.097400 21 6 0 -3.096816 2.668749 1.361334 22 6 0 2.403778 -1.338316 2.362186 23 6 0 -5.719134 -0.888639 -1.101616 24 6 0 3.943462 -0.568811 0.499213 25 6 0 -2.662892 3.751179 -0.373862 26 6 0 5.124081 -0.627878 1.248170 27 6 0 4.002227 -0.102810 -0.818205 28 6 0 6.330480 -0.227837 0.702101 29 6 0 5.204172 0.298869 -1.375151 30 6 0 6.375557 0.238896 -0.615451 31 6 0 7.623709 0.653829 -1.186126 32 1 0 -1.536249 -2.013698 1.023175 33 1 0 -0.361589 1.030399 1.145493 34 1 0 -1.833003 0.414633 1.929550 35 1 0 -0.149573 -2.126539 -1.698756 36 1 0 -1.795147 -2.698583 -1.365893 37 1 0 -0.410394 -3.497915 -0.606876 38 1 0 -1.056859 1.213261 -1.356950 39 1 0 -2.821403 0.056166 -2.533926 40 1 0 -5.975928 -1.431725 0.973063 41 1 0 -5.224434 -0.316790 -3.103689 42 1 0 -3.499185 2.303516 2.295340 43 1 0 3.089953 -1.379102 3.194269 44 1 0 -2.689073 4.508823 -1.144030 45 1 0 5.108138 -0.995807 2.267440 46 1 0 3.089273 -0.059034 -1.398363 47 1 0 7.239644 -0.277986 1.289819 48 1 0 5.240089 0.660255 -2.396356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417719 0.000000 3 F 8.736610 4.677198 0.000000 4 O 4.623212 4.258280 6.295466 0.000000 5 N 5.099207 3.602084 6.180503 2.939985 0.000000 6 N 2.557090 5.302755 8.709156 3.123457 4.796140 7 N 5.967298 4.725413 6.518958 2.785999 1.353485 8 N 7.173812 4.964889 6.372703 4.795710 2.186438 9 N 9.345741 12.809139 15.783790 9.531834 11.050263 10 C 3.869022 2.879705 5.666304 1.408693 2.480468 11 C 2.834100 3.076587 6.358858 2.392052 3.842002 12 C 3.690735 2.945400 6.374824 2.407525 1.452482 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086974 6.386134 2.814962 5.029791 15 C 1.746877 4.122678 7.829419 3.029065 4.310207 16 C 5.222988 1.354544 3.585071 3.732192 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229176 9.969033 4.402181 5.654816 19 C 6.521434 2.334567 2.343047 4.864207 4.500107 20 C 7.398970 4.104898 2.352475 4.138058 4.650952 21 C 5.973850 3.810607 6.091218 4.213093 1.340093 22 C 1.716314 5.985001 10.141171 5.146614 5.883794 23 C 7.483047 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608309 11.130768 5.192955 6.600613 25 C 7.102598 5.362077 6.591704 4.030134 2.090827 26 C 4.703767 8.694857 12.429722 6.560417 7.735921 27 C 4.972219 8.030501 11.074037 4.902496 6.657893 28 C 6.076776 9.967092 13.534390 7.478992 8.745865 29 C 6.288668 9.391255 12.295576 6.070321 7.804955 30 C 6.760815 10.282999 13.476602 7.271047 8.779432 31 C 8.190624 11.677202 14.741446 8.498605 10.016717 32 H 2.769235 2.321598 6.056534 3.303138 4.109178 33 H 3.306475 3.873903 7.430264 2.592346 2.073600 34 H 3.422983 2.290401 6.337533 3.353696 2.059856 35 H 4.374087 4.942000 6.946114 2.526164 5.194453 36 H 4.778497 3.909665 5.457770 3.101833 5.179750 37 H 3.805954 4.594046 7.069451 3.843607 5.940973 38 H 5.231918 4.596125 6.387196 0.976272 2.455634 39 H 6.478654 4.487160 4.492455 2.333643 3.858013 40 H 6.916771 2.572490 2.607777 5.834776 5.199824 41 H 8.356734 5.187733 2.591753 4.761156 5.447666 42 H 5.871822 3.444850 6.125479 4.887064 2.129260 43 H 2.452044 6.797012 11.099756 6.190836 6.710557 44 H 8.040150 6.362247 7.082363 4.626337 3.132084 45 H 4.433533 8.668746 12.662240 7.058651 7.992113 46 H 4.901233 7.412136 10.154375 3.969134 5.991662 47 H 6.775762 10.824190 14.525661 8.518802 9.656878 48 H 7.110883 9.867820 12.417652 6.219900 8.098932 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670805 12.634127 0.000000 10 C 3.222643 2.980632 4.501285 10.366709 0.000000 11 C 2.493145 4.460056 5.941003 10.043772 1.559572 12 C 3.562866 2.435465 3.608120 10.394834 1.545835 13 C 4.666825 3.413786 4.407101 11.812876 1.534896 14 C 3.026741 5.387651 7.028662 10.100157 2.552841 15 C 1.294509 4.904985 6.494614 8.864854 2.558651 16 C 5.506865 4.293171 4.675520 12.903353 2.568648 17 C 5.500786 3.694416 4.729790 12.216785 2.550087 18 C 1.380419 6.004566 7.746923 6.860199 4.439605 19 C 6.837161 5.211061 5.222609 14.203284 3.858652 20 C 6.833227 4.715171 5.267848 13.572751 3.841501 21 C 6.035770 2.196547 1.321441 12.223737 3.607121 22 C 2.310345 6.499837 7.948094 7.763299 4.817950 23 C 7.385060 5.360191 5.476428 14.483170 4.324182 24 C 2.458988 6.711186 8.584825 5.385872 5.546772 25 C 6.394661 1.319648 1.353653 11.696616 4.131092 26 C 3.742801 7.899322 9.661368 4.826412 6.834959 27 C 2.834353 6.492491 8.547561 4.827816 5.598404 28 C 4.877161 8.749856 10.577810 3.505767 7.930677 29 C 4.217640 7.498869 9.567426 3.506601 6.889065 30 C 5.070201 8.573672 10.537597 2.591244 7.957283 31 C 6.469863 9.704574 11.673129 1.157465 9.278296 32 H 3.325008 4.972102 6.096210 10.932757 2.140261 33 H 2.945191 2.741995 4.156927 9.416520 2.159468 34 H 4.039378 3.306868 3.916439 11.073472 2.190107 35 H 2.798503 5.294893 7.175596 9.317535 2.829828 36 H 4.063077 5.511912 6.989045 11.063079 2.770561 37 H 3.260647 6.391973 7.985927 10.147351 3.500255 38 H 3.785166 1.939526 4.073112 9.695237 1.941837 39 H 5.283149 3.548269 4.969627 11.525034 2.716204 40 H 7.563692 6.044636 5.772691 15.036532 4.718823 41 H 7.581048 5.292641 5.856678 13.993400 4.713445 42 H 6.381433 3.225871 2.149557 12.822519 4.015822 43 H 3.352698 7.361573 8.691935 7.729667 5.837565 44 H 7.104134 2.100440 2.149791 11.865728 4.966003 45 H 4.102068 8.321262 9.927644 5.627696 7.128943 46 H 2.454155 5.734797 7.876334 5.645875 4.812141 47 H 5.842131 9.705163 11.457017 3.487608 8.911052 48 H 4.846322 7.621468 9.751967 3.488860 7.211347 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525982 2.529303 0.000000 14 C 1.531717 3.904734 3.076676 0.000000 15 C 1.508127 2.907439 3.876694 2.488327 0.000000 16 C 3.151632 3.094452 1.391814 3.823996 4.481737 17 C 3.571356 3.638557 1.393810 3.636546 4.924498 18 C 3.676961 4.442293 5.911485 4.281164 2.220129 19 C 4.429439 4.394266 2.446961 4.843557 5.816900 20 C 4.741257 4.799343 2.435528 4.689848 6.172159 21 C 4.906921 2.534532 3.630156 6.128950 5.435018 22 C 3.915957 4.588350 6.198475 4.752757 2.437039 23 C 5.062660 5.077192 2.789307 5.182706 6.521384 24 C 4.943723 5.557888 7.046801 5.336508 3.586238 25 C 5.647424 3.482279 4.228031 6.576757 6.158362 26 C 6.168895 6.702267 8.340924 6.600409 4.727598 27 C 5.221933 5.789646 7.053491 5.390233 4.121436 28 C 7.359265 7.823408 9.441743 7.676904 5.974099 29 C 6.582507 7.054522 8.321401 6.660282 5.505286 30 C 7.540192 7.980312 9.436517 7.705975 6.302366 31 C 8.919210 9.304558 10.739043 9.017141 7.717822 32 H 1.092570 2.819875 2.630466 2.149938 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583520 34 H 2.762394 1.088455 2.830490 4.234385 3.119108 35 H 2.165341 4.181707 3.547723 1.089622 2.745668 36 H 2.173325 4.243841 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717115 38 H 3.225799 2.420652 2.734210 3.779305 3.761196 39 H 3.766051 3.875919 2.128355 3.651254 4.959478 40 H 5.136662 5.075877 3.422149 5.617413 6.451574 41 H 5.627216 5.708557 3.420823 5.398484 7.033820 42 H 5.097124 2.872670 3.943442 6.407559 5.614295 43 H 4.949953 5.468409 7.200699 5.791723 3.496113 44 H 6.495968 4.465831 5.024069 7.292690 6.998829 45 H 6.352823 6.887902 8.610010 6.898668 4.855078 46 H 4.569962 5.179310 6.204816 4.639622 3.714094 47 H 8.297606 8.730577 10.426653 8.647382 6.869667 48 H 7.045080 7.476989 8.566716 6.994245 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827460 0.000000 19 C 1.381746 2.781372 7.990714 0.000000 20 C 2.750576 1.389625 8.158226 2.421363 0.000000 21 C 3.761340 4.310920 6.813586 4.518762 4.991493 22 C 6.653446 7.303325 1.365163 8.000742 8.563181 23 C 2.360143 2.382209 8.643345 1.383950 1.382909 24 C 7.908482 7.807565 1.474511 9.259001 9.174067 25 C 4.884930 4.335535 7.259153 5.552323 5.060303 26 C 9.119620 9.163920 2.508820 10.482835 10.526058 27 C 8.102189 7.584440 2.482818 9.406191 8.956643 28 C 10.312632 10.156696 3.777598 11.669491 11.532993 29 C 9.421288 8.751582 3.760971 10.708820 10.114376 30 C 10.451523 9.975832 4.268981 11.775848 11.350093 31 C 11.800743 11.197016 5.702742 13.111174 12.562371 32 H 2.730158 3.848701 4.308639 3.954464 4.809362 33 H 4.129681 4.489620 3.621846 5.458311 5.741268 34 H 2.886225 4.123275 4.772264 4.158200 5.112103 35 H 4.556626 3.852626 4.095669 5.578587 5.003839 36 H 3.369201 3.012594 5.347120 4.151972 3.854507 37 H 4.537842 4.636414 4.297599 5.499078 5.579847 38 H 4.018979 2.901432 4.941878 5.074521 4.220430 39 H 3.346728 1.082510 6.629629 3.863828 2.145743 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833553 2.163828 8.933095 3.395038 1.083093 42 H 3.700262 4.808465 7.077973 4.385764 5.369819 43 H 7.572993 8.342655 2.208950 8.908587 9.588879 44 H 5.769255 4.883564 7.970889 6.332159 5.513938 45 H 9.243946 9.555124 2.738253 10.607661 10.889875 46 H 7.337909 6.623311 2.669538 8.598786 7.985556 47 H 11.244587 11.186996 4.651643 12.609335 12.561423 48 H 9.757912 8.831104 4.627893 10.992492 10.162657 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059416 8.842050 0.000000 24 C 7.796830 2.536422 9.799526 0.000000 25 C 2.090658 7.685055 5.603405 7.941566 0.000000 26 C 8.857974 3.024203 11.097964 1.399389 9.079872 27 C 7.926433 3.767812 9.757188 1.398642 7.711970 28 C 9.884266 4.405455 12.201773 2.419770 9.892978 29 C 9.055997 4.948764 10.991070 2.419813 8.649377 30 C 9.976859 5.208546 12.156860 2.794629 9.699900 31 C 11.201746 6.618674 13.431970 4.228408 10.773463 32 H 4.947225 4.215793 4.824627 5.691175 6.037784 33 H 3.195660 3.839064 6.118455 4.637738 3.873897 34 H 2.645965 4.605466 5.097892 6.031631 4.138473 35 H 6.406651 4.861291 5.736635 4.900053 6.528374 36 H 6.159575 5.777532 4.329366 6.398921 6.583049 37 H 7.008457 4.625880 5.935976 5.362756 7.594564 38 H 3.697152 5.684940 5.120545 5.623551 3.160194 39 H 4.698350 7.295136 3.367642 7.440021 4.283004 40 H 5.025329 8.494579 2.159903 9.968122 6.297055 41 H 5.777252 9.439753 2.140102 9.853666 5.528275 42 H 1.080585 6.936310 5.163075 8.177367 3.149564 43 H 7.617142 1.079287 9.813012 2.940813 8.493914 44 H 3.135119 8.509978 6.189965 8.513115 1.080679 45 H 9.031681 2.727609 11.339834 2.159959 9.481521 46 H 7.302357 4.030906 8.852363 2.142500 6.975294 47 H 10.748524 5.065557 13.191732 3.402125 10.819530 48 H 9.362599 5.889200 11.143607 3.402376 8.723611 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717929 2.452586 2.452730 1.433779 32 H 6.806697 6.141408 8.073278 7.518857 8.387846 33 H 5.731754 4.917638 6.823749 6.153574 7.008319 34 H 7.067682 6.470534 8.280209 7.775363 8.595835 35 H 6.224290 4.701946 7.166609 5.886417 7.024682 36 H 7.680942 6.375543 8.741111 7.614150 8.715065 37 H 6.504516 5.571591 7.605671 6.821229 7.746804 38 H 6.955607 5.255154 7.803156 6.327476 7.532597 39 H 8.826261 7.037819 9.711308 8.112430 9.396702 40 H 11.132477 10.224394 12.368122 11.554380 12.564774 41 H 11.230638 9.507918 12.165854 10.588801 11.876865 42 H 9.167899 8.470878 10.274653 9.656063 10.499805 43 H 2.913643 4.308262 4.247038 5.307081 5.284609 44 H 9.651616 8.133069 10.353574 8.948768 10.033902 45 H 1.083760 3.397306 2.129362 3.867023 3.382588 46 H 3.386468 1.082582 3.865989 2.145095 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327259 3.265167 0.000000 34 H 9.959621 2.608902 1.777350 0.000000 35 H 8.271466 3.056879 4.254522 4.738786 0.000000 36 H 9.999292 2.498748 4.718841 4.533597 1.773681 37 H 9.061971 2.475382 4.855802 4.874968 1.772259 38 H 8.700254 4.038326 2.603663 3.470056 3.477680 39 H 10.548655 4.311487 4.531880 4.585635 3.549701 40 H 13.927015 4.477940 6.132910 4.635486 6.447309 41 H 13.026663 5.789060 6.596797 6.113124 5.568056 42 H 11.771188 4.910180 3.575960 2.545162 6.840913 43 H 6.623868 5.149573 4.681487 5.390036 5.915648 44 H 11.009824 6.969150 4.770590 5.190582 7.126346 45 H 4.580012 6.836094 5.939881 7.091047 6.682274 46 H 4.595033 5.574945 4.423405 5.960551 3.854210 47 H 2.673217 8.949866 7.714366 9.121507 8.182253 48 H 2.673265 8.047482 6.637808 8.294722 6.107481 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980914 4.814116 0.000000 39 H 3.163249 4.707226 2.416145 0.000000 40 H 4.955257 6.143331 6.051624 4.946092 0.000000 41 H 4.522487 6.287179 4.770832 2.497656 4.292754 42 H 6.428793 7.184713 4.526902 5.369524 4.672761 43 H 6.811778 5.584846 6.680569 8.355617 9.334169 44 H 7.266019 8.341988 3.683773 4.666420 7.111653 45 H 7.984729 6.706447 7.484876 9.329382 11.167898 46 H 5.552102 4.969912 4.337149 6.019872 9.470259 47 H 9.723145 8.514017 8.835223 10.768349 13.269619 48 H 7.863726 7.240205 6.406070 8.085264 11.896571 41 42 43 44 45 41 H 0.000000 42 H 6.244358 0.000000 43 H 10.484361 7.601743 0.000000 44 H 5.792656 4.165204 9.321247 0.000000 45 H 11.664996 9.218043 2.253664 10.135855 0.000000 46 H 8.490719 7.914094 4.778583 7.370162 4.288528 47 H 13.215812 11.090432 4.696736 11.287895 2.452413 48 H 10.533811 10.054215 6.327492 8.902326 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990377441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3541 235. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000002928 -0.000001661 2 9 0.000000458 -0.000002211 -0.000000271 3 9 -0.000000383 0.000001311 0.000000276 4 8 -0.000000244 0.000001525 0.000000754 5 7 0.000000401 -0.000000652 0.000002516 6 7 -0.000000314 -0.000000440 -0.000001393 7 7 -0.000000615 0.000000338 0.000004160 8 7 -0.000000249 -0.000000793 0.000005262 9 7 -0.000000544 0.000002119 -0.000000532 10 6 -0.000000174 -0.000000045 0.000000126 11 6 0.000000168 -0.000000361 -0.000001685 12 6 0.000000196 -0.000001388 0.000001393 13 6 0.000000030 0.000000321 0.000000732 14 6 -0.000000191 0.000001246 -0.000002334 15 6 0.000000345 -0.000000856 -0.000002142 16 6 0.000000525 -0.000000517 -0.000000507 17 6 -0.000000345 0.000001832 0.000000518 18 6 0.000000894 -0.000000891 -0.000001247 19 6 -0.000000364 -0.000000494 -0.000000359 20 6 -0.000000286 0.000002251 0.000000462 21 6 0.000000115 -0.000001641 0.000003642 22 6 0.000000353 -0.000002714 -0.000002344 23 6 -0.000000086 0.000000905 0.000000861 24 6 -0.000000085 -0.000000505 -0.000001456 25 6 0.000000228 0.000000114 0.000004659 26 6 -0.000000035 -0.000001278 -0.000001795 27 6 -0.000000149 0.000000903 -0.000000452 28 6 0.000000283 -0.000000506 -0.000001729 29 6 -0.000000463 0.000001788 -0.000000908 30 6 -0.000000251 0.000000775 -0.000000615 31 6 0.000000253 0.000001841 -0.000001132 32 1 0.000000214 -0.000001337 -0.000001833 33 1 0.000000226 -0.000001393 0.000001317 34 1 0.000000446 -0.000002201 0.000001022 35 1 -0.000000261 0.000001849 -0.000002344 36 1 -0.000000247 0.000001436 -0.000002633 37 1 0.000000083 0.000000598 -0.000003863 38 1 -0.000000436 0.000001411 0.000001645 39 1 -0.000000648 0.000002808 0.000000680 40 1 0.000000337 -0.000001339 -0.000000216 41 1 -0.000000593 0.000003339 0.000000894 42 1 0.000000454 -0.000002875 0.000003530 43 1 0.000000680 -0.000003576 -0.000002092 44 1 -0.000000500 0.000001244 0.000005922 45 1 0.000000560 -0.000002423 -0.000002121 46 1 -0.000000331 0.000001720 -0.000000697 47 1 0.000000281 -0.000001228 -0.000001772 48 1 -0.000000504 0.000002918 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000096 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -4.41D-11 DEPred=-3.68D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.62992157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 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2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12535 -0.00000 0.00000 -0.00000 -0.00000 1.12535 D55 -0.97769 -0.00000 0.00000 -0.00001 -0.00001 -0.97769 D56 -3.06678 -0.00000 0.00000 -0.00001 -0.00001 -3.06678 D57 -1.07383 0.00000 0.00000 -0.00000 -0.00000 -1.07383 D58 3.10632 0.00000 0.00000 -0.00000 -0.00000 3.10631 D59 1.01723 -0.00000 0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D61 1.06141 -0.00000 0.00000 -0.00001 -0.00001 1.06141 D62 -1.02768 -0.00000 0.00000 -0.00001 -0.00001 -1.02768 D63 1.94440 -0.00000 0.00000 -0.00001 -0.00001 1.94439 D64 -1.22740 -0.00000 0.00000 -0.00001 -0.00001 -1.22741 D65 -2.15642 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0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D89 -3.03207 0.00000 0.00000 -0.00000 -0.00000 -3.03207 D90 0.11021 0.00000 0.00000 -0.00000 -0.00000 0.11021 D91 0.11474 -0.00000 0.00000 -0.00001 -0.00001 0.11473 D92 -3.02617 -0.00000 0.00000 -0.00001 -0.00001 -3.02618 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.270781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742078 2.564958 2 9 0 -3.544095 -1.096324 1.742061 3 9 0 -7.012063 -1.095456 -1.396310 4 8 0 -0.865233 0.259275 -1.277705 5 7 0 -2.115876 2.041380 0.698021 6 7 0 1.541445 -1.027594 0.241452 7 7 0 -1.825211 2.732969 -0.428540 8 7 0 -3.466580 3.760627 0.715367 9 7 0 8.631469 0.989055 -1.646319 10 6 0 -1.554565 -0.222008 -0.147393 11 6 0 -0.891107 -1.573624 0.259085 12 6 0 -1.418869 0.803648 1.001180 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807393 -2.533716 -0.931450 15 6 0 0.474804 -1.398864 0.874057 16 6 0 -3.958746 -0.882453 0.470404 17 6 0 -3.520399 -0.262408 -1.771218 18 6 0 2.647328 -0.984035 1.066487 19 6 0 -5.295154 -1.103966 0.198060 20 6 0 -4.854917 -0.471501 -2.097409 21 6 0 -3.096836 2.668740 1.361338 22 6 0 2.403781 -1.338303 2.362190 23 6 0 -5.719127 -0.888641 -1.101631 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662901 3.751180 -0.373848 26 6 0 5.124083 -0.627868 1.248170 27 6 0 4.002230 -0.102826 -0.818213 28 6 0 6.330483 -0.227832 0.702097 29 6 0 5.204175 0.298847 -1.375162 30 6 0 6.375560 0.238885 -0.615461 31 6 0 7.623713 0.653812 -1.186141 32 1 0 -1.536246 -2.013695 1.023181 33 1 0 -0.361597 1.030402 1.145507 34 1 0 -1.833012 0.414632 1.929559 35 1 0 -0.149577 -2.126531 -1.698753 36 1 0 -1.795147 -2.698583 -1.365884 37 1 0 -0.410387 -3.497909 -0.606873 38 1 0 -1.056859 1.213270 -1.356937 39 1 0 -2.821393 0.056179 -2.533924 40 1 0 -5.975929 -1.431736 0.973046 41 1 0 -5.224420 -0.316780 -3.103699 42 1 0 -3.499212 2.303499 2.295338 43 1 0 3.089955 -1.379085 3.194273 44 1 0 -2.689080 4.508829 -1.144012 45 1 0 5.108140 -0.995784 2.267444 46 1 0 3.089277 -0.059058 -1.398372 47 1 0 7.239646 -0.277974 1.289816 48 1 0 5.240092 0.660221 -2.396372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099200 3.602085 6.180503 2.939984 0.000000 6 N 2.557090 5.302760 8.709155 3.123454 4.796150 7 N 5.967288 4.725416 6.518961 2.786001 1.353485 8 N 7.173806 4.964885 6.372691 4.795708 2.186438 9 N 9.345743 12.809148 15.783783 9.531831 11.050283 10 C 3.869018 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392052 3.842002 12 C 3.690728 2.945401 6.374824 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086966 6.386127 2.814966 5.029792 15 C 1.746878 4.122683 7.829420 3.029060 4.310209 16 C 5.222992 1.354544 3.585071 3.732191 3.463637 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969034 4.402174 5.654823 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352475 4.138058 4.650950 21 C 5.973846 3.810603 6.091207 4.213090 1.340094 22 C 1.716314 5.985009 10.141174 5.146605 5.883793 23 C 7.483052 3.586152 1.342122 4.990892 4.980681 24 C 3.981810 7.608317 11.130766 5.192949 6.600624 25 C 7.102589 5.362078 6.591701 4.030134 2.090827 26 C 4.703768 8.694866 12.429721 6.560409 7.735927 27 C 4.972218 8.030509 11.074032 4.902494 6.657914 28 C 6.076777 9.967100 13.534387 7.478984 8.745875 29 C 6.288668 9.391263 12.295569 6.070319 7.804977 30 C 6.760816 10.283008 13.476597 7.271043 8.779449 31 C 8.190626 11.677212 14.741440 8.498602 10.016736 32 H 2.769236 2.321597 6.056540 3.303139 4.109177 33 H 3.306465 3.873905 7.430264 2.592344 2.073600 34 H 3.422980 2.290404 6.337535 3.353696 2.059856 35 H 4.374094 4.941992 6.946100 2.526166 5.194453 36 H 4.778499 3.909652 5.457761 3.101845 5.179751 37 H 3.805959 4.594043 7.069450 3.843609 5.940973 38 H 5.231911 4.596125 6.387193 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858011 40 H 6.916778 2.572489 2.607778 5.834776 5.199825 41 H 8.356735 5.187733 2.591753 4.761156 5.447663 42 H 5.871820 3.444841 6.125462 4.887059 2.129260 43 H 2.452044 6.797020 11.099760 6.190826 6.710554 44 H 8.040141 6.362249 7.082362 4.626338 3.132084 45 H 4.433534 8.668754 12.662241 7.058642 7.992113 46 H 4.901233 7.412143 10.154368 3.969136 5.991688 47 H 6.775762 10.824199 14.525659 8.518794 9.656885 48 H 7.110883 9.867828 12.417642 6.219901 8.098959 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670819 12.634158 0.000000 10 C 3.222645 2.980635 4.501282 10.366713 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562876 2.435465 3.608121 10.394850 1.545835 13 C 4.666825 3.413789 4.407095 11.812875 1.534896 14 C 3.026738 5.387656 7.028658 10.100152 2.552842 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506867 4.293174 4.675514 12.903355 2.568647 17 C 5.500783 3.694419 4.729780 12.216778 2.550087 18 C 1.380419 6.004567 7.746933 6.860200 4.439605 19 C 6.837163 5.211065 5.222601 14.203285 3.858652 20 C 6.833224 4.715174 5.267836 13.572741 3.841501 21 C 6.035783 2.196547 1.321441 12.223767 3.607117 22 C 2.310345 6.499831 7.948097 7.763301 4.817948 23 C 7.385058 5.360195 5.476417 14.483164 4.324182 24 C 2.458987 6.711191 8.584842 5.385873 5.546773 25 C 6.394670 1.319648 1.353653 11.696637 4.131092 26 C 3.742801 7.899321 9.661380 4.826413 6.834958 27 C 2.834352 6.492508 8.547588 4.827817 5.598408 28 C 4.877161 8.749859 10.577827 3.505768 7.930677 29 C 4.217639 7.498888 9.567456 3.506602 6.889069 30 C 5.070201 8.573683 10.537622 2.591244 7.957286 31 C 6.469863 9.704587 11.673158 1.157465 9.278299 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945204 2.741993 4.156930 9.416540 2.159467 34 H 4.039391 3.306868 3.916438 11.073492 2.190108 35 H 2.798503 5.294897 7.175592 9.317532 2.829826 36 H 4.063075 5.511921 6.989041 11.063076 2.770564 37 H 3.260638 6.391977 7.985924 10.147337 3.500255 38 H 3.785168 1.939529 4.073110 9.695242 1.941838 39 H 5.283146 3.548271 4.969617 11.525023 2.716205 40 H 7.563694 6.044639 5.772683 15.036534 4.718822 41 H 7.581043 5.292642 5.856664 13.993385 4.713444 42 H 6.381446 3.225870 2.149558 12.822553 4.015816 43 H 3.352698 7.361564 8.691937 7.729670 5.837561 44 H 7.104141 2.100440 2.149791 11.865747 4.966004 45 H 4.102069 8.321255 9.927648 5.627697 7.128941 46 H 2.454153 5.734822 7.876366 5.645876 4.812148 47 H 5.842131 9.705161 11.457031 3.487610 8.911052 48 H 4.846321 7.621493 9.752003 3.488861 7.211352 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481739 17 C 3.571357 3.638557 1.393810 3.636544 4.924496 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741257 4.799342 2.435528 4.689844 6.172158 21 C 4.906919 2.534533 3.630149 6.128945 5.435022 22 C 3.915956 4.588350 6.198475 4.752758 2.437039 23 C 5.062660 5.077192 2.789307 5.182699 6.521385 24 C 4.943723 5.557898 7.046801 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576758 6.158362 26 C 6.168895 6.702273 8.340923 6.600409 4.727599 27 C 5.221932 5.789663 7.053491 5.390225 4.121435 28 C 7.359265 7.823417 9.441742 7.676903 5.974099 29 C 6.582506 7.054540 8.321400 6.660274 5.505285 30 C 7.540191 7.980326 9.436516 7.705971 6.302365 31 C 8.919210 9.304574 10.739042 9.017136 7.717823 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119113 35 H 2.165341 4.181709 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734208 3.779309 3.761193 39 H 3.766053 3.875919 2.128356 3.651256 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451576 41 H 5.627216 5.708556 3.420823 5.398480 7.033818 42 H 5.097119 2.872669 3.943430 6.407550 5.614298 43 H 4.949953 5.468407 7.200698 5.791725 3.496113 44 H 6.495969 4.465831 5.024070 7.292692 6.998829 45 H 6.352824 6.887904 8.610009 6.898672 4.855080 46 H 4.569960 5.179333 6.204816 4.639610 3.714092 47 H 8.297606 8.730584 10.426651 8.647383 6.869668 48 H 7.045078 7.477011 8.566716 6.994234 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310910 6.813598 4.518753 4.991481 22 C 6.653451 7.303322 1.365162 8.000747 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908485 7.807559 1.474511 9.259003 9.174062 25 C 4.884929 4.335532 7.259157 5.552322 5.060299 26 C 9.119623 9.163915 2.508820 10.482838 10.526053 27 C 8.102191 7.584434 2.482817 9.406192 8.956635 28 C 10.312635 10.156690 3.777598 11.669494 11.532986 29 C 9.421290 8.751575 3.760971 10.708820 10.114366 30 C 10.451526 9.975825 4.268981 11.775849 11.350085 31 C 11.800746 11.197008 5.702743 13.111175 12.562362 32 H 2.730161 3.848705 4.308639 3.954467 4.809367 33 H 4.129681 4.489619 3.621854 5.458312 5.741267 34 H 2.886228 4.123277 4.772275 4.158204 5.112104 35 H 4.556615 3.852615 4.095672 5.578575 5.003826 36 H 3.369190 3.012597 5.347120 4.151960 3.854506 37 H 4.537840 4.636415 4.297594 5.499075 5.579847 38 H 4.018978 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700250 4.808452 7.077988 4.385750 5.369803 43 H 7.572998 8.342652 2.208950 8.908593 9.588878 44 H 5.769255 4.883562 7.970891 6.332160 5.513937 45 H 9.243950 9.555120 2.738253 10.607665 10.889872 46 H 7.337910 6.623306 2.669537 8.598785 7.985548 47 H 11.244591 11.186989 4.651643 12.609337 12.561416 48 H 9.757913 8.831096 4.627893 10.992490 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796847 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603403 7.941576 0.000000 26 C 8.857987 3.024203 11.097963 1.399389 9.079875 27 C 7.926460 3.767812 9.757183 1.398642 7.711991 28 C 9.884284 4.405456 12.201771 2.419770 9.892985 29 C 9.056026 4.948765 10.991064 2.419813 8.649400 30 C 9.976884 5.208547 12.156856 2.794630 9.699917 31 C 11.201774 6.618676 13.431965 4.228409 10.773483 32 H 4.947220 4.215793 4.824631 5.691174 6.037784 33 H 3.195664 3.839062 6.118455 4.637751 3.873897 34 H 2.645964 4.605471 5.097894 6.031644 4.138473 35 H 6.406646 4.861296 5.736621 4.900054 6.528374 36 H 6.159569 5.777533 4.329358 6.398919 6.583053 37 H 7.008453 4.625880 5.935975 5.362747 7.594565 38 H 3.697150 5.684933 5.120543 5.623551 3.160194 39 H 4.698341 7.295132 3.367642 7.440014 4.282999 40 H 5.025320 8.494585 2.159903 9.968125 6.297054 41 H 5.777239 9.439750 2.140102 9.853658 5.528269 42 H 1.080585 6.936319 5.163059 8.177388 3.149564 43 H 7.617146 1.079287 9.813015 2.940814 8.493908 44 H 3.135119 8.509973 6.189964 8.513122 1.080679 45 H 9.031688 2.727610 11.339835 2.159959 9.481518 46 H 7.302388 4.030906 8.852358 2.142500 6.975322 47 H 10.748539 5.065558 13.191730 3.402125 10.819533 48 H 9.362633 5.889200 11.143600 3.402376 8.723643 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518855 8.387845 33 H 5.731761 4.917661 6.823759 6.153598 7.008337 34 H 7.067692 6.470554 8.280221 7.775383 8.595852 35 H 6.224294 4.701940 7.166611 5.886411 7.024680 36 H 7.680943 6.375538 8.741111 7.614144 8.715062 37 H 6.504512 5.571574 7.605664 6.821212 7.746791 38 H 6.955603 5.255161 7.803154 6.327483 7.532600 39 H 8.826253 7.037811 9.711299 8.112420 9.396692 40 H 11.132482 10.224396 12.368127 11.554381 12.564776 41 H 11.230630 9.507907 12.165844 10.588788 11.876852 42 H 9.167917 8.470906 10.274676 9.656094 10.499834 43 H 2.913645 4.308263 4.247040 5.307083 5.284611 44 H 9.651617 8.133089 10.353579 8.948791 10.033917 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327278 3.265164 0.000000 34 H 9.959640 2.608901 1.777350 0.000000 35 H 8.271464 3.056879 4.254527 4.738788 0.000000 36 H 9.999289 2.498746 4.718844 4.533595 1.773681 37 H 9.061958 2.475384 4.855803 4.874969 1.772259 38 H 8.700258 4.038326 2.603663 3.470057 3.477682 39 H 10.548645 4.311493 4.531879 4.585637 3.549694 40 H 13.927018 4.477942 6.132911 4.635489 6.447296 41 H 13.026649 5.789065 6.596795 6.113125 5.568042 42 H 11.771220 4.910171 3.575964 2.545160 6.840906 43 H 6.623871 5.149574 4.681483 5.390039 5.915653 44 H 11.009842 6.969151 4.770590 5.190581 7.126347 45 H 4.580013 6.836095 5.939881 7.091052 6.682282 46 H 4.595034 5.574943 4.423434 5.960573 3.854199 47 H 2.673218 8.949866 7.714373 9.121518 8.182257 48 H 2.673265 8.047480 6.637836 8.294745 6.107470 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814118 0.000000 39 H 3.163260 4.707230 2.416142 0.000000 40 H 4.955243 6.143327 6.051622 4.946092 0.000000 41 H 4.522488 6.287180 4.770827 2.497655 4.292754 42 H 6.428780 7.184706 4.526898 5.369512 4.672746 43 H 6.811778 5.584847 6.680560 8.355612 9.334177 44 H 7.266026 8.341991 3.683774 4.666418 7.111653 45 H 7.984733 6.706449 7.484869 9.329375 11.167905 46 H 5.552094 4.969890 4.337162 6.019865 9.470260 47 H 9.723146 8.514012 8.835219 10.768340 13.269624 48 H 7.863718 7.240184 6.406081 8.085254 11.896570 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601752 0.000000 44 H 5.792653 4.165204 9.321239 0.000000 45 H 11.664990 9.218056 2.253665 10.135849 0.000000 46 H 8.490707 7.914124 4.778584 7.370190 4.288527 47 H 13.215801 11.090453 4.696737 11.287896 2.452412 48 H 10.533796 10.054251 6.327494 8.902357 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989665719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3433 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000002920 -0.000001988 2 9 0.000000412 -0.000002164 -0.000000404 3 9 -0.000000287 0.000001296 0.000000347 4 8 -0.000000315 0.000001365 0.000000598 5 7 0.000000205 -0.000000958 0.000002850 6 7 0.000000020 -0.000000026 -0.000001370 7 7 -0.000000349 0.000000423 0.000003580 8 7 0.000000102 -0.000000909 0.000005162 9 7 -0.000000303 0.000002244 -0.000000623 10 6 -0.000000050 0.000000035 0.000000188 11 6 0.000000101 -0.000000314 -0.000001550 12 6 0.000000225 -0.000001327 0.000001402 13 6 -0.000000037 0.000000426 0.000000283 14 6 -0.000000120 0.000001060 -0.000002572 15 6 0.000000257 -0.000001123 -0.000001694 16 6 0.000000179 -0.000000702 -0.000000050 17 6 -0.000000352 0.000001852 0.000000564 18 6 0.000000402 -0.000001279 -0.000001560 19 6 0.000000031 -0.000000442 -0.000000071 20 6 -0.000000429 0.000002193 0.000000591 21 6 0.000000090 -0.000001608 0.000003835 22 6 0.000000515 -0.000002612 -0.000002026 23 6 -0.000000161 0.000001039 0.000000395 24 6 0.000000096 -0.000000467 -0.000001399 25 6 -0.000000212 0.000000284 0.000004924 26 6 0.000000261 -0.000001259 -0.000001751 27 6 -0.000000126 0.000001061 -0.000000828 28 6 0.000000201 -0.000000545 -0.000001667 29 6 -0.000000213 0.000001788 -0.000000674 30 6 -0.000000113 0.000000937 -0.000000932 31 6 -0.000000521 0.000001508 -0.000000787 32 1 0.000000275 -0.000001236 -0.000001889 33 1 0.000000213 -0.000001326 0.000001360 34 1 0.000000409 -0.000002291 0.000000988 35 1 -0.000000271 0.000001904 -0.000002325 36 1 -0.000000202 0.000001467 -0.000002603 37 1 0.000000015 0.000000652 -0.000003819 38 1 -0.000000363 0.000001480 0.000001734 39 1 -0.000000554 0.000002753 0.000000740 40 1 0.000000277 -0.000001352 -0.000000235 41 1 -0.000000643 0.000003325 0.000000866 42 1 0.000000441 -0.000002810 0.000003510 43 1 0.000000726 -0.000003558 -0.000002131 44 1 -0.000000429 0.000001174 0.000005851 45 1 0.000000544 -0.000002446 -0.000002144 46 1 -0.000000310 0.000001725 -0.000000643 47 1 0.000000272 -0.000001255 -0.000001791 48 1 -0.000000551 0.000002939 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001592 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 0.000000053 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.36D-11 DEPred=-7.27D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.92174620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 -0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38825 D8 3.11539 0.00000 0.00000 0.00000 0.00000 3.11539 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00000 0.00000 -0.97965 D11 1.10998 0.00000 0.00000 0.00000 0.00000 1.10999 D12 -3.11383 0.00000 0.00000 0.00001 0.00001 -3.11383 D13 2.12969 0.00000 0.00000 0.00001 0.00001 2.12969 D14 -2.06386 0.00000 0.00000 0.00001 0.00001 -2.06385 D15 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D16 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 -0.00000 0.00000 -0.00000 -0.00000 -3.11645 D19 0.03061 0.00000 0.00000 -0.00000 -0.00000 0.03061 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D24 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 -0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 0.00000 0.00000 0.00001 0.00001 -0.91215 D31 1.25636 0.00000 0.00000 0.00001 0.00001 1.25637 D32 -2.97870 0.00000 0.00000 0.00001 0.00001 -2.97869 D33 -2.98154 0.00000 0.00000 0.00001 0.00001 -2.98154 D34 -0.81303 0.00000 0.00000 0.00001 0.00001 -0.81302 D35 1.23510 0.00000 0.00000 0.00001 0.00001 1.23511 D36 1.18126 -0.00000 0.00000 0.00001 0.00001 1.18126 D37 -2.93341 0.00000 0.00000 0.00001 0.00001 -2.93340 D38 -0.88529 0.00000 0.00000 0.00001 0.00001 -0.88528 D39 1.16857 -0.00000 0.00000 -0.00000 -0.00000 1.16856 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 0.00000 0.00000 -0.00000 -0.00000 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03990 0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 0.00000 0.00000 -0.00000 -0.00000 1.14136 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12535 0.00000 0.00000 0.00000 0.00000 1.12535 D55 -0.97769 0.00000 0.00000 0.00001 0.00001 -0.97769 D56 -3.06678 0.00000 0.00000 0.00001 0.00001 -3.06678 D57 -1.07383 -0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 -0.00000 0.00000 0.00000 0.00000 3.10632 D59 1.01722 -0.00000 0.00000 0.00000 0.00000 1.01723 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06141 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02768 0.00000 0.00000 0.00001 0.00001 -1.02768 D63 1.94439 0.00000 0.00000 0.00002 0.00002 1.94440 D64 -1.22741 0.00000 0.00000 0.00002 0.00002 -1.22739 D65 -2.15643 0.00000 0.00000 0.00002 0.00002 -2.15641 D66 0.95496 0.00000 0.00000 0.00002 0.00002 0.95498 D67 -0.09381 0.00000 0.00000 0.00002 0.00002 -0.09379 D68 3.01758 0.00000 0.00000 0.00002 0.00002 3.01759 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00723 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00182 D86 -3.13377 0.00000 0.00000 0.00001 0.00001 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D89 -3.03207 0.00000 0.00000 0.00004 0.00004 -3.03203 D90 0.11021 0.00000 0.00000 0.00004 0.00004 0.11025 D91 0.11473 0.00000 0.00000 0.00005 0.00005 0.11478 D92 -3.02618 0.00000 0.00000 0.00005 0.00005 -3.02613 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.156569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742101 2.564955 2 9 0 -3.544090 -1.096305 1.742073 3 9 0 -7.012073 -1.095453 -1.396282 4 8 0 -0.865236 0.259253 -1.277721 5 7 0 -2.115861 2.041381 0.697997 6 7 0 1.541440 -1.027594 0.241455 7 7 0 -1.825199 2.732957 -0.428573 8 7 0 -3.466548 3.760640 0.715338 9 7 0 8.631456 0.989101 -1.646296 10 6 0 -1.554564 -0.222017 -0.147401 11 6 0 -0.891111 -1.573632 0.259086 12 6 0 -1.418858 0.803648 1.001163 13 6 0 -3.034127 -0.459191 -0.479891 14 6 0 -0.807398 -2.533730 -0.931443 15 6 0 0.474801 -1.398874 0.874059 16 6 0 -3.958746 -0.882444 0.470415 17 6 0 -3.520406 -0.262425 -1.771216 18 6 0 2.647324 -0.984043 1.066488 19 6 0 -5.295155 -1.103954 0.198080 20 6 0 -4.854927 -0.471515 -2.097398 21 6 0 -3.096809 2.668756 1.361317 22 6 0 2.403780 -1.338323 2.362189 23 6 0 -5.719135 -0.888640 -1.101612 24 6 0 3.943459 -0.568810 0.499215 25 6 0 -2.662881 3.751176 -0.373884 26 6 0 5.124087 -0.627921 1.248156 27 6 0 4.002214 -0.102762 -0.818187 28 6 0 6.330484 -0.227874 0.702088 29 6 0 5.204157 0.298923 -1.375131 30 6 0 6.375551 0.238909 -0.615448 31 6 0 7.623701 0.653847 -1.186122 32 1 0 -1.536252 -2.013696 1.023184 33 1 0 -0.361584 1.030399 1.145485 34 1 0 -1.833000 0.414640 1.929546 35 1 0 -0.149576 -2.126554 -1.698746 36 1 0 -1.795151 -2.698594 -1.365881 37 1 0 -0.410399 -3.497924 -0.606859 38 1 0 -1.056855 1.213250 -1.356958 39 1 0 -2.821401 0.056150 -2.533928 40 1 0 -5.975929 -1.431712 0.973071 41 1 0 -5.224434 -0.316804 -3.103688 42 1 0 -3.499180 2.303529 2.295325 43 1 0 3.089955 -1.379107 3.194271 44 1 0 -2.689059 4.508816 -1.144055 45 1 0 5.108150 -0.995891 2.267411 46 1 0 3.089254 -0.058953 -1.398332 47 1 0 7.239655 -0.278057 1.289792 48 1 0 5.240066 0.660347 -2.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623217 4.258280 6.295465 0.000000 5 N 5.099217 3.602083 6.180504 2.939984 0.000000 6 N 2.557090 5.302753 8.709154 3.123454 4.796133 7 N 5.967307 4.725413 6.518960 2.785999 1.353485 8 N 7.173822 4.964888 6.372702 4.795709 2.186438 9 N 9.345740 12.809132 15.783785 9.531825 11.050241 10 C 3.869026 2.879705 5.666304 1.408693 2.480468 11 C 2.834100 3.076587 6.358858 2.392052 3.842002 12 C 3.690744 2.945399 6.374824 2.407525 1.452483 13 C 5.022099 2.367087 4.131423 2.420078 2.912643 14 C 3.907782 4.086975 6.386134 2.814962 5.029791 15 C 1.746877 4.122679 7.829418 3.029066 4.310206 16 C 5.222991 1.354544 3.585071 3.732192 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657497 18 C 2.535244 6.229175 9.969032 4.402179 5.654813 19 C 6.521437 2.334567 2.343047 4.864207 4.500107 20 C 7.398973 4.104898 2.352475 4.138058 4.650953 21 C 5.973861 3.810606 6.091217 4.213092 1.340094 22 C 1.716314 5.985004 10.141172 5.146616 5.883799 23 C 7.483050 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608307 11.130766 5.192951 6.600604 25 C 7.102607 5.362077 6.591706 4.030133 2.090827 26 C 4.703767 8.694862 12.429723 6.560421 7.735935 27 C 4.972217 8.030490 11.074031 4.902479 6.657853 28 C 6.076776 9.967094 13.534389 7.478993 8.745872 29 C 6.288667 9.391243 12.295569 6.070305 7.804914 30 C 6.760814 10.282994 13.476598 7.271040 8.779415 31 C 8.190624 11.677196 14.741442 8.498597 10.016697 32 H 2.769235 2.321599 6.056534 3.303138 4.109178 33 H 3.306485 3.873903 7.430264 2.592347 2.073600 34 H 3.422992 2.290400 6.337532 3.353696 2.059856 35 H 4.374084 4.942001 6.946115 2.526164 5.194452 36 H 4.778494 3.909666 5.457770 3.101833 5.179750 37 H 3.805946 4.594048 7.069452 3.843607 5.940973 38 H 5.231924 4.596125 6.387196 0.976272 2.455633 39 H 6.478656 4.487160 4.492455 2.333642 3.858013 40 H 6.916774 2.572490 2.607777 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761155 5.447667 42 H 5.871833 3.444847 6.125476 4.887063 2.129260 43 H 2.452045 6.797015 11.099757 6.190838 6.710563 44 H 8.040159 6.362247 7.082365 4.626336 3.132084 45 H 4.433533 8.668756 12.662242 7.058661 7.992147 46 H 4.901231 7.412118 10.154365 3.969105 5.991596 47 H 6.775762 10.824196 14.525662 8.518808 9.656898 48 H 7.110882 9.867804 12.417642 6.219877 8.098873 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.944905 2.249154 0.000000 9 N 7.609139 10.670779 12.634099 0.000000 10 C 3.222639 2.980632 4.501284 10.366701 0.000000 11 C 2.493145 4.460056 5.941002 10.043772 1.559572 12 C 3.562860 2.435465 3.608121 10.394818 1.545835 13 C 4.666822 3.413787 4.407101 11.812869 1.534896 14 C 3.026744 5.387652 7.028661 10.100164 2.552841 15 C 1.294509 4.904984 6.494614 8.864854 2.558651 16 C 5.506863 4.293172 4.675519 12.903346 2.568648 17 C 5.500783 3.694418 4.729789 12.216779 2.550087 18 C 1.380419 6.004562 7.746920 6.860199 4.439603 19 C 6.837159 5.211063 5.222608 14.203278 3.858652 20 C 6.833225 4.715174 5.267848 13.572746 3.841501 21 C 6.035764 2.196547 1.321441 12.223714 3.607120 22 C 2.310345 6.499841 7.948100 7.763298 4.817952 23 C 7.385058 5.360193 5.476427 14.483164 4.324182 24 C 2.458987 6.711175 8.584816 5.385872 5.546768 25 C 6.394654 1.319648 1.353653 11.696587 4.131092 26 C 3.742799 7.899335 9.661386 4.826412 6.834962 27 C 2.834355 6.492445 8.547514 4.827816 5.598389 28 C 4.877159 8.749862 10.577820 3.505767 7.930678 29 C 4.217641 7.498823 9.567376 3.506601 6.889050 30 C 5.070201 8.573652 10.537576 2.591244 7.957276 31 C 6.469863 9.704550 11.673104 1.157465 9.278288 32 H 3.325009 4.972102 6.096210 10.932758 2.140261 33 H 2.945183 2.741994 4.156928 9.416503 2.159468 34 H 4.039373 3.306868 3.916439 11.073459 2.190107 35 H 2.798505 5.294893 7.175595 9.317542 2.829827 36 H 4.063079 5.511913 6.989045 11.063086 2.770561 37 H 3.260651 6.391973 7.985926 10.147363 3.500255 38 H 3.785161 1.939526 4.073111 9.695222 1.941837 39 H 5.283146 3.548271 4.969627 11.525026 2.716204 40 H 7.563691 6.044637 5.772690 15.036527 4.718823 41 H 7.581046 5.292643 5.856678 13.993394 4.713445 42 H 6.381427 3.225871 2.149557 12.822497 4.015822 43 H 3.352698 7.361577 8.691942 7.729665 5.837567 44 H 7.104126 2.100439 2.149791 11.865695 4.966003 45 H 4.102063 8.321296 9.927687 5.627697 7.128952 46 H 2.454159 5.734723 7.876258 5.645875 4.812116 47 H 5.842129 9.705182 11.457044 3.487609 8.911058 48 H 4.846324 7.621399 9.751892 3.488860 7.211326 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904734 3.076676 0.000000 15 C 1.508127 2.907439 3.876694 2.488327 0.000000 16 C 3.151633 3.094452 1.391814 3.823997 4.481737 17 C 3.571356 3.638558 1.393810 3.636545 4.924497 18 C 3.676960 4.442291 5.911484 4.281164 2.220129 19 C 4.429439 4.394266 2.446961 4.843558 5.816900 20 C 4.741257 4.799343 2.435528 4.689848 6.172159 21 C 4.906921 2.534533 3.630155 6.128949 5.435019 22 C 3.915957 4.588354 6.198477 4.752755 2.437039 23 C 5.062660 5.077192 2.789307 5.182706 6.521384 24 C 4.943723 5.557881 7.046798 5.336510 3.586238 25 C 5.647424 3.482279 4.228031 6.576757 6.158361 26 C 6.168892 6.702277 8.340927 6.600399 4.727597 27 C 5.221935 5.789615 7.053480 5.390251 4.121437 28 C 7.359263 7.823413 9.441743 7.676898 5.974097 29 C 6.582509 7.054492 8.321389 6.660299 5.505287 30 C 7.540191 7.980299 9.436511 7.705980 6.302365 31 C 8.919210 9.304544 10.739037 9.017147 7.717822 32 H 1.092570 2.819875 2.630466 2.149938 2.108217 33 H 2.801264 1.090904 3.464564 4.149144 2.583520 34 H 2.762394 1.088455 2.830490 4.234385 3.119108 35 H 2.165341 4.181707 3.547723 1.089622 2.745667 36 H 2.173326 4.243842 2.708314 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717115 38 H 3.225799 2.420652 2.734210 3.779306 3.761195 39 H 3.766050 3.875919 2.128355 3.651253 4.959477 40 H 5.136662 5.075877 3.422149 5.617414 6.451574 41 H 5.627216 5.708557 3.420823 5.398483 7.033820 42 H 5.097124 2.872671 3.943440 6.407558 5.614295 43 H 4.949954 5.468413 7.200701 5.791721 3.496113 44 H 6.495968 4.465831 5.024070 7.292689 6.998828 45 H 6.352817 6.887929 8.610017 6.898647 4.855075 46 H 4.569966 5.179260 6.204798 4.639655 3.714096 47 H 8.297603 8.730592 10.426657 8.647370 6.869666 48 H 7.045083 7.476946 8.566700 6.994271 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633686 6.827459 0.000000 19 C 1.381746 2.781372 7.990713 0.000000 20 C 2.750576 1.389625 8.158225 2.421363 0.000000 21 C 3.761339 4.310919 6.813584 4.518760 4.991492 22 C 6.653448 7.303326 1.365163 8.000744 8.563183 23 C 2.360143 2.382209 8.643344 1.383950 1.382909 24 C 7.908479 7.807562 1.474511 9.258999 9.174065 25 C 4.884930 4.335537 7.259149 5.552324 5.060305 26 C 9.119623 9.163921 2.508820 10.482837 10.526058 27 C 8.102178 7.584430 2.482817 9.406183 8.956635 28 C 10.312633 10.156696 3.777598 11.669492 11.532992 29 C 9.421278 8.751572 3.760971 10.708811 10.114367 30 C 10.451518 9.975826 4.268980 11.775844 11.350089 31 C 11.800737 11.197010 5.702742 13.111169 12.562365 32 H 2.730158 3.848700 4.308639 3.954464 4.809362 33 H 4.129681 4.489621 3.621843 5.458311 5.741269 34 H 2.886224 4.123275 4.772263 4.158200 5.112103 35 H 4.556627 3.852626 4.095669 5.578588 5.003839 36 H 3.369202 3.012594 5.347120 4.151973 3.854507 37 H 4.537843 4.636413 4.297600 5.499078 5.579846 38 H 4.018980 2.901433 4.941875 5.074521 4.220431 39 H 3.346728 1.082510 6.629627 3.863828 2.145743 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833553 2.163828 8.933093 3.395038 1.083093 42 H 3.700260 4.808464 7.077972 4.385761 5.369817 43 H 7.572995 8.342657 2.208950 8.908589 9.588881 44 H 5.769255 4.883565 7.970884 6.332160 5.513941 45 H 9.243954 9.555128 2.738251 10.607666 10.889878 46 H 7.337892 6.623296 2.669538 8.598772 7.985544 47 H 11.244592 11.186998 4.651642 12.609338 12.561425 48 H 9.757897 8.831090 4.627893 10.992479 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059415 8.842051 0.000000 24 C 7.796822 2.536422 9.799523 0.000000 25 C 2.090657 7.685060 5.603406 7.941556 0.000000 26 C 8.857991 3.024204 11.097965 1.399389 9.079888 27 C 7.926391 3.767810 9.757180 1.398642 7.711922 28 C 9.884275 4.405456 12.201773 2.419770 9.892986 29 C 9.055953 4.948762 10.991061 2.419813 8.649326 30 C 9.976841 5.208545 12.156856 2.794629 9.699877 31 C 11.201725 6.618673 13.431965 4.228408 10.773437 32 H 4.947225 4.215793 4.824626 5.691175 6.037784 33 H 3.195661 3.839069 6.118455 4.637730 3.873897 34 H 2.645966 4.605471 5.097892 6.031625 4.138473 35 H 6.406650 4.861289 5.736635 4.900055 6.528374 36 H 6.159575 5.777531 4.329367 6.398922 6.583049 37 H 7.008456 4.625877 5.935976 5.362760 7.594564 38 H 3.697151 5.684942 5.120546 5.623545 3.160193 39 H 4.698350 7.295137 3.367642 7.440018 4.283005 40 H 5.025327 8.494580 2.159903 9.968120 6.297056 41 H 5.777251 9.439754 2.140102 9.853663 5.528277 42 H 1.080585 6.936317 5.163072 8.177361 3.149564 43 H 7.617150 1.079287 9.813013 2.940812 8.493919 44 H 3.135119 8.509982 6.189967 8.513103 1.080679 45 H 9.031722 2.727611 11.339838 2.159958 9.481561 46 H 7.302290 4.030903 8.852352 2.142500 6.975216 47 H 10.748548 5.065558 13.191734 3.402125 10.819554 48 H 9.362535 5.889197 11.143596 3.402376 8.723535 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452586 2.452731 1.433779 32 H 6.806695 6.141411 8.073277 7.518859 8.387846 33 H 5.731767 4.917601 6.823755 6.153539 7.008305 34 H 7.067693 6.470507 8.280214 7.775337 8.595823 35 H 6.224279 4.701966 7.166601 5.886436 7.024687 36 H 7.680933 6.375559 8.741104 7.614165 8.715070 37 H 6.504501 5.571620 7.605662 6.821257 7.746813 38 H 6.955614 5.255125 7.803159 6.327448 7.532585 39 H 8.826261 7.037809 9.711307 8.112419 9.396696 40 H 11.132480 10.224386 12.368123 11.554371 12.564769 41 H 11.230638 9.507911 12.165853 10.588794 11.876860 42 H 9.167916 8.470839 10.274663 9.656023 10.499789 43 H 2.913646 4.308258 4.247039 5.307077 5.284607 44 H 9.651632 8.133018 10.353581 8.948713 10.033878 45 H 1.083760 3.397306 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083860 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327243 3.265167 0.000000 34 H 9.959609 2.608902 1.777350 0.000000 35 H 8.271472 3.056879 4.254521 4.738786 0.000000 36 H 9.999298 2.498748 4.718841 4.533597 1.773681 37 H 9.061983 2.475382 4.855801 4.874968 1.772259 38 H 8.700240 4.038326 2.603662 3.470056 3.477680 39 H 10.548649 4.311486 4.531880 4.585635 3.549700 40 H 13.927011 4.477941 6.132910 4.635486 6.447310 41 H 13.026657 5.789059 6.596797 6.113124 5.568055 42 H 11.771169 4.910179 3.575961 2.545162 6.840912 43 H 6.623866 5.149574 4.681492 5.390042 5.915645 44 H 11.009795 6.969150 4.770590 5.190582 7.126345 45 H 4.580013 6.836089 5.939913 7.091073 6.682252 46 H 4.595033 5.574950 4.423345 5.960507 3.854250 47 H 2.673217 8.949864 7.714384 9.121523 8.182239 48 H 2.673265 8.047486 6.637759 8.294684 6.107510 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980914 4.814116 0.000000 39 H 3.163248 4.707225 2.416146 0.000000 40 H 4.955259 6.143333 6.051624 4.946092 0.000000 41 H 4.522486 6.287178 4.770833 2.497656 4.292754 42 H 6.428792 7.184713 4.526901 5.369523 4.672758 43 H 6.811776 5.584842 6.680571 8.355619 9.334172 44 H 7.266019 8.341988 3.683772 4.666422 7.111654 45 H 7.984709 6.706415 7.484894 9.329385 11.167904 46 H 5.552132 4.969962 4.337099 6.019857 9.470247 47 H 9.723133 8.513998 8.835234 10.768351 13.269623 48 H 7.863751 7.240247 6.406028 8.085249 11.896558 41 42 43 44 45 41 H 0.000000 42 H 6.244356 0.000000 43 H 10.484362 7.601751 0.000000 44 H 5.792659 4.165204 9.321252 0.000000 45 H 11.664997 9.218085 2.253672 10.135896 0.000000 46 H 8.490709 7.914031 4.778578 7.370080 4.288527 47 H 13.215812 11.090458 4.696739 11.287920 2.452414 48 H 10.533801 10.054156 6.327488 8.902243 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993425828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2090 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3087 1981. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000825 -0.000002940 -0.000001618 2 9 0.000000474 -0.000002230 -0.000000157 3 9 -0.000000414 0.000001315 0.000000266 4 8 -0.000000239 0.000001523 0.000000793 5 7 0.000000321 -0.000000540 0.000002543 6 7 -0.000000350 -0.000000496 -0.000001487 7 7 -0.000000658 0.000000279 0.000004294 8 7 -0.000000354 -0.000000783 0.000005372 9 7 -0.000000491 0.000002129 -0.000000554 10 6 -0.000000266 -0.000000073 0.000000138 11 6 0.000000098 -0.000000319 -0.000001734 12 6 0.000000189 -0.000001366 0.000001387 13 6 -0.000000004 0.000000290 0.000000738 14 6 -0.000000193 0.000001263 -0.000002326 15 6 0.000000334 -0.000000827 -0.000002166 16 6 0.000000564 -0.000000436 -0.000000831 17 6 -0.000000265 0.000001819 0.000000667 18 6 0.000000916 -0.000000864 -0.000001148 19 6 -0.000000384 -0.000000501 -0.000000357 20 6 -0.000000260 0.000002266 0.000000432 21 6 0.000000256 -0.000001783 0.000003621 22 6 0.000000322 -0.000002740 -0.000002312 23 6 -0.000000082 0.000000865 0.000000977 24 6 -0.000000091 -0.000000493 -0.000001477 25 6 0.000000339 0.000000110 0.000004501 26 6 -0.000000005 -0.000001268 -0.000001792 27 6 -0.000000149 0.000000899 -0.000000488 28 6 0.000000325 -0.000000458 -0.000001839 29 6 -0.000000376 0.000001784 -0.000000877 30 6 -0.000000160 0.000000784 -0.000000600 31 6 0.000000039 0.000001781 -0.000001041 32 1 0.000000258 -0.000001336 -0.000001840 33 1 0.000000213 -0.000001397 0.000001321 34 1 0.000000475 -0.000002172 0.000000988 35 1 -0.000000267 0.000001843 -0.000002342 36 1 -0.000000224 0.000001441 -0.000002623 37 1 0.000000088 0.000000586 -0.000003866 38 1 -0.000000430 0.000001397 0.000001628 39 1 -0.000000669 0.000002811 0.000000682 40 1 0.000000342 -0.000001341 -0.000000220 41 1 -0.000000611 0.000003347 0.000000866 42 1 0.000000459 -0.000002853 0.000003502 43 1 0.000000664 -0.000003577 -0.000002112 44 1 -0.000000512 0.000001285 0.000005906 45 1 0.000000556 -0.000002409 -0.000002095 46 1 -0.000000339 0.000001707 -0.000000708 47 1 0.000000248 -0.000001215 -0.000001771 48 1 -0.000000514 0.000002897 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000107 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.91D-11 DEPred=-2.16D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.80385067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81382 -0.00000 0.00000 -0.00001 -0.00001 -2.81383 D6 -0.73247 -0.00000 0.00000 -0.00001 -0.00001 -0.73248 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38825 D8 3.11539 0.00000 0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00000 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D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.093036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742082 2.564956 2 9 0 -3.544093 -1.096323 1.742062 3 9 0 -7.012065 -1.095455 -1.396306 4 8 0 -0.865233 0.259272 -1.277708 5 7 0 -2.115873 2.041380 0.698018 6 7 0 1.541444 -1.027595 0.241452 7 7 0 -1.825211 2.732967 -0.428545 8 7 0 -3.466574 3.760630 0.715366 9 7 0 8.631468 0.989061 -1.646314 10 6 0 -1.554565 -0.222010 -0.147395 11 6 0 -0.891108 -1.573626 0.259083 12 6 0 -1.418866 0.803648 1.001177 13 6 0 -3.034124 -0.459186 -0.479893 14 6 0 -0.807394 -2.533717 -0.931451 15 6 0 0.474804 -1.398867 0.874056 16 6 0 -3.958746 -0.882452 0.470405 17 6 0 -3.520400 -0.262410 -1.771218 18 6 0 2.647327 -0.984036 1.066487 19 6 0 -5.295154 -1.103965 0.198063 20 6 0 -4.854918 -0.471502 -2.097407 21 6 0 -3.096829 2.668742 1.361337 22 6 0 2.403779 -1.338307 2.362189 23 6 0 -5.719129 -0.888640 -1.101627 24 6 0 3.943463 -0.568811 0.499211 25 6 0 -2.662899 3.751180 -0.373852 26 6 0 5.124082 -0.627870 1.248170 27 6 0 4.002229 -0.102823 -0.818210 28 6 0 6.330482 -0.227833 0.702098 29 6 0 5.204174 0.298852 -1.375159 30 6 0 6.375559 0.238888 -0.615459 31 6 0 7.623711 0.653817 -1.186138 32 1 0 -1.536247 -2.013696 1.023179 33 1 0 -0.361593 1.030401 1.145502 34 1 0 -1.833007 0.414634 1.929558 35 1 0 -0.149580 -2.126533 -1.698756 36 1 0 -1.795149 -2.698586 -1.365884 37 1 0 -0.410387 -3.497910 -0.606874 38 1 0 -1.056861 1.213267 -1.356942 39 1 0 -2.821395 0.056176 -2.533925 40 1 0 -5.975928 -1.431733 0.973050 41 1 0 -5.224422 -0.316782 -3.103696 42 1 0 -3.499203 2.303503 2.295340 43 1 0 3.089953 -1.379089 3.194273 44 1 0 -2.689079 4.508827 -1.144016 45 1 0 5.108139 -0.995789 2.267443 46 1 0 3.089275 -0.059053 -1.398370 47 1 0 7.239645 -0.277976 1.289817 48 1 0 5.240090 0.660229 -2.396368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099202 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123454 4.796147 7 N 5.967291 4.725415 6.518959 2.786001 1.353484 8 N 7.173807 4.964886 6.372694 4.795709 2.186438 9 N 9.345743 12.809146 15.783784 9.531831 11.050276 10 C 3.869018 2.879704 5.666304 1.408693 2.480469 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386128 2.814965 5.029792 15 C 1.746878 4.122681 7.829419 3.029060 4.310208 16 C 5.222990 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969033 4.402175 5.654820 19 C 6.521439 2.334567 2.343047 4.864207 4.500109 20 C 7.398971 4.104898 2.352476 4.138058 4.650951 21 C 5.973846 3.810605 6.091211 4.213090 1.340094 22 C 1.716314 5.985006 10.141173 5.146606 5.883792 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130766 5.192950 6.600620 25 C 7.102591 5.362078 6.591701 4.030134 2.090827 26 C 4.703768 8.694863 12.429721 6.560410 7.735924 27 C 4.972218 8.030506 11.074032 4.902493 6.657907 28 C 6.076777 9.967098 13.534387 7.478985 8.745871 29 C 6.288668 9.391260 12.295570 6.070318 7.804970 30 C 6.760816 10.283005 13.476597 7.271043 8.779443 31 C 8.190626 11.677209 14.741441 8.498602 10.016730 32 H 2.769236 2.321597 6.056538 3.303139 4.109178 33 H 3.306468 3.873906 7.430264 2.592343 2.073600 34 H 3.422980 2.290406 6.337537 3.353696 2.059856 35 H 4.374095 4.941992 6.946100 2.526164 5.194452 36 H 4.778498 3.909653 5.457763 3.101845 5.179753 37 H 3.805958 4.594045 7.069452 3.843607 5.940974 38 H 5.231914 4.596124 6.387191 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858012 40 H 6.916775 2.572489 2.607779 5.834776 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871818 3.444843 6.125468 4.887059 2.129260 43 H 2.452043 6.797017 11.099758 6.190827 6.710553 44 H 8.040144 6.362248 7.082361 4.626339 3.132084 45 H 4.433534 8.668752 12.662241 7.058644 7.992112 46 H 4.901233 7.412140 10.154369 3.969134 5.991680 47 H 6.775762 10.824196 14.525659 8.518795 9.656881 48 H 7.110883 9.867825 12.417643 6.219899 8.098950 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670815 12.634149 0.000000 10 C 3.222645 2.980634 4.501283 10.366712 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562873 2.435466 3.608121 10.394845 1.545835 13 C 4.666824 3.413788 4.407096 11.812874 1.534895 14 C 3.026739 5.387655 7.028659 10.100154 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293173 4.675515 12.903354 2.568647 17 C 5.500783 3.694417 4.729782 12.216778 2.550087 18 C 1.380420 6.004567 7.746930 6.860200 4.439605 19 C 6.837162 5.211064 5.222603 14.203284 3.858652 20 C 6.833224 4.715172 5.267839 13.572743 3.841501 21 C 6.035779 2.196546 1.321441 12.223758 3.607118 22 C 2.310345 6.499833 7.948096 7.763301 4.817948 23 C 7.385058 5.360193 5.476420 14.483165 4.324182 24 C 2.458987 6.711190 8.584837 5.385874 5.546772 25 C 6.394669 1.319648 1.353654 11.696631 4.131092 26 C 3.742801 7.899321 9.661376 4.826413 6.834958 27 C 2.834352 6.492503 8.547581 4.827817 5.598407 28 C 4.877161 8.749858 10.577821 3.505768 7.930677 29 C 4.217639 7.498882 9.567448 3.506602 6.889067 30 C 5.070201 8.573680 10.537615 2.591244 7.957284 31 C 6.469863 9.704583 11.673149 1.157465 9.278298 32 H 3.325008 4.972104 6.096208 10.932757 2.140262 33 H 2.945200 2.741994 4.156930 9.416533 2.159467 34 H 4.039387 3.306868 3.916438 11.073485 2.190109 35 H 2.798505 5.294895 7.175592 9.317536 2.829825 36 H 4.063077 5.511921 6.989044 11.063079 2.770564 37 H 3.260638 6.391976 7.985925 10.147338 3.500255 38 H 3.785170 1.939528 4.073111 9.695242 1.941837 39 H 5.283147 3.548270 4.969620 11.525025 2.716206 40 H 7.563693 6.044638 5.772684 15.036533 4.718822 41 H 7.581043 5.292640 5.856667 13.993387 4.713444 42 H 6.381441 3.225870 2.149558 12.822541 4.015817 43 H 3.352698 7.361565 8.691935 7.729671 5.837561 44 H 7.104141 2.100440 2.149791 11.865742 4.966004 45 H 4.102069 8.321257 9.927647 5.627697 7.128941 46 H 2.454153 5.734815 7.876357 5.645876 4.812145 47 H 5.842131 9.705161 11.457026 3.487609 8.911051 48 H 4.846321 7.621486 9.751993 3.488861 7.211350 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442298 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172158 21 C 4.906919 2.534533 3.630151 6.128946 5.435021 22 C 3.915956 4.588348 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521384 24 C 4.943723 5.557894 7.046800 5.336506 3.586238 25 C 5.647425 3.482279 4.228029 6.576758 6.158363 26 C 6.168895 6.702270 8.340922 6.600410 4.727599 27 C 5.221932 5.789657 7.053490 5.390227 4.121435 28 C 7.359265 7.823413 9.441741 7.676904 5.974099 29 C 6.582506 7.054534 8.321399 6.660276 5.505285 30 C 7.540191 7.980321 9.436515 7.705972 6.302365 31 C 8.919210 9.304568 10.739041 9.017138 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779308 3.761195 39 H 3.766053 3.875919 2.128356 3.651256 4.959477 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097120 2.872669 3.943433 6.407551 5.614296 43 H 4.949953 5.468405 7.200697 5.791725 3.496113 44 H 6.495970 4.465832 5.024069 7.292692 6.998830 45 H 6.352824 6.887902 8.610009 6.898673 4.855080 46 H 4.569960 5.179325 6.204815 4.639613 3.714092 47 H 8.297606 8.730580 10.426650 8.647383 6.869667 48 H 7.045078 7.477003 8.566714 6.994237 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310912 6.813594 4.518756 4.991485 22 C 6.653449 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807560 1.474510 9.259002 9.174062 25 C 4.884929 4.335532 7.259157 5.552322 5.060299 26 C 9.119622 9.163915 2.508820 10.482837 10.526053 27 C 8.102189 7.584434 2.482817 9.406191 8.956636 28 C 10.312634 10.156691 3.777598 11.669493 11.532987 29 C 9.421289 8.751575 3.760971 10.708819 10.114367 30 C 10.451524 9.975825 4.268981 11.775849 11.350086 31 C 11.800744 11.197009 5.702743 13.111174 12.562362 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621851 5.458313 5.741267 34 H 2.886230 4.123278 4.772271 4.158205 5.112106 35 H 4.556615 3.852614 4.095675 5.578575 5.003825 36 H 3.369192 3.012598 5.347121 4.151961 3.854507 37 H 4.537841 4.636415 4.297594 5.499077 5.579847 38 H 4.018976 2.901426 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700254 4.808456 7.077982 4.385755 5.369808 43 H 7.572995 8.342652 2.208950 8.908590 9.588877 44 H 5.769255 4.883562 7.970892 6.332159 5.513936 45 H 9.243949 9.555120 2.738253 10.607664 10.889872 46 H 7.337909 6.623306 2.669537 8.598784 7.985548 47 H 11.244589 11.186990 4.651642 12.609336 12.561417 48 H 9.757911 8.831097 4.627893 10.992489 10.162647 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059409 8.842051 0.000000 24 C 7.796842 2.536422 9.799523 0.000000 25 C 2.090657 7.685052 5.603403 7.941573 0.000000 26 C 8.857982 3.024204 11.097963 1.399388 9.079874 27 C 7.926452 3.767812 9.757184 1.398642 7.711986 28 C 9.884278 4.405457 12.201771 2.419770 9.892983 29 C 9.056017 4.948765 10.991064 2.419813 8.649394 30 C 9.976876 5.208547 12.156856 2.794630 9.699912 31 C 11.201765 6.618676 13.431965 4.228409 10.773477 32 H 4.947222 4.215793 4.824630 5.691174 6.037784 33 H 3.195663 3.839061 6.118455 4.637746 3.873898 34 H 2.645964 4.605468 5.097896 6.031639 4.138473 35 H 6.406646 4.861298 5.736621 4.900057 6.528373 36 H 6.159572 5.777533 4.329360 6.398921 6.583054 37 H 7.008455 4.625879 5.935976 5.362747 7.594565 38 H 3.697151 5.684936 5.120541 5.623553 3.160194 39 H 4.698344 7.295133 3.367642 7.440016 4.283000 40 H 5.025323 8.494582 2.159903 9.968123 6.297054 41 H 5.777243 9.439750 2.140102 9.853659 5.528269 42 H 1.080585 6.936314 5.163064 8.177380 3.149564 43 H 7.617143 1.079287 9.813013 2.940814 8.493909 44 H 3.135119 8.509974 6.189964 8.513121 1.080679 45 H 9.031685 2.727611 11.339835 2.159959 9.481519 46 H 7.302379 4.030905 8.852359 2.142500 6.975315 47 H 10.748533 5.065558 13.191729 3.402125 10.819532 48 H 9.362623 5.889200 11.143600 3.402376 8.723634 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518855 8.387845 33 H 5.731757 4.917653 6.823755 6.153589 7.008330 34 H 7.067687 6.470547 8.280216 7.775376 8.595845 35 H 6.224297 4.701944 7.166614 5.886415 7.024684 36 H 7.680944 6.375541 8.741112 7.614147 8.715065 37 H 6.504511 5.571576 7.605664 6.821214 7.746792 38 H 6.955606 5.255161 7.803156 6.327483 7.532601 39 H 8.826255 7.037813 9.711301 8.112422 9.396694 40 H 11.132480 10.224394 12.368125 11.554379 12.564775 41 H 11.230631 9.507908 12.165845 10.588789 11.876854 42 H 9.167909 8.470896 10.274667 9.656084 10.499824 43 H 2.913646 4.308263 4.247041 5.307083 5.284611 44 H 9.651617 8.133085 10.353578 8.948785 10.033913 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265166 0.000000 34 H 9.959633 2.608903 1.777350 0.000000 35 H 8.271467 3.056879 4.254525 4.738788 0.000000 36 H 9.999292 2.498745 4.718844 4.533598 1.773681 37 H 9.061960 2.475384 4.855802 4.874971 1.772259 38 H 8.700258 4.038327 2.603664 3.470057 3.477680 39 H 10.548647 4.311493 4.531879 4.585638 3.549694 40 H 13.927017 4.477941 6.132911 4.635490 6.447296 41 H 13.026650 5.789064 6.596794 6.113126 5.568041 42 H 11.771209 4.910173 3.575963 2.545158 6.840906 43 H 6.623871 5.149573 4.681482 5.390036 5.915655 44 H 11.009838 6.969152 4.770591 5.190581 7.126346 45 H 4.580013 6.836095 5.939880 7.091049 6.682284 46 H 4.595034 5.574943 4.423425 5.960566 3.854204 47 H 2.673218 8.949866 7.714369 9.121513 8.182259 48 H 2.673265 8.047480 6.637826 8.294737 6.107475 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163261 4.707230 2.416139 0.000000 40 H 4.955244 6.143330 6.051620 4.946092 0.000000 41 H 4.522488 6.287180 4.770825 2.497654 4.292754 42 H 6.428783 7.184708 4.526899 5.369516 4.672751 43 H 6.811778 5.584846 6.680564 8.355613 9.334173 44 H 7.266027 8.341991 3.683774 4.666418 7.111652 45 H 7.984733 6.706447 7.484873 9.329378 11.167903 46 H 5.552098 4.969893 4.337160 6.019866 9.470258 47 H 9.723147 8.514012 8.835222 10.768342 13.269622 48 H 7.863722 7.240186 6.406079 8.085255 11.896569 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484357 7.601746 0.000000 44 H 5.792652 4.165204 9.321241 0.000000 45 H 11.664991 9.218050 2.253666 10.135851 0.000000 46 H 8.490708 7.914114 4.778584 7.370184 4.288527 47 H 13.215802 11.090445 4.696738 11.287896 2.452412 48 H 10.533797 10.054239 6.327494 8.902349 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990644191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2460 954. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000545 -0.000002881 -0.000002139 2 9 0.000000392 -0.000002140 -0.000000486 3 9 -0.000000236 0.000001290 0.000000368 4 8 -0.000000303 0.000001382 0.000000514 5 7 0.000000144 -0.000001017 0.000002859 6 7 0.000000177 -0.000000022 -0.000001322 7 7 -0.000000159 0.000000398 0.000003603 8 7 0.000000065 -0.000000883 0.000005049 9 7 -0.000000323 0.000002229 -0.000000655 10 6 0.000000006 0.000000131 0.000000236 11 6 0.000000111 -0.000000369 -0.000001433 12 6 0.000000145 -0.000001130 0.000001363 13 6 -0.000000114 0.000000437 0.000000113 14 6 -0.000000084 0.000000941 -0.000002695 15 6 0.000000253 -0.000001157 -0.000001508 16 6 0.000000062 -0.000000782 0.000000175 17 6 -0.000000400 0.000001877 0.000000542 18 6 0.000000158 -0.000001338 -0.000001696 19 6 0.000000246 -0.000000442 0.000000108 20 6 -0.000000459 0.000002180 0.000000632 21 6 0.000000222 -0.000001803 0.000003865 22 6 0.000000615 -0.000002576 -0.000001927 23 6 -0.000000232 0.000001089 0.000000136 24 6 0.000000165 -0.000000447 -0.000001373 25 6 -0.000000333 0.000000343 0.000005022 26 6 0.000000375 -0.000001241 -0.000001705 27 6 -0.000000141 0.000001121 -0.000001011 28 6 0.000000123 -0.000000618 -0.000001449 29 6 -0.000000294 0.000001740 -0.000000635 30 6 -0.000000145 0.000000963 -0.000001083 31 6 -0.000000447 0.000001531 -0.000000746 32 1 0.000000299 -0.000001209 -0.000001897 33 1 0.000000192 -0.000001337 0.000001360 34 1 0.000000395 -0.000002344 0.000000975 35 1 -0.000000281 0.000001935 -0.000002307 36 1 -0.000000193 0.000001477 -0.000002595 37 1 -0.000000021 0.000000681 -0.000003798 38 1 -0.000000323 0.000001497 0.000001746 39 1 -0.000000519 0.000002748 0.000000780 40 1 0.000000244 -0.000001371 -0.000000241 41 1 -0.000000668 0.000003321 0.000000870 42 1 0.000000376 -0.000002775 0.000003529 43 1 0.000000767 -0.000003551 -0.000002143 44 1 -0.000000403 0.000001157 0.000005832 45 1 0.000000529 -0.000002434 -0.000002161 46 1 -0.000000275 0.000001709 -0.000000606 47 1 0.000000299 -0.000001246 -0.000001789 48 1 -0.000000551 0.000002936 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000038 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.14D-11 DEPred=-2.09D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.17173708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -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 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.499820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742083 2.564961 2 9 0 -3.544094 -1.096313 1.742067 3 9 0 -7.012064 -1.095460 -1.396303 4 8 0 -0.865233 0.259266 -1.277709 5 7 0 -2.115872 2.041382 0.698009 6 7 0 1.541443 -1.027592 0.241456 7 7 0 -1.825206 2.732965 -0.428555 8 7 0 -3.466573 3.760631 0.715347 9 7 0 8.631463 0.989073 -1.646312 10 6 0 -1.554564 -0.222011 -0.147394 11 6 0 -0.891109 -1.573626 0.259089 12 6 0 -1.418866 0.803651 1.001174 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807395 -2.533722 -0.931441 15 6 0 0.474803 -1.398865 0.874061 16 6 0 -3.958746 -0.882448 0.470408 17 6 0 -3.520399 -0.262417 -1.771218 18 6 0 2.647328 -0.984037 1.066489 19 6 0 -5.295154 -1.103962 0.198067 20 6 0 -4.854918 -0.471511 -2.097406 21 6 0 -3.096830 2.668746 1.361324 22 6 0 2.403782 -1.338308 2.362192 23 6 0 -5.719128 -0.888643 -1.101625 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662896 3.751177 -0.373869 26 6 0 5.124089 -0.627909 1.248157 27 6 0 4.002221 -0.102782 -0.818196 28 6 0 6.330487 -0.227869 0.702085 29 6 0 5.204164 0.298896 -1.375144 30 6 0 6.375556 0.238894 -0.615457 31 6 0 7.623708 0.653825 -1.186136 32 1 0 -1.536248 -2.013692 1.023187 33 1 0 -0.361593 1.030405 1.145499 34 1 0 -1.833008 0.414640 1.929555 35 1 0 -0.149579 -2.126542 -1.698746 36 1 0 -1.795150 -2.698590 -1.365875 37 1 0 -0.410391 -3.497915 -0.606860 38 1 0 -1.056857 1.213262 -1.356945 39 1 0 -2.821393 0.056163 -2.533926 40 1 0 -5.975929 -1.431726 0.973055 41 1 0 -5.224421 -0.316796 -3.103697 42 1 0 -3.499207 2.303511 2.295326 43 1 0 3.089957 -1.379090 3.194274 44 1 0 -2.689074 4.508821 -1.144036 45 1 0 5.108151 -0.995862 2.267417 46 1 0 3.089261 -0.058983 -1.398344 47 1 0 7.239656 -0.278042 1.289793 48 1 0 5.240075 0.660305 -2.396342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099208 3.602084 6.180503 2.939983 0.000000 6 N 2.557090 5.302758 8.709153 3.123452 4.796144 7 N 5.967296 4.725415 6.518962 2.786000 1.353485 8 N 7.173815 4.964884 6.372691 4.795707 2.186438 9 N 9.345741 12.809143 15.783781 9.531827 11.050267 10 C 3.869022 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392052 3.842002 12 C 3.690736 2.945400 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086968 6.386127 2.814965 5.029791 15 C 1.746877 4.122682 7.829419 3.029061 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463636 17 C 6.261882 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402175 5.654822 19 C 6.521441 2.334567 2.343047 4.864207 4.500107 20 C 7.398973 4.104898 2.352475 4.138058 4.650952 21 C 5.973855 3.810602 6.091207 4.213089 1.340094 22 C 1.716314 5.985010 10.141174 5.146608 5.883798 23 C 7.483052 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130764 5.192948 6.600619 25 C 7.102598 5.362076 6.591702 4.030132 2.090827 26 C 4.703768 8.694869 12.429722 6.560415 7.735943 27 C 4.972218 8.030499 11.074028 4.902482 6.657881 28 C 6.076777 9.967102 13.534387 7.478989 8.745885 29 C 6.288667 9.391253 12.295565 6.070308 7.804944 30 C 6.760815 10.283003 13.476595 7.271040 8.779437 31 C 8.190625 11.677206 14.741438 8.498598 10.016722 32 H 2.769236 2.321597 6.056537 3.303139 4.109177 33 H 3.306474 3.873904 7.430264 2.592344 2.073600 34 H 3.422987 2.290403 6.337535 3.353696 2.059856 35 H 4.374090 4.941993 6.946101 2.526165 5.194453 36 H 4.778497 3.909654 5.457761 3.101843 5.179751 37 H 3.805954 4.594044 7.069449 3.843608 5.940973 38 H 5.231916 4.596125 6.387194 0.976271 2.455634 39 H 6.478655 4.487161 4.492455 2.333644 3.858012 40 H 6.916778 2.572489 2.607778 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761156 5.447665 42 H 5.871829 3.444839 6.125463 4.887059 2.129260 43 H 2.452044 6.797021 11.099760 6.190829 6.710560 44 H 8.040149 6.362247 7.082362 4.626336 3.132084 45 H 4.433534 8.668762 12.662243 7.058653 7.992147 46 H 4.901232 7.412128 10.154362 3.969113 5.991631 47 H 6.775762 10.824204 14.525661 8.518802 9.656907 48 H 7.110882 9.867814 12.417637 6.219883 8.098910 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670803 12.634138 0.000000 10 C 3.222643 2.980634 4.501281 10.366708 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394839 1.545835 13 C 4.666823 3.413789 4.407094 11.812871 1.534896 14 C 3.026740 5.387655 7.028657 10.100157 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293174 4.675512 12.903351 2.568647 17 C 5.500781 3.694419 4.729780 12.216775 2.550087 18 C 1.380419 6.004567 7.746932 6.860199 4.439605 19 C 6.837161 5.211065 5.222600 14.203281 3.858652 20 C 6.833223 4.715175 5.267837 13.572739 3.841501 21 C 6.035777 2.196547 1.321441 12.223749 3.607117 22 C 2.310345 6.499836 7.948103 7.763300 4.817950 23 C 7.385057 5.360195 5.476417 14.483162 4.324182 24 C 2.458987 6.711186 8.584836 5.385873 5.546771 25 C 6.394664 1.319648 1.353653 11.696618 4.131091 26 C 3.742799 7.899338 9.661399 4.826412 6.834963 27 C 2.834354 6.492471 8.547549 4.827816 5.598397 28 C 4.877159 8.749870 10.577840 3.505768 7.930680 29 C 4.217641 7.498851 9.567416 3.506601 6.889058 30 C 5.070201 8.573671 10.537608 2.591244 7.957281 31 C 6.469863 9.704572 11.673140 1.157465 9.278294 32 H 3.325009 4.972103 6.096206 10.932757 2.140261 33 H 2.945198 2.741993 4.156930 9.416527 2.159467 34 H 4.039385 3.306868 3.916439 11.073480 2.190108 35 H 2.798505 5.294895 7.175591 9.317537 2.829826 36 H 4.063077 5.511919 6.989039 11.063081 2.770563 37 H 3.260643 6.391976 7.985923 10.147347 3.500255 38 H 3.785165 1.939528 4.073109 9.695233 1.941838 39 H 5.283144 3.548273 4.969619 11.525021 2.716205 40 H 7.563692 6.044638 5.772681 15.036531 4.718822 41 H 7.581042 5.292644 5.856666 13.993384 4.713445 42 H 6.381440 3.225870 2.149558 12.822536 4.015816 43 H 3.352698 7.361570 8.691944 7.729668 5.837564 44 H 7.104135 2.100440 2.149791 11.865727 4.966003 45 H 4.102065 8.321290 9.927691 5.627697 7.128951 46 H 2.454158 5.734758 7.876300 5.645875 4.812127 47 H 5.842129 9.705185 11.457060 3.487609 8.911058 48 H 4.846323 7.621437 9.751940 3.488860 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151631 3.094452 1.391814 3.823989 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394266 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172158 21 C 4.906918 2.534533 3.630148 6.128944 5.435022 22 C 3.915957 4.588354 6.198476 4.752756 2.437039 23 C 5.062659 5.077192 2.789307 5.182699 6.521384 24 C 4.943723 5.557894 7.046799 5.336506 3.586238 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168893 6.702284 8.340926 6.600400 4.727597 27 C 5.221934 5.789637 7.053483 5.390241 4.121436 28 C 7.359263 7.823424 9.441744 7.676897 5.974098 29 C 6.582508 7.054515 8.321392 6.660289 5.505286 30 C 7.540191 7.980317 9.436513 7.705975 6.302365 31 C 8.919210 9.304563 10.739039 9.017141 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119113 35 H 2.165341 4.181709 3.547715 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734208 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651253 4.959475 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708557 3.420823 5.398479 7.033818 42 H 5.097119 2.872670 3.943430 6.407550 5.614298 43 H 4.949953 5.468412 7.200700 5.791723 3.496113 44 H 6.495968 4.465831 5.024068 7.292690 6.998829 45 H 6.352819 6.887929 8.610016 6.898652 4.855076 46 H 4.569964 5.179289 6.204802 4.639641 3.714095 47 H 8.297603 8.730599 10.426656 8.647370 6.869666 48 H 7.045081 7.476975 8.566704 6.994258 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381746 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310910 6.813597 4.518752 4.991482 22 C 6.653451 7.303324 1.365162 8.000748 8.563181 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908483 7.807558 1.474511 9.259002 9.174061 25 C 4.884928 4.335532 7.259157 5.552321 5.060300 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102183 7.584428 2.482817 9.406185 8.956631 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421282 8.751569 3.760971 10.708813 10.114362 30 C 10.451522 9.975823 4.268980 11.775846 11.350083 31 C 11.800742 11.197006 5.702742 13.111171 12.562360 32 H 2.730160 3.848703 4.308639 3.954466 4.809365 33 H 4.129681 4.489620 3.621853 5.458312 5.741267 34 H 2.886228 4.123277 4.772273 4.158203 5.112105 35 H 4.556617 3.852615 4.095672 5.578576 5.003826 36 H 3.369192 3.012594 5.347120 4.151961 3.854504 37 H 4.537840 4.636413 4.297595 5.499075 5.579845 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629624 3.863828 2.145743 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808453 7.077987 4.385749 5.369804 43 H 7.572999 8.342654 2.208949 8.908593 9.588880 44 H 5.769254 4.883562 7.970891 6.332158 5.513937 45 H 9.243957 9.555124 2.738252 10.607670 10.889875 46 H 7.337897 6.623295 2.669538 8.598775 7.985540 47 H 11.244595 11.186994 4.651642 12.609341 12.561420 48 H 9.757902 8.831087 4.627893 10.992481 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059405 8.842053 0.000000 24 C 7.796842 2.536422 9.799522 0.000000 25 C 2.090657 7.685058 5.603402 7.941571 0.000000 26 C 8.858005 3.024204 11.097964 1.399388 9.079895 27 C 7.926424 3.767810 9.757179 1.398642 7.711952 28 C 9.884295 4.405456 12.201772 2.419770 9.892999 29 C 9.055990 4.948763 10.991059 2.419813 8.649360 30 C 9.976871 5.208546 12.156854 2.794630 9.699903 31 C 11.201758 6.618674 13.431963 4.228409 10.773466 32 H 4.947220 4.215794 4.824629 5.691175 6.037783 33 H 3.195664 3.839067 6.118455 4.637746 3.873897 34 H 2.645965 4.605474 5.097895 6.031639 4.138473 35 H 6.406646 4.861294 5.736622 4.900055 6.528372 36 H 6.159568 5.777532 4.329358 6.398920 6.583051 37 H 7.008453 4.625877 5.935973 5.362750 7.594564 38 H 3.697150 5.684937 5.120544 5.623549 3.160193 39 H 4.698343 7.295134 3.367642 7.440013 4.283001 40 H 5.025319 8.494585 2.159903 9.968123 6.297053 41 H 5.777241 9.439751 2.140102 9.853657 5.528271 42 H 1.080585 6.936324 5.163059 8.177383 3.149564 43 H 7.617153 1.079287 9.813015 2.940813 8.493915 44 H 3.135119 8.509979 6.189964 8.513117 1.080679 45 H 9.031727 2.727612 11.339838 2.159959 9.481559 46 H 7.302329 4.030904 8.852350 2.142500 6.975255 47 H 10.748564 5.065559 13.191733 3.402125 10.819562 48 H 9.362578 5.889198 11.143593 3.402376 8.723579 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806695 6.141409 8.073277 7.518858 8.387846 33 H 5.731775 4.917629 6.823768 6.153568 7.008326 34 H 7.067702 6.470530 8.280227 7.775360 8.595842 35 H 6.224284 4.701958 7.166604 5.886428 7.024684 36 H 7.680934 6.375553 8.741104 7.614158 8.715066 37 H 6.504498 5.571600 7.605655 6.821236 7.746799 38 H 6.955613 5.255139 7.803161 6.327462 7.532593 39 H 8.826256 7.037805 9.711301 8.112414 9.396691 40 H 11.132484 10.224389 12.368127 11.554375 12.564773 41 H 11.230631 9.507904 12.165845 10.588785 11.876852 42 H 9.167934 8.470872 10.274687 9.656060 10.499822 43 H 2.913647 4.308260 4.247041 5.307079 5.284609 44 H 9.651637 8.133049 10.353593 8.948748 10.033902 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327266 3.265165 0.000000 34 H 9.959629 2.608901 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738788 0.000000 36 H 9.999293 2.498746 4.718843 4.533596 1.773681 37 H 9.061967 2.475384 4.855803 4.874969 1.772259 38 H 8.700249 4.038326 2.603663 3.470057 3.477681 39 H 10.548643 4.311491 4.531880 4.585638 3.549693 40 H 13.927015 4.477941 6.132910 4.635488 6.447298 41 H 13.026648 5.789063 6.596796 6.113126 5.568042 42 H 11.771205 4.910172 3.575965 2.545160 6.840906 43 H 6.623868 5.149574 4.681489 5.390043 5.915651 44 H 11.009824 6.969150 4.770590 5.190582 7.126345 45 H 4.580013 6.836091 5.939913 7.091076 6.682261 46 H 4.595033 5.574948 4.423381 5.960534 3.854235 47 H 2.673218 8.949864 7.714392 9.121532 8.182243 48 H 2.673265 8.047484 6.637793 8.294712 6.107497 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163255 4.707227 2.416143 0.000000 40 H 4.955245 6.143328 6.051622 4.946092 0.000000 41 H 4.522485 6.287177 4.770829 2.497655 4.292754 42 H 6.428780 7.184706 4.526898 5.369514 4.672745 43 H 6.811777 5.584843 6.680565 8.355614 9.334178 44 H 7.266023 8.341989 3.683772 4.666419 7.111652 45 H 7.984714 6.706418 7.484889 9.329380 11.167909 46 H 5.552121 4.969936 4.337120 6.019854 9.470250 47 H 9.723134 8.513994 8.835233 10.768344 13.269627 48 H 7.863741 7.240221 6.406048 8.085245 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484359 7.601759 0.000000 44 H 5.792654 4.165204 9.321246 0.000000 45 H 11.664993 9.218094 2.253672 10.135891 0.000000 46 H 8.490701 7.914069 4.778580 7.370120 4.288527 47 H 13.215804 11.090478 4.696739 11.287926 2.452413 48 H 10.533791 10.054199 6.327490 8.902289 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992117947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000002978 -0.000001928 2 9 0.000000429 -0.000002180 -0.000000271 3 9 -0.000000297 0.000001317 0.000000344 4 8 -0.000000297 0.000001383 0.000000669 5 7 0.000000100 -0.000000777 0.000002844 6 7 -0.000000013 -0.000000356 -0.000001473 7 7 -0.000000358 0.000000394 0.000003765 8 7 -0.000000058 -0.000000945 0.000005228 9 7 -0.000000440 0.000002162 -0.000000589 10 6 -0.000000073 -0.000000003 0.000000142 11 6 0.000000098 -0.000000282 -0.000001596 12 6 0.000000241 -0.000001304 0.000001330 13 6 -0.000000022 0.000000393 0.000000349 14 6 -0.000000115 0.000001102 -0.000002525 15 6 0.000000245 -0.000000920 -0.000001758 16 6 0.000000238 -0.000000624 -0.000000311 17 6 -0.000000321 0.000001860 0.000000612 18 6 0.000000467 -0.000001030 -0.000001487 19 6 -0.000000108 -0.000000464 -0.000000163 20 6 -0.000000403 0.000002207 0.000000570 21 6 0.000000194 -0.000001693 0.000003766 22 6 0.000000475 -0.000002659 -0.000002024 23 6 -0.000000151 0.000000953 0.000000551 24 6 0.000000068 -0.000000448 -0.000001433 25 6 -0.000000070 0.000000266 0.000004832 26 6 0.000000165 -0.000001271 -0.000001769 27 6 -0.000000187 0.000000989 -0.000000696 28 6 0.000000215 -0.000000548 -0.000001629 29 6 -0.000000317 0.000001767 -0.000000754 30 6 -0.000000141 0.000000882 -0.000000853 31 6 -0.000000138 0.000001683 -0.000000914 32 1 0.000000297 -0.000001284 -0.000001860 33 1 0.000000234 -0.000001360 0.000001368 34 1 0.000000420 -0.000002265 0.000000971 35 1 -0.000000282 0.000001891 -0.000002311 36 1 -0.000000197 0.000001461 -0.000002604 37 1 0.000000035 0.000000630 -0.000003829 38 1 -0.000000373 0.000001462 0.000001718 39 1 -0.000000580 0.000002787 0.000000746 40 1 0.000000293 -0.000001355 -0.000000249 41 1 -0.000000642 0.000003336 0.000000866 42 1 0.000000436 -0.000002802 0.000003469 43 1 0.000000708 -0.000003562 -0.000002138 44 1 -0.000000442 0.000001217 0.000005860 45 1 0.000000538 -0.000002410 -0.000002119 46 1 -0.000000325 0.000001689 -0.000000667 47 1 0.000000280 -0.000001211 -0.000001780 48 1 -0.000000528 0.000002904 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001591 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 0.000000041 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -9.50D-11 DEPred=-7.50D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.57840893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 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2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 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-0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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=-4.701591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742082 2.564957 2 9 0 -3.544094 -1.096321 1.742063 3 9 0 -7.012064 -1.095458 -1.396306 4 8 0 -0.865234 0.259271 -1.277707 5 7 0 -2.115874 2.041381 0.698017 6 7 0 1.541444 -1.027593 0.241453 7 7 0 -1.825211 2.732967 -0.428546 8 7 0 -3.466575 3.760630 0.715363 9 7 0 8.631468 0.989061 -1.646314 10 6 0 -1.554565 -0.222010 -0.147394 11 6 0 -0.891108 -1.573625 0.259085 12 6 0 -1.418866 0.803649 1.001177 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807394 -2.533717 -0.931449 15 6 0 0.474804 -1.398865 0.874057 16 6 0 -3.958746 -0.882452 0.470405 17 6 0 -3.520400 -0.262412 -1.771218 18 6 0 2.647328 -0.984036 1.066487 19 6 0 -5.295154 -1.103965 0.198064 20 6 0 -4.854918 -0.471505 -2.097407 21 6 0 -3.096831 2.668743 1.361335 22 6 0 2.403780 -1.338306 2.362190 23 6 0 -5.719128 -0.888642 -1.101628 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662900 3.751180 -0.373855 26 6 0 5.124084 -0.627879 1.248167 27 6 0 4.002228 -0.102814 -0.818207 28 6 0 6.330484 -0.227842 0.702095 29 6 0 5.204172 0.298861 -1.375156 30 6 0 6.375559 0.238888 -0.615459 31 6 0 7.623711 0.653817 -1.186138 32 1 0 -1.536247 -2.013695 1.023181 33 1 0 -0.361594 1.030403 1.145502 34 1 0 -1.833008 0.414636 1.929558 35 1 0 -0.149579 -2.126533 -1.698754 36 1 0 -1.795148 -2.698586 -1.365882 37 1 0 -0.410386 -3.497910 -0.606872 38 1 0 -1.056861 1.213266 -1.356942 39 1 0 -2.821395 0.056173 -2.533925 40 1 0 -5.975928 -1.431732 0.973050 41 1 0 -5.224421 -0.316786 -3.103697 42 1 0 -3.499205 2.303505 2.295337 43 1 0 3.089954 -1.379088 3.194274 44 1 0 -2.689080 4.508827 -1.144020 45 1 0 5.108142 -0.995805 2.267437 46 1 0 3.089273 -0.059037 -1.398364 47 1 0 7.239648 -0.277992 1.289811 48 1 0 5.240087 0.660245 -2.396363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623206 4.258279 6.295466 0.000000 5 N 5.099203 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709154 3.123454 4.796147 7 N 5.967292 4.725415 6.518960 2.786001 1.353484 8 N 7.173809 4.964886 6.372694 4.795708 2.186438 9 N 9.345742 12.809146 15.783784 9.531831 11.050277 10 C 3.869019 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690731 2.945402 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086967 6.386127 2.814965 5.029792 15 C 1.746878 4.122682 7.829419 3.029060 4.310208 16 C 5.222991 1.354544 3.585071 3.732191 3.463637 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402175 5.654821 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398971 4.104898 2.352476 4.138058 4.650952 21 C 5.973848 3.810605 6.091211 4.213090 1.340094 22 C 1.716314 5.985008 10.141173 5.146606 5.883793 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130765 5.192950 6.600621 25 C 7.102593 5.362077 6.591702 4.030134 2.090827 26 C 4.703768 8.694865 12.429721 6.560412 7.735929 27 C 4.972218 8.030505 11.074031 4.902492 6.657903 28 C 6.076777 9.967100 13.534387 7.478987 8.745876 29 C 6.288668 9.391259 12.295569 6.070317 7.804966 30 C 6.760816 10.283006 13.476597 7.271043 8.779443 31 C 8.190626 11.677209 14.741440 8.498602 10.016730 32 H 2.769236 2.321598 6.056538 3.303139 4.109178 33 H 3.306469 3.873906 7.430265 2.592343 2.073600 34 H 3.422981 2.290406 6.337537 3.353696 2.059856 35 H 4.374094 4.941992 6.946099 2.526164 5.194452 36 H 4.778498 3.909653 5.457762 3.101844 5.179752 37 H 3.805957 4.594045 7.069451 3.843607 5.940974 38 H 5.231914 4.596124 6.387191 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858012 40 H 6.916776 2.572489 2.607779 5.834775 5.199825 41 H 8.356735 5.187732 2.591753 4.761155 5.447664 42 H 5.871820 3.444843 6.125468 4.887059 2.129260 43 H 2.452043 6.797018 11.099759 6.190827 6.710555 44 H 8.040145 6.362248 7.082362 4.626338 3.132084 45 H 4.433534 8.668755 12.662241 7.058646 7.992120 46 H 4.901232 7.412138 10.154368 3.969131 5.991670 47 H 6.775762 10.824199 14.525659 8.518797 9.656888 48 H 7.110883 9.867823 12.417642 6.219897 8.098943 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670815 12.634150 0.000000 10 C 3.222645 2.980634 4.501283 10.366712 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562873 2.435466 3.608121 10.394845 1.545835 13 C 4.666824 3.413788 4.407096 11.812874 1.534895 14 C 3.026739 5.387655 7.028658 10.100154 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293173 4.675515 12.903354 2.568647 17 C 5.500782 3.694418 4.729783 12.216778 2.550087 18 C 1.380420 6.004568 7.746931 6.860199 4.439605 19 C 6.837162 5.211064 5.222603 14.203284 3.858652 20 C 6.833223 4.715173 5.267840 13.572742 3.841501 21 C 6.035779 2.196546 1.321441 12.223758 3.607118 22 C 2.310345 6.499833 7.948097 7.763301 4.817948 23 C 7.385058 5.360194 5.476420 14.483165 4.324182 24 C 2.458987 6.711190 8.584838 5.385873 5.546773 25 C 6.394668 1.319648 1.353654 11.696631 4.131092 26 C 3.742800 7.899326 9.661382 4.826413 6.834960 27 C 2.834352 6.492498 8.547575 4.827817 5.598405 28 C 4.877160 8.749862 10.577827 3.505768 7.930678 29 C 4.217639 7.498878 9.567443 3.506602 6.889066 30 C 5.070201 8.573680 10.537616 2.591244 7.957284 31 C 6.469863 9.704583 11.673150 1.157465 9.278298 32 H 3.325008 4.972104 6.096208 10.932757 2.140262 33 H 2.945200 2.741994 4.156930 9.416534 2.159467 34 H 4.039387 3.306868 3.916438 11.073485 2.190109 35 H 2.798505 5.294895 7.175591 9.317536 2.829825 36 H 4.063077 5.511921 6.989043 11.063079 2.770564 37 H 3.260638 6.391976 7.985925 10.147338 3.500255 38 H 3.785169 1.939528 4.073110 9.695242 1.941837 39 H 5.283146 3.548271 4.969621 11.525024 2.716206 40 H 7.563693 6.044638 5.772685 15.036533 4.718822 41 H 7.581042 5.292641 5.856668 13.993386 4.713444 42 H 6.381441 3.225870 2.149558 12.822542 4.015817 43 H 3.352698 7.361566 8.691937 7.729670 5.837562 44 H 7.104140 2.100440 2.149791 11.865742 4.966004 45 H 4.102068 8.321265 9.927657 5.627697 7.128944 46 H 2.454154 5.734804 7.876346 5.645876 4.812142 47 H 5.842130 9.705168 11.457035 3.487609 8.911053 48 H 4.846321 7.621477 9.751984 3.488861 7.211348 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442298 5.911485 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630151 6.128946 5.435021 22 C 3.915956 4.588349 6.198474 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557895 7.046800 5.336506 3.586238 25 C 5.647424 3.482279 4.228029 6.576758 6.158363 26 C 6.168894 6.702274 8.340924 6.600407 4.727598 27 C 5.221932 5.789654 7.053489 5.390230 4.121435 28 C 7.359265 7.823417 9.441742 7.676902 5.974099 29 C 6.582506 7.054531 8.321398 6.660278 5.505285 30 C 7.540191 7.980322 9.436515 7.705972 6.302365 31 C 8.919210 9.304569 10.739041 9.017138 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779308 3.761195 39 H 3.766053 3.875920 2.128356 3.651255 4.959476 40 H 5.136660 5.075878 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943433 6.407551 5.614297 43 H 4.949953 5.468406 7.200697 5.791725 3.496113 44 H 6.495970 4.465832 5.024069 7.292692 6.998830 45 H 6.352823 6.887909 8.610011 6.898668 4.855079 46 H 4.569961 5.179319 6.204812 4.639619 3.714093 47 H 8.297605 8.730586 10.426652 8.647380 6.869667 48 H 7.045079 7.476999 8.566713 6.994241 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310912 6.813596 4.518756 4.991485 22 C 6.653449 7.303322 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807559 1.474510 9.259003 9.174062 25 C 4.884929 4.335533 7.259157 5.552322 5.060300 26 C 9.119623 9.163916 2.508820 10.482838 10.526053 27 C 8.102189 7.584433 2.482817 9.406190 8.956635 28 C 10.312635 10.156691 3.777598 11.669494 11.532987 29 C 9.421288 8.751574 3.760971 10.708818 10.114366 30 C 10.451525 9.975825 4.268981 11.775849 11.350085 31 C 11.800744 11.197008 5.702743 13.111174 12.562362 32 H 2.730160 3.848704 4.308639 3.954467 4.809365 33 H 4.129682 4.489619 3.621852 5.458313 5.741267 34 H 2.886230 4.123278 4.772272 4.158206 5.112106 35 H 4.556615 3.852613 4.095675 5.578575 5.003824 36 H 3.369191 3.012596 5.347121 4.151961 3.854505 37 H 4.537841 4.636414 4.297594 5.499077 5.579846 38 H 4.018976 2.901426 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700253 4.808456 7.077984 4.385754 5.369808 43 H 7.572996 8.342652 2.208949 8.908591 9.588877 44 H 5.769255 4.883563 7.970892 6.332159 5.513937 45 H 9.243951 9.555121 2.738253 10.607666 10.889872 46 H 7.337907 6.623304 2.669538 8.598783 7.985546 47 H 11.244591 11.186991 4.651642 12.609338 12.561418 48 H 9.757910 8.831095 4.627893 10.992488 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878581 0.000000 23 C 5.059409 8.842051 0.000000 24 C 7.796843 2.536422 9.799523 0.000000 25 C 2.090657 7.685053 5.603403 7.941574 0.000000 26 C 8.857989 3.024204 11.097963 1.399388 9.079880 27 C 7.926447 3.767811 9.757183 1.398642 7.711980 28 C 9.884283 4.405457 12.201771 2.419770 9.892988 29 C 9.056013 4.948764 10.991063 2.419813 8.649389 30 C 9.976877 5.208547 12.156856 2.794630 9.699912 31 C 11.201766 6.618676 13.431965 4.228409 10.773478 32 H 4.947221 4.215793 4.824630 5.691174 6.037784 33 H 3.195663 3.839062 6.118456 4.637747 3.873898 34 H 2.645964 4.605469 5.097896 6.031640 4.138473 35 H 6.406646 4.861297 5.736620 4.900056 6.528372 36 H 6.159571 5.777532 4.329359 6.398920 6.583053 37 H 7.008454 4.625878 5.935975 5.362746 7.594565 38 H 3.697150 5.684936 5.120541 5.623553 3.160194 39 H 4.698344 7.295133 3.367642 7.440015 4.283001 40 H 5.025323 8.494583 2.159903 9.968124 6.297054 41 H 5.777243 9.439750 2.140102 9.853658 5.528270 42 H 1.080585 6.936316 5.163064 8.177382 3.149564 43 H 7.617145 1.079287 9.813013 2.940814 8.493910 44 H 3.135119 8.509975 6.189964 8.513122 1.080679 45 H 9.031695 2.727611 11.339835 2.159959 9.481528 46 H 7.302369 4.030905 8.852357 2.142500 6.975303 47 H 10.748542 5.065558 13.191730 3.402125 10.819540 48 H 9.362615 5.889199 11.143599 3.402376 8.723624 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073278 7.518856 8.387845 33 H 5.731762 4.917649 6.823759 6.153586 7.008331 34 H 7.067691 6.470544 8.280220 7.775374 8.595846 35 H 6.224294 4.701947 7.166611 5.886418 7.024684 36 H 7.680941 6.375543 8.741110 7.614149 8.715065 37 H 6.504507 5.571580 7.605660 6.821217 7.746792 38 H 6.955609 5.255157 7.803159 6.327480 7.532601 39 H 8.826255 7.037811 9.711301 8.112420 9.396694 40 H 11.132481 10.224394 12.368126 11.554379 12.564775 41 H 11.230630 9.507907 12.165845 10.588788 11.876853 42 H 9.167916 8.470892 10.274673 9.656080 10.499825 43 H 2.913646 4.308262 4.247041 5.307082 5.284611 44 H 9.651623 8.133079 10.353583 8.948779 10.033914 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327272 3.265165 0.000000 34 H 9.959634 2.608903 1.777350 0.000000 35 H 8.271467 3.056879 4.254526 4.738788 0.000000 36 H 9.999291 2.498745 4.718844 4.533597 1.773681 37 H 9.061959 2.475384 4.855802 4.874971 1.772259 38 H 8.700258 4.038326 2.603663 3.470057 3.477680 39 H 10.548646 4.311492 4.531879 4.585639 3.549692 40 H 13.927017 4.477942 6.132911 4.635490 6.447296 41 H 13.026650 5.789063 6.596795 6.113126 5.568040 42 H 11.771210 4.910173 3.575963 2.545159 6.840906 43 H 6.623871 5.149573 4.681483 5.390037 5.915654 44 H 11.009838 6.969152 4.770591 5.190581 7.126345 45 H 4.580013 6.836094 5.939888 7.091056 6.682279 46 H 4.595033 5.574944 4.423416 5.960560 3.854211 47 H 2.673218 8.949865 7.714376 9.121518 8.182256 48 H 2.673265 8.047481 6.637820 8.294733 6.107479 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163259 4.707229 2.416140 0.000000 40 H 4.955244 6.143330 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428783 7.184708 4.526898 5.369516 4.672751 43 H 6.811778 5.584845 6.680564 8.355613 9.334175 44 H 7.266026 8.341990 3.683774 4.666419 7.111653 45 H 7.984729 6.706440 7.484877 9.329378 11.167904 46 H 5.552103 4.969902 4.337153 6.019864 9.470257 47 H 9.723144 8.514006 8.835226 10.768342 13.269623 48 H 7.863726 7.240192 6.406074 8.085253 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484357 7.601749 0.000000 44 H 5.792653 4.165204 9.321242 0.000000 45 H 11.664991 9.218061 2.253667 10.135861 0.000000 46 H 8.490707 7.914105 4.778583 7.370171 4.288527 47 H 13.215802 11.090454 4.696739 11.287905 2.452412 48 H 10.533796 10.054232 6.327493 8.902339 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990294095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2267 2114. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2365 1748. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000002871 -0.000002130 2 9 0.000000399 -0.000002116 -0.000000538 3 9 -0.000000236 0.000001301 0.000000376 4 8 -0.000000278 0.000001427 0.000000510 5 7 0.000000147 -0.000001017 0.000002827 6 7 0.000000121 -0.000000139 -0.000001304 7 7 -0.000000156 0.000000343 0.000003689 8 7 0.000000014 -0.000000882 0.000005015 9 7 -0.000000451 0.000002180 -0.000000615 10 6 0.000000063 0.000000158 0.000000254 11 6 0.000000165 -0.000000385 -0.000001419 12 6 0.000000130 -0.000001100 0.000001350 13 6 -0.000000122 0.000000418 0.000000165 14 6 -0.000000091 0.000000954 -0.000002677 15 6 0.000000285 -0.000001089 -0.000001555 16 6 0.000000098 -0.000000801 0.000000276 17 6 -0.000000456 0.000001878 0.000000446 18 6 0.000000164 -0.000001222 -0.000001703 19 6 0.000000188 -0.000000440 0.000000054 20 6 -0.000000441 0.000002181 0.000000635 21 6 0.000000284 -0.000001775 0.000003822 22 6 0.000000626 -0.000002630 -0.000001941 23 6 -0.000000237 0.000001070 0.000000148 24 6 0.000000135 -0.000000445 -0.000001407 25 6 -0.000000326 0.000000338 0.000005053 26 6 0.000000349 -0.000001280 -0.000001714 27 6 -0.000000162 0.000001124 -0.000000943 28 6 0.000000136 -0.000000674 -0.000001378 29 6 -0.000000435 0.000001765 -0.000000685 30 6 -0.000000246 0.000000913 -0.000001026 31 6 -0.000000077 0.000001674 -0.000000872 32 1 0.000000277 -0.000001232 -0.000001876 33 1 0.000000179 -0.000001359 0.000001350 34 1 0.000000392 -0.000002331 0.000000961 35 1 -0.000000282 0.000001929 -0.000002300 36 1 -0.000000204 0.000001471 -0.000002605 37 1 -0.000000015 0.000000670 -0.000003803 38 1 -0.000000313 0.000001497 0.000001712 39 1 -0.000000524 0.000002755 0.000000791 40 1 0.000000250 -0.000001367 -0.000000238 41 1 -0.000000657 0.000003319 0.000000884 42 1 0.000000364 -0.000002788 0.000003550 43 1 0.000000771 -0.000003560 -0.000002129 44 1 -0.000000408 0.000001168 0.000005829 45 1 0.000000536 -0.000002462 -0.000002168 46 1 -0.000000276 0.000001732 -0.000000599 47 1 0.000000321 -0.000001262 -0.000001800 48 1 -0.000000536 0.000002967 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005829 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000068 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.09D-12 DEPred=-4.70D-12 R=-8.70D-01 Trust test=-8.70D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.04952596D-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= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66205 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00001 -0.00001 3.13169 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38826 D8 3.11539 -0.00000 0.00000 -0.00001 -0.00001 3.11538 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 -0.00001 -0.00001 -0.97966 D11 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-0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.816423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748014 -1.742082 2.564973 2 9 0 -3.544097 -1.096294 1.742075 3 9 0 -7.012062 -1.095465 -1.396300 4 8 0 -0.865228 0.259251 -1.277710 5 7 0 -2.115868 2.041386 0.697992 6 7 0 1.541441 -1.027591 0.241466 7 7 0 -1.825191 2.732962 -0.428574 8 7 0 -3.466575 3.760631 0.715302 9 7 0 8.631452 0.989098 -1.646313 10 6 0 -1.554562 -0.222014 -0.147392 11 6 0 -0.891110 -1.573627 0.259106 12 6 0 -1.418864 0.803657 1.001169 13 6 0 -3.034122 -0.459191 -0.479889 14 6 0 -0.807399 -2.533735 -0.931415 15 6 0 0.474803 -1.398864 0.874075 16 6 0 -3.958747 -0.882441 0.470414 17 6 0 -3.520395 -0.262432 -1.771218 18 6 0 2.647328 -0.984039 1.066494 19 6 0 -5.295154 -1.103955 0.198073 20 6 0 -4.854914 -0.471526 -2.097406 21 6 0 -3.096836 2.668752 1.361291 22 6 0 2.403788 -1.338310 2.362198 23 6 0 -5.719126 -0.888647 -1.101623 24 6 0 3.943461 -0.568810 0.499215 25 6 0 -2.662885 3.751173 -0.373904 26 6 0 5.124103 -0.627991 1.248128 27 6 0 4.002200 -0.102694 -0.818164 28 6 0 6.330499 -0.227945 0.702056 29 6 0 5.204142 0.298991 -1.375112 30 6 0 6.375550 0.238907 -0.615455 31 6 0 7.623699 0.653845 -1.186134 32 1 0 -1.536251 -2.013684 1.023208 33 1 0 -0.361592 1.030410 1.145495 34 1 0 -1.833010 0.414653 1.929551 35 1 0 -0.149579 -2.126564 -1.698723 36 1 0 -1.795153 -2.698603 -1.365849 37 1 0 -0.410399 -3.497926 -0.606824 38 1 0 -1.056844 1.213248 -1.356951 39 1 0 -2.821386 0.056140 -2.533927 40 1 0 -5.975932 -1.431710 0.973062 41 1 0 -5.224415 -0.316820 -3.103699 42 1 0 -3.499223 2.303522 2.295291 43 1 0 3.089966 -1.379087 3.194279 44 1 0 -2.689056 4.508811 -1.144077 45 1 0 5.108178 -0.996020 2.267362 46 1 0 3.089229 -0.058833 -1.398288 47 1 0 7.239681 -0.278184 1.289738 48 1 0 5.240039 0.660468 -2.396286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417740 0.000000 3 F 8.736623 4.677198 0.000000 4 O 4.623213 4.258280 6.295466 0.000000 5 N 5.099223 3.602081 6.180502 2.939984 0.000000 6 N 2.557090 5.302758 8.709150 3.123446 4.796139 7 N 5.967306 4.725416 6.518970 2.786002 1.353485 8 N 7.173834 4.964876 6.372677 4.795702 2.186437 9 N 9.345740 12.809138 15.783771 9.531814 11.050247 10 C 3.869029 2.879705 5.666304 1.408694 2.480467 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690750 2.945398 6.374824 2.407525 1.452482 13 C 5.022106 2.367087 4.131423 2.420079 2.912642 14 C 3.907781 4.086968 6.386125 2.814967 5.029791 15 C 1.746877 4.122685 7.829420 3.029061 4.310209 16 C 5.223003 1.354544 3.585071 3.732192 3.463634 17 C 6.261887 3.610971 3.609189 2.750567 3.657495 18 C 2.535244 6.229186 9.969032 4.402172 5.654823 19 C 6.521450 2.334567 2.343047 4.864207 4.500105 20 C 7.398979 4.104899 2.352475 4.138059 4.650951 21 C 5.973875 3.810592 6.091192 4.213086 1.340094 22 C 1.716314 5.985020 10.141179 5.146610 5.883810 23 C 7.483060 3.586152 1.342122 4.990892 4.980681 24 C 3.981809 7.608316 11.130761 5.192942 6.600615 25 C 7.102611 5.362074 6.591702 4.030130 2.090827 26 C 4.703767 8.694883 12.429724 6.560423 7.735981 27 C 4.972216 8.030484 11.074016 4.902453 6.657820 28 C 6.076776 9.967112 13.534387 7.478992 8.745914 29 C 6.288665 9.391238 12.295552 6.070281 7.804886 30 C 6.760813 10.283001 13.476588 7.271029 8.779422 31 C 8.190623 11.677203 14.741430 8.498586 10.016704 32 H 2.769237 2.321599 6.056539 3.303139 4.109174 33 H 3.306487 3.873902 7.430264 2.592347 2.073600 34 H 3.423004 2.290398 6.337532 3.353696 2.059856 35 H 4.374083 4.941994 6.946100 2.526167 5.194453 36 H 4.778493 3.909654 5.457758 3.101843 5.179748 37 H 3.805943 4.594043 7.069445 3.843610 5.940972 38 H 5.231919 4.596126 6.387200 0.976272 2.455633 39 H 6.478657 4.487160 4.492455 2.333643 3.858012 40 H 6.916789 2.572490 2.607777 5.834777 5.199822 41 H 8.356742 5.187733 2.591752 4.761156 5.447665 42 H 5.871854 3.444824 6.125438 4.887055 2.129260 43 H 2.452046 6.797033 11.099767 6.190832 6.710573 44 H 8.040160 6.362246 7.082366 4.626334 3.132084 45 H 4.433533 8.668786 12.662249 7.058670 7.992222 46 H 4.901229 7.412100 10.154344 3.969061 5.991523 47 H 6.775762 10.824222 14.525665 8.518813 9.656960 48 H 7.110880 9.867790 12.417619 6.219845 8.098818 6 7 8 9 10 6 N 0.000000 7 N 5.091653 0.000000 8 N 6.944912 2.249154 0.000000 9 N 7.609139 10.670770 12.634115 0.000000 10 C 3.222638 2.980636 4.501277 10.366698 0.000000 11 C 2.493144 4.460058 5.940996 10.043772 1.559572 12 C 3.562867 2.435464 3.608120 10.394826 1.545835 13 C 4.666820 3.413794 4.407084 11.812862 1.534896 14 C 3.026742 5.387657 7.028651 10.100165 2.552842 15 C 1.294509 4.904983 6.494617 8.864853 2.558651 16 C 5.506864 4.293179 4.675502 12.903344 2.568648 17 C 5.500777 3.694428 4.729769 12.216764 2.550087 18 C 1.380419 6.004561 7.746937 6.860198 4.439604 19 C 6.837159 5.211071 5.222587 14.203273 3.858652 20 C 6.833219 4.715184 5.267824 13.572728 3.841502 21 C 6.035774 2.196547 1.321441 12.223733 3.607112 22 C 2.310345 6.499841 7.948120 7.763297 4.817955 23 C 7.385054 5.360203 5.476403 14.483152 4.324182 24 C 2.458987 6.711174 8.584835 5.385872 5.546767 25 C 6.394655 1.319648 1.353653 11.696586 4.131089 26 C 3.742795 7.899369 9.661452 4.826413 6.834973 27 C 2.834358 6.492397 8.547479 4.827816 5.598373 28 C 4.877157 8.749891 10.577881 3.505768 7.930686 29 C 4.217644 7.498778 9.567346 3.506601 6.889036 30 C 5.070201 8.573645 10.537593 2.591244 7.957274 31 C 6.469863 9.704543 11.673120 1.157465 9.278285 32 H 3.325009 4.972103 6.096201 10.932758 2.140262 33 H 2.945195 2.741989 4.156932 9.416514 2.159468 34 H 4.039384 3.306868 3.916440 11.073471 2.190107 35 H 2.798503 5.294899 7.175587 9.317542 2.829827 36 H 4.063077 5.511922 6.989030 11.063086 2.770562 37 H 3.260649 6.391978 7.985917 10.147363 3.500255 38 H 3.785153 1.939529 4.073106 9.695208 1.941838 39 H 5.283137 3.548280 4.969608 11.525006 2.716204 40 H 7.563692 6.044644 5.772670 15.036525 4.718823 41 H 7.581038 5.292654 5.856653 13.993372 4.713445 42 H 6.381442 3.225871 2.149557 12.822528 4.015811 43 H 3.352698 7.361575 8.691964 7.729663 5.837569 44 H 7.104125 2.100439 2.149791 11.865687 4.966001 45 H 4.102056 8.321358 9.927789 5.627699 7.128971 46 H 2.454166 5.734631 7.876175 5.645875 4.812085 47 H 5.842125 9.705231 11.457133 3.487610 8.911072 48 H 4.846329 7.621325 9.751825 3.488859 7.211303 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907444 3.876695 2.488327 0.000000 16 C 3.151632 3.094451 1.391814 3.823989 4.481741 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676960 4.442302 5.911484 4.281161 2.220128 19 C 4.429438 4.394265 2.446961 4.843549 5.816903 20 C 4.741257 4.799343 2.435528 4.689842 6.172158 21 C 4.906915 2.534533 3.630138 6.128939 5.435024 22 C 3.915957 4.588365 6.198482 4.752752 2.437039 23 C 5.062660 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557892 7.046796 5.336507 3.586237 25 C 5.647422 3.482278 4.228027 6.576756 6.158361 26 C 6.168888 6.702315 8.340934 6.600377 4.727594 27 C 5.221938 5.789593 7.053464 5.390272 4.121439 28 C 7.359260 7.823446 9.441748 7.676880 5.974096 29 C 6.582511 7.054474 8.321374 6.660317 5.505288 30 C 7.540191 7.980307 9.436506 7.705980 6.302365 31 C 8.919210 9.304552 10.739031 9.017148 7.717822 32 H 1.092570 2.819871 2.630469 2.149938 2.108218 33 H 2.801264 1.090904 3.464564 4.149149 2.583525 34 H 2.762394 1.088455 2.830490 4.234383 3.119115 35 H 2.165341 4.181710 3.547715 1.089622 2.745667 36 H 2.173326 4.243841 2.708309 1.091592 3.443731 37 H 2.164220 4.701729 4.016708 1.092077 2.717114 38 H 3.225799 2.420651 2.734213 3.779310 3.761190 39 H 3.766051 3.875919 2.128355 3.651252 4.959474 40 H 5.136661 5.075876 3.422149 5.617404 6.451578 41 H 5.627216 5.708557 3.420823 5.398478 7.033818 42 H 5.097115 2.872671 3.943415 6.407543 5.614303 43 H 4.949954 5.468423 7.200706 5.791720 3.496114 44 H 6.495967 4.465830 5.024069 7.292689 6.998826 45 H 6.352809 6.887987 8.610031 6.898608 4.855069 46 H 4.569973 5.179207 6.204770 4.639700 3.714100 47 H 8.297598 8.730639 10.426667 8.647342 6.869663 48 H 7.045088 7.476910 8.566677 6.994303 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381746 2.781373 7.990717 0.000000 20 C 2.750576 1.389625 8.158221 2.421363 0.000000 21 C 3.761319 4.310899 6.813604 4.518738 4.991469 22 C 6.653459 7.303327 1.365163 8.000754 8.563185 23 C 2.360143 2.382209 8.643344 1.383950 1.382909 24 C 7.908482 7.807553 1.474511 9.259000 9.174056 25 C 4.884927 4.335531 7.259155 5.552320 5.060300 26 C 9.119635 9.163920 2.508819 10.482847 10.526056 27 C 8.102168 7.584410 2.482817 9.406171 8.956616 28 C 10.312643 10.156692 3.777597 11.669499 11.532987 29 C 9.421267 8.751551 3.760970 10.708799 10.114346 30 C 10.451518 9.975814 4.268980 11.775841 11.350075 31 C 11.800736 11.196996 5.702742 13.111165 12.562350 32 H 2.730161 3.848705 4.308639 3.954467 4.809367 33 H 4.129680 4.489621 3.621857 5.458311 5.741268 34 H 2.886224 4.123276 4.772278 4.158200 5.112103 35 H 4.556617 3.852616 4.095666 5.578576 5.003826 36 H 3.369191 3.012592 5.347117 4.151959 3.854502 37 H 4.537838 4.636411 4.297595 5.499072 5.579842 38 H 4.018982 2.901436 4.941867 5.074524 4.220435 39 H 3.346728 1.082510 6.629619 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833553 2.163827 8.933087 3.395038 1.083093 42 H 3.700230 4.808437 7.078000 4.385726 5.369784 43 H 7.573008 8.342658 2.208949 8.908602 9.588885 44 H 5.769255 4.883564 7.970886 6.332160 5.513940 45 H 9.243974 9.555133 2.738249 10.607683 10.889880 46 H 7.337870 6.623267 2.669538 8.598752 7.985517 47 H 11.244608 11.186999 4.651642 12.609351 12.561423 48 H 9.757878 8.831062 4.627893 10.992460 10.162618 21 22 23 24 25 21 C 0.000000 22 C 6.878606 0.000000 23 C 5.059391 8.842058 0.000000 24 C 7.796844 2.536421 9.799519 0.000000 25 C 2.090657 7.685067 5.603402 7.941562 0.000000 26 C 8.858056 3.024205 11.097968 1.399388 9.079936 27 C 7.926365 3.767807 9.757165 1.398642 7.711875 28 C 9.884336 4.405456 12.201773 2.419769 9.893029 29 C 9.055932 4.948759 10.991045 2.419813 8.649282 30 C 9.976861 5.208544 12.156847 2.794629 9.699879 31 C 11.201745 6.618672 13.431954 4.228408 10.773438 32 H 4.947214 4.215795 4.824631 5.691175 6.037781 33 H 3.195667 3.839079 6.118455 4.637744 3.873896 34 H 2.645966 4.605488 5.097892 6.031641 4.138473 35 H 6.406642 4.861286 5.736621 4.900052 6.528372 36 H 6.159559 5.777529 4.329356 6.398920 6.583048 37 H 7.008447 4.625871 5.935970 5.362755 7.594562 38 H 3.697147 5.684936 5.120550 5.623535 3.160191 39 H 4.698333 7.295134 3.367642 7.440005 4.283000 40 H 5.025306 8.494594 2.159903 9.968124 6.297052 41 H 5.777228 9.439754 2.140101 9.853652 5.528272 42 H 1.080585 6.936350 5.163036 8.177391 3.149564 43 H 7.617175 1.079287 9.813022 2.940811 8.493926 44 H 3.135119 8.509985 6.189967 8.513104 1.080679 45 H 9.031820 2.727615 11.339846 2.159958 9.481643 46 H 7.302219 4.030899 8.852329 2.142500 6.975122 47 H 10.748634 5.065560 13.191738 3.402125 10.819623 48 H 9.362482 5.889194 11.143572 3.402376 8.723456 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141414 8.073274 7.518862 8.387846 33 H 5.731813 4.917577 6.823795 6.153521 7.008317 34 H 7.067734 6.470492 8.280252 7.775325 8.595836 35 H 6.224257 4.701989 7.166583 5.886456 7.024687 36 H 7.680912 6.375579 8.741087 7.614183 8.715069 37 H 6.504467 5.571651 7.605633 6.821284 7.746812 38 H 6.955624 5.255086 7.803166 6.327412 7.532572 39 H 8.826255 7.037784 9.711298 8.112394 9.396679 40 H 11.132493 10.224377 12.368134 11.554362 12.564770 41 H 11.230630 9.507890 12.165843 10.588770 11.876842 42 H 9.167991 8.470822 10.274734 9.656011 10.499820 43 H 2.913650 4.308253 4.247041 5.307072 5.284604 44 H 9.651676 8.132965 10.353620 8.948661 10.033873 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327254 3.265162 0.000000 34 H 9.959621 2.608897 1.777350 0.000000 35 H 8.271473 3.056879 4.254529 4.738787 0.000000 36 H 9.999298 2.498748 4.718844 4.533592 1.773682 37 H 9.061983 2.475383 4.855804 4.874966 1.772259 38 H 8.700226 4.038326 2.603660 3.470056 3.477684 39 H 10.548630 4.311491 4.531880 4.585636 3.549693 40 H 13.927010 4.477943 6.132910 4.635485 6.447298 41 H 13.026637 5.789065 6.596797 6.113124 5.568043 42 H 11.771199 4.910165 3.575971 2.545163 6.840901 43 H 6.623863 5.149577 4.681500 5.390059 5.915643 44 H 11.009788 6.969148 4.770588 5.190582 7.126345 45 H 4.580014 6.836080 5.939982 7.091136 6.682213 46 H 4.595034 5.574957 4.423285 5.960465 3.854303 47 H 2.673218 8.949859 7.714439 9.121574 8.182211 48 H 2.673265 8.047492 6.637721 8.294656 6.107546 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814119 0.000000 39 H 3.163253 4.707225 2.416150 0.000000 40 H 4.955243 6.143325 6.051627 4.946092 0.000000 41 H 4.522483 6.287175 4.770837 2.497657 4.292754 42 H 6.428768 7.184699 4.526895 5.369500 4.672722 43 H 6.811775 5.584838 6.680564 8.355615 9.334189 44 H 7.266021 8.341988 3.683771 4.666420 7.111654 45 H 7.984672 6.706353 7.484919 9.329384 11.167924 46 H 5.552173 4.970027 4.337030 6.019823 9.470229 47 H 9.723106 8.513954 8.835251 10.768346 13.269639 48 H 7.863782 7.240294 6.405975 8.085217 11.896542 41 42 43 44 45 41 H 0.000000 42 H 6.244324 0.000000 43 H 10.484363 7.601789 0.000000 44 H 5.792658 4.165204 9.321254 0.000000 45 H 11.664995 9.218194 2.253685 10.135973 0.000000 46 H 8.490681 7.913972 4.778571 7.369978 4.288527 47 H 13.215804 11.090554 4.696743 11.287985 2.452415 48 H 10.533771 10.054114 6.327480 8.902152 4.950853 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995796554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000838 -0.000002993 -0.000001673 2 9 0.000000431 -0.000002238 -0.000000207 3 9 -0.000000426 0.000001303 0.000000272 4 8 -0.000000338 0.000001437 0.000000798 5 7 0.000000375 -0.000000600 0.000002544 6 7 -0.000000273 -0.000000330 -0.000001470 7 7 -0.000000786 0.000000293 0.000004195 8 7 -0.000000227 -0.000000674 0.000005323 9 7 -0.000000355 0.000002194 -0.000000565 10 6 -0.000000218 -0.000000121 0.000000137 11 6 0.000000086 -0.000000231 -0.000001750 12 6 0.000000243 -0.000001394 0.000001398 13 6 0.000000019 0.000000331 0.000000676 14 6 -0.000000182 0.000001270 -0.000002312 15 6 0.000000274 -0.000000913 -0.000002108 16 6 0.000000544 -0.000000462 -0.000000711 17 6 -0.000000219 0.000001821 0.000000715 18 6 0.000000915 -0.000001015 -0.000001214 19 6 -0.000000365 -0.000000490 -0.000000368 20 6 -0.000000303 0.000002255 0.000000443 21 6 0.000000224 -0.000001781 0.000003646 22 6 0.000000302 -0.000002654 -0.000002305 23 6 -0.000000037 0.000000898 0.000000958 24 6 -0.000000098 -0.000000496 -0.000001477 25 6 0.000000274 0.000000137 0.000004541 26 6 0.000000009 -0.000001249 -0.000001824 27 6 -0.000000112 0.000000882 -0.000000437 28 6 0.000000331 -0.000000382 -0.000002002 29 6 -0.000000186 0.000001789 -0.000000818 30 6 -0.000000096 0.000000827 -0.000000594 31 6 -0.000000343 0.000001617 -0.000000959 32 1 0.000000253 -0.000001329 -0.000001866 33 1 0.000000233 -0.000001378 0.000001355 34 1 0.000000470 -0.000002200 0.000000998 35 1 -0.000000256 0.000001849 -0.000002362 36 1 -0.000000229 0.000001437 -0.000002628 37 1 0.000000099 0.000000590 -0.000003872 38 1 -0.000000442 0.000001391 0.000001690 39 1 -0.000000655 0.000002808 0.000000658 40 1 0.000000333 -0.000001339 -0.000000232 41 1 -0.000000602 0.000003347 0.000000870 42 1 0.000000468 -0.000002869 0.000003514 43 1 0.000000649 -0.000003567 -0.000002104 44 1 -0.000000508 0.000001265 0.000005923 45 1 0.000000552 -0.000002405 -0.000002082 46 1 -0.000000364 0.000001698 -0.000000723 47 1 0.000000219 -0.000001212 -0.000001779 48 1 -0.000000521 0.000002881 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000114 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= 6.09D-11 DEPred=-5.82D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.03197996D-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: 0.58155 0.41845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66205 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.695442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742084 2.564966 2 9 0 -3.544096 -1.096306 1.742070 3 9 0 -7.012064 -1.095462 -1.396301 4 8 0 -0.865231 0.259258 -1.277710 5 7 0 -2.115869 2.041384 0.698001 6 7 0 1.541442 -1.027593 0.241460 7 7 0 -1.825199 2.732963 -0.428565 8 7 0 -3.466571 3.760633 0.715328 9 7 0 8.631458 0.989085 -1.646312 10 6 0 -1.554563 -0.222013 -0.147393 11 6 0 -0.891109 -1.573627 0.259096 12 6 0 -1.418865 0.803653 1.001171 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807397 -2.533728 -0.931430 15 6 0 0.474803 -1.398866 0.874067 16 6 0 -3.958747 -0.882446 0.470411 17 6 0 -3.520398 -0.262424 -1.771217 18 6 0 2.647328 -0.984038 1.066492 19 6 0 -5.295154 -1.103959 0.198070 20 6 0 -4.854916 -0.471517 -2.097406 21 6 0 -3.096830 2.668750 1.361309 22 6 0 2.403784 -1.338309 2.362195 23 6 0 -5.719128 -0.888645 -1.101624 24 6 0 3.943462 -0.568810 0.499214 25 6 0 -2.662889 3.751176 -0.373885 26 6 0 5.124095 -0.627945 1.248145 27 6 0 4.002211 -0.102743 -0.818181 28 6 0 6.330492 -0.227902 0.702073 29 6 0 5.204154 0.298938 -1.375129 30 6 0 6.375553 0.238900 -0.615456 31 6 0 7.623703 0.653835 -1.186135 32 1 0 -1.536249 -2.013689 1.023196 33 1 0 -0.361592 1.030406 1.145497 34 1 0 -1.833009 0.414646 1.929553 35 1 0 -0.149580 -2.126552 -1.698737 36 1 0 -1.795152 -2.698597 -1.365863 37 1 0 -0.410393 -3.497920 -0.606845 38 1 0 -1.056853 1.213254 -1.356949 39 1 0 -2.821391 0.056154 -2.533926 40 1 0 -5.975930 -1.431720 0.973058 41 1 0 -5.224419 -0.316806 -3.103697 42 1 0 -3.499211 2.303518 2.295311 43 1 0 3.089960 -1.379088 3.194277 44 1 0 -2.689064 4.508818 -1.144054 45 1 0 5.108163 -0.995931 2.267393 46 1 0 3.089247 -0.058917 -1.398319 47 1 0 7.239667 -0.278104 1.289769 48 1 0 5.240058 0.660378 -2.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623211 4.258279 6.295465 0.000000 5 N 5.099215 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709152 3.123449 4.796141 7 N 5.967301 4.725417 6.518966 2.786001 1.353485 8 N 7.173824 4.964883 6.372688 4.795705 2.186438 9 N 9.345741 12.809141 15.783777 9.531821 11.050257 10 C 3.869025 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392052 3.842002 12 C 3.690742 2.945400 6.374825 2.407525 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912643 14 C 3.907784 4.086968 6.386126 2.814965 5.029791 15 C 1.746877 4.122684 7.829419 3.029061 4.310209 16 C 5.222998 1.354544 3.585071 3.732191 3.463637 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969032 4.402174 5.654821 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398976 4.104898 2.352475 4.138058 4.650952 21 C 5.973864 3.810600 6.091204 4.213088 1.340094 22 C 1.716314 5.985014 10.141176 5.146609 5.883802 23 C 7.483055 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608315 11.130763 5.192945 6.600615 25 C 7.102604 5.362077 6.591704 4.030132 2.090827 26 C 4.703768 8.694875 12.429723 6.560418 7.735958 27 C 4.972217 8.030492 11.074022 4.902469 6.657852 28 C 6.076777 9.967106 13.534387 7.478990 8.745896 29 C 6.288667 9.391246 12.295559 6.070296 7.804916 30 C 6.760814 10.283002 13.476592 7.271035 8.779429 31 C 8.190624 11.677205 14.741434 8.498593 10.016712 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306480 3.873904 7.430265 2.592345 2.073600 34 H 3.422995 2.290403 6.337535 3.353696 2.059856 35 H 4.374088 4.941993 6.946099 2.526165 5.194452 36 H 4.778494 3.909654 5.457760 3.101844 5.179751 37 H 3.805948 4.594044 7.069448 3.843608 5.940973 38 H 5.231918 4.596125 6.387195 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333644 3.858012 40 H 6.916783 2.572489 2.607778 5.834776 5.199825 41 H 8.356738 5.187733 2.591753 4.761155 5.447665 42 H 5.871839 3.444836 6.125455 4.887057 2.129260 43 H 2.452045 6.797026 11.099763 6.190830 6.710565 44 H 8.040155 6.362249 7.082366 4.626336 3.132084 45 H 4.433533 8.668773 12.662246 7.058661 7.992178 46 H 4.901231 7.412115 10.154354 3.969090 5.991582 47 H 6.775763 10.824212 14.525662 8.518807 9.656928 48 H 7.110881 9.867803 12.417628 6.219866 8.098867 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670787 12.634125 0.000000 10 C 3.222641 2.980635 4.501280 10.366703 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562869 2.435465 3.608121 10.394832 1.545835 13 C 4.666822 3.413791 4.407092 11.812867 1.534896 14 C 3.026741 5.387656 7.028655 10.100161 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506865 4.293177 4.675511 12.903348 2.568648 17 C 5.500779 3.694423 4.729777 12.216770 2.550087 18 C 1.380419 6.004564 7.746933 6.860199 4.439604 19 C 6.837160 5.211068 5.222598 14.203278 3.858652 20 C 6.833221 4.715179 5.267833 13.572734 3.841501 21 C 6.035775 2.196547 1.321441 12.223739 3.607115 22 C 2.310345 6.499838 7.948109 7.763299 4.817952 23 C 7.385056 5.360199 5.476414 14.483158 4.324182 24 C 2.458987 6.711180 8.584833 5.385873 5.546769 25 C 6.394660 1.319648 1.353653 11.696601 4.131091 26 C 3.742797 7.899350 9.661420 4.826413 6.834967 27 C 2.834356 6.492437 8.547516 4.827817 5.598386 28 C 4.877158 8.749878 10.577855 3.505768 7.930683 29 C 4.217642 7.498817 9.567382 3.506602 6.889048 30 C 5.070201 8.573658 10.537598 2.591244 7.957278 31 C 6.469863 9.704558 11.673128 1.157465 9.278290 32 H 3.325009 4.972103 6.096205 10.932758 2.140262 33 H 2.945196 2.741991 4.156931 9.416520 2.159467 34 H 4.039385 3.306868 3.916439 11.073475 2.190108 35 H 2.798505 5.294896 7.175589 9.317541 2.829826 36 H 4.063078 5.511922 6.989038 11.063084 2.770563 37 H 3.260644 6.391976 7.985922 10.147353 3.500255 38 H 3.785161 1.939528 4.073108 9.695223 1.941838 39 H 5.283141 3.548275 4.969615 11.525014 2.716205 40 H 7.563692 6.044642 5.772680 15.036528 4.718822 41 H 7.581040 5.292648 5.856662 13.993378 4.713445 42 H 6.381440 3.225870 2.149557 12.822529 4.015814 43 H 3.352698 7.361571 8.691951 7.729666 5.837566 44 H 7.104130 2.100440 2.149791 11.865707 4.966003 45 H 4.102061 8.321319 9.927732 5.627698 7.128960 46 H 2.454161 5.734701 7.876243 5.645876 4.812108 47 H 5.842127 9.705204 11.457089 3.487609 8.911064 48 H 4.846326 7.621386 9.751887 3.488860 7.211321 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823989 4.481740 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676960 4.442299 5.911484 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689843 6.172158 21 C 4.906918 2.534533 3.630145 6.128943 5.435022 22 C 3.915957 4.588358 6.198478 4.752754 2.437039 23 C 5.062659 5.077192 2.789307 5.182698 6.521384 24 C 4.943722 5.557892 7.046797 5.336507 3.586237 25 C 5.647423 3.482279 4.228029 6.576757 6.158362 26 C 6.168890 6.702297 8.340929 6.600390 4.727596 27 C 5.221935 5.789617 7.053474 5.390255 4.121437 28 C 7.359262 7.823432 9.441745 7.676889 5.974097 29 C 6.582509 7.054496 8.321383 6.660301 5.505286 30 C 7.540191 7.980312 9.436510 7.705977 6.302365 31 C 8.919210 9.304557 10.739035 9.017144 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547714 1.089622 2.745669 36 H 2.173326 4.243843 2.708311 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779309 3.761193 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136661 5.075877 3.422148 5.617404 6.451576 41 H 5.627215 5.708557 3.420823 5.398478 7.033818 42 H 5.097118 2.872670 3.943425 6.407548 5.614300 43 H 4.949954 5.468415 7.200702 5.791722 3.496113 44 H 6.495968 4.465831 5.024070 7.292690 6.998828 45 H 6.352815 6.887954 8.610022 6.898633 4.855073 46 H 4.569968 5.179252 6.204788 4.639667 3.714097 47 H 8.297601 8.730616 10.426660 8.647358 6.869665 48 H 7.045084 7.476945 8.566691 6.994278 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827456 0.000000 19 C 1.381746 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310906 6.813599 4.518749 4.991478 22 C 6.653454 7.303325 1.365162 8.000750 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908482 7.807556 1.474511 9.259001 9.174059 25 C 4.884929 4.335533 7.259155 5.552323 5.060301 26 C 9.119630 9.163918 2.508819 10.482843 10.526055 27 C 8.102176 7.584420 2.482817 9.406179 8.956624 28 C 10.312639 10.156692 3.777598 11.669497 11.532987 29 C 9.421275 8.751560 3.760971 10.708807 10.114355 30 C 10.451520 9.975818 4.268980 11.775844 11.350079 31 C 11.800739 11.197001 5.702742 13.111168 12.562355 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621853 5.458312 5.741268 34 H 2.886227 4.123277 4.772275 4.158203 5.112104 35 H 4.556616 3.852614 4.095671 5.578575 5.003825 36 H 3.369191 3.012595 5.347119 4.151960 3.854504 37 H 4.537840 4.636413 4.297594 5.499075 5.579845 38 H 4.018979 2.901431 4.941873 5.074521 4.220429 39 H 3.346728 1.082510 6.629622 3.863828 2.145743 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700243 4.808447 7.077991 4.385742 5.369797 43 H 7.573002 8.342655 2.208949 8.908596 9.588881 44 H 5.769256 4.883564 7.970888 6.332162 5.513940 45 H 9.243964 9.555128 2.738251 10.607676 10.889877 46 H 7.337885 6.623282 2.669538 8.598764 7.985529 47 H 11.244600 11.186996 4.651642 12.609345 12.561421 48 H 9.757891 8.831076 4.627893 10.992471 10.162629 21 22 23 24 25 21 C 0.000000 22 C 6.878594 0.000000 23 C 5.059402 8.842054 0.000000 24 C 7.796840 2.536421 9.799521 0.000000 25 C 2.090657 7.685061 5.603404 7.941565 0.000000 26 C 8.858025 3.024205 11.097966 1.399388 9.079911 27 C 7.926395 3.767809 9.757172 1.398642 7.711916 28 C 9.884311 4.405457 12.201772 2.419770 9.893010 29 C 9.055962 4.948761 10.991052 2.419813 8.649323 30 C 9.976864 5.208545 12.156851 2.794629 9.699890 31 C 11.201750 6.618673 13.431959 4.228409 10.773451 32 H 4.947219 4.215794 4.824630 5.691175 6.037783 33 H 3.195665 3.839071 6.118456 4.637743 3.873897 34 H 2.645965 4.605480 5.097894 6.031639 4.138473 35 H 6.406644 4.861292 5.736620 4.900055 6.528372 36 H 6.159566 5.777530 4.329358 6.398921 6.583051 37 H 7.008452 4.625874 5.935973 5.362751 7.594564 38 H 3.697148 5.684937 5.120545 5.623543 3.160192 39 H 4.698339 7.295134 3.367642 7.440010 4.283000 40 H 5.025317 8.494589 2.159903 9.968123 6.297055 41 H 5.777237 9.439752 2.140102 9.853654 5.528272 42 H 1.080585 6.936333 5.163052 8.177384 3.149564 43 H 7.617161 1.079287 9.813018 2.940813 8.493919 44 H 3.135119 8.509981 6.189967 8.513110 1.080679 45 H 9.031766 2.727614 11.339842 2.159958 9.481594 46 H 7.302278 4.030901 8.852340 2.142500 6.975194 47 H 10.748592 5.065560 13.191735 3.402125 10.819586 48 H 9.362533 5.889196 11.143583 3.402376 8.723522 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731790 4.917605 6.823779 6.153546 7.008321 34 H 7.067715 6.470512 8.280237 7.775344 8.595839 35 H 6.224273 4.701973 7.166596 5.886441 7.024687 36 H 7.680925 6.375565 8.741097 7.614170 8.715068 37 H 6.504483 5.571621 7.605644 6.821256 7.746803 38 H 6.955619 5.255116 7.803164 6.327441 7.532584 39 H 8.826255 7.037796 9.711299 8.112405 9.396685 40 H 11.132487 10.224384 12.368130 11.554369 12.564772 41 H 11.230630 9.507897 12.165844 10.588778 11.876847 42 H 9.167956 8.470848 10.274705 9.656036 10.499818 43 H 2.913649 4.308257 4.247041 5.307076 5.284607 44 H 9.651652 8.133010 10.353603 8.948707 10.033887 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327259 3.265164 0.000000 34 H 9.959625 2.608901 1.777350 0.000000 35 H 8.271472 3.056879 4.254527 4.738788 0.000000 36 H 9.999296 2.498746 4.718844 4.533595 1.773682 37 H 9.061973 2.475384 4.855803 4.874969 1.772259 38 H 8.700240 4.038326 2.603662 3.470056 3.477681 39 H 10.548637 4.311491 4.531880 4.585637 3.549692 40 H 13.927013 4.477942 6.132911 4.635488 6.447296 41 H 13.026643 5.789064 6.596796 6.113125 5.568041 42 H 11.771199 4.910170 3.575967 2.545161 6.840903 43 H 6.623867 5.149575 4.681492 5.390049 5.915649 44 H 11.009806 6.969150 4.770589 5.190582 7.126344 45 H 4.580014 6.836086 5.939942 7.091102 6.682242 46 H 4.595034 5.574952 4.423337 5.960503 3.854266 47 H 2.673218 8.949862 7.714411 9.121550 8.182231 48 H 2.673265 8.047487 6.637759 8.294686 6.107519 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814118 0.000000 39 H 3.163257 4.707227 2.416144 0.000000 40 H 4.955244 6.143328 6.051623 4.946092 0.000000 41 H 4.522485 6.287177 4.770830 2.497655 4.292754 42 H 6.428777 7.184705 4.526896 5.369508 4.672739 43 H 6.811776 5.584841 6.680565 8.355614 9.334182 44 H 7.266024 8.341989 3.683772 4.666420 7.111655 45 H 7.984696 6.706389 7.484903 9.329382 11.167916 46 H 5.552145 4.969975 4.337081 6.019840 9.470240 47 H 9.723122 8.513975 8.835242 10.768345 13.269632 48 H 7.863760 7.240252 6.406016 8.085232 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244336 0.000000 43 H 10.484360 7.601769 0.000000 44 H 5.792656 4.165204 9.321248 0.000000 45 H 11.664993 9.218136 2.253678 10.135925 0.000000 46 H 8.490692 7.914024 4.778576 7.370056 4.288527 47 H 13.215804 11.090508 4.696742 11.287950 2.452414 48 H 10.533781 10.054158 6.327486 8.902226 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993343143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2429 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3390 2502. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000671 -0.000002898 -0.000001896 2 9 0.000000431 -0.000002177 -0.000000345 3 9 -0.000000332 0.000001302 0.000000325 4 8 -0.000000268 0.000001433 0.000000630 5 7 0.000000203 -0.000000891 0.000002812 6 7 -0.000000015 -0.000000217 -0.000001386 7 7 -0.000000340 0.000000386 0.000003769 8 7 -0.000000012 -0.000000925 0.000005145 9 7 -0.000000479 0.000002161 -0.000000568 10 6 -0.000000097 0.000000022 0.000000183 11 6 0.000000094 -0.000000325 -0.000001564 12 6 0.000000209 -0.000001306 0.000001365 13 6 -0.000000089 0.000000375 0.000000405 14 6 -0.000000137 0.000001095 -0.000002521 15 6 0.000000294 -0.000001027 -0.000001803 16 6 0.000000257 -0.000000630 -0.000000280 17 6 -0.000000327 0.000001851 0.000000607 18 6 0.000000457 -0.000001117 -0.000001475 19 6 -0.000000023 -0.000000459 -0.000000112 20 6 -0.000000391 0.000002213 0.000000553 21 6 0.000000157 -0.000001654 0.000003775 22 6 0.000000492 -0.000002664 -0.000002116 23 6 -0.000000130 0.000000990 0.000000524 24 6 0.000000061 -0.000000462 -0.000001431 25 6 -0.000000156 0.000000315 0.000004884 26 6 0.000000172 -0.000001257 -0.000001765 27 6 -0.000000170 0.000000999 -0.000000714 28 6 0.000000195 -0.000000593 -0.000001513 29 6 -0.000000450 0.000001770 -0.000000813 30 6 -0.000000209 0.000000858 -0.000000810 31 6 0.000000033 0.000001728 -0.000001006 32 1 0.000000281 -0.000001269 -0.000001874 33 1 0.000000217 -0.000001355 0.000001351 34 1 0.000000423 -0.000002265 0.000000981 35 1 -0.000000270 0.000001895 -0.000002328 36 1 -0.000000207 0.000001459 -0.000002611 37 1 0.000000033 0.000000636 -0.000003832 38 1 -0.000000371 0.000001456 0.000001702 39 1 -0.000000584 0.000002776 0.000000734 40 1 0.000000286 -0.000001354 -0.000000238 41 1 -0.000000640 0.000003333 0.000000866 42 1 0.000000434 -0.000002820 0.000003499 43 1 0.000000711 -0.000003566 -0.000002129 44 1 -0.000000439 0.000001189 0.000005874 45 1 0.000000547 -0.000002437 -0.000002145 46 1 -0.000000300 0.000001723 -0.000000648 47 1 0.000000295 -0.000001241 -0.000001796 48 1 -0.000000518 0.000002944 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000042 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.41D-11 DEPred=-2.70D-11 R= 5.23D-01 Trust test= 5.23D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.35880821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 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0.00000 0.00000 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000016 0.000004 NO Predicted change in Energy=-3.978736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742081 2.564970 2 9 0 -3.544096 -1.096299 1.742073 3 9 0 -7.012063 -1.095464 -1.396299 4 8 0 -0.865230 0.259254 -1.277711 5 7 0 -2.115868 2.041386 0.697995 6 7 0 1.541442 -1.027592 0.241463 7 7 0 -1.825196 2.732963 -0.428571 8 7 0 -3.466573 3.760631 0.715314 9 7 0 8.631456 0.989090 -1.646312 10 6 0 -1.554563 -0.222014 -0.147393 11 6 0 -0.891109 -1.573627 0.259101 12 6 0 -1.418864 0.803655 1.001169 13 6 0 -3.034123 -0.459191 -0.479889 14 6 0 -0.807398 -2.533732 -0.931422 15 6 0 0.474803 -1.398864 0.874071 16 6 0 -3.958746 -0.882443 0.470413 17 6 0 -3.520397 -0.262429 -1.771217 18 6 0 2.647328 -0.984037 1.066493 19 6 0 -5.295154 -1.103957 0.198072 20 6 0 -4.854915 -0.471523 -2.097405 21 6 0 -3.096833 2.668751 1.361299 22 6 0 2.403785 -1.338308 2.362197 23 6 0 -5.719127 -0.888647 -1.101622 24 6 0 3.943462 -0.568810 0.499215 25 6 0 -2.662888 3.751174 -0.373896 26 6 0 5.124099 -0.627972 1.248135 27 6 0 4.002205 -0.102714 -0.818170 28 6 0 6.330497 -0.227928 0.702064 29 6 0 5.204147 0.298969 -1.375118 30 6 0 6.375552 0.238903 -0.615455 31 6 0 7.623701 0.653840 -1.186134 32 1 0 -1.536250 -2.013686 1.023202 33 1 0 -0.361591 1.030409 1.145494 34 1 0 -1.833008 0.414651 1.929552 35 1 0 -0.149580 -2.126558 -1.698730 36 1 0 -1.795152 -2.698602 -1.365855 37 1 0 -0.410394 -3.497923 -0.606834 38 1 0 -1.056850 1.213251 -1.356952 39 1 0 -2.821389 0.056146 -2.533927 40 1 0 -5.975930 -1.431714 0.973061 41 1 0 -5.224417 -0.316815 -3.103698 42 1 0 -3.499216 2.303520 2.295301 43 1 0 3.089962 -1.379085 3.194278 44 1 0 -2.689062 4.508814 -1.144067 45 1 0 5.108172 -0.995984 2.267375 46 1 0 3.089237 -0.058867 -1.398300 47 1 0 7.239675 -0.278153 1.289751 48 1 0 5.240047 0.660431 -2.396298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623212 4.258279 6.295466 0.000000 5 N 5.099218 3.602083 6.180503 2.939983 0.000000 6 N 2.557090 5.302758 8.709151 3.123448 4.796140 7 N 5.967303 4.725416 6.518967 2.786002 1.353485 8 N 7.173828 4.964879 6.372682 4.795704 2.186438 9 N 9.345741 12.809139 15.783775 9.531818 11.050252 10 C 3.869026 2.879705 5.666304 1.408694 2.480468 11 C 2.834101 3.076586 6.358857 2.392052 3.842001 12 C 3.690745 2.945400 6.374825 2.407525 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912642 14 C 3.907783 4.086968 6.386126 2.814966 5.029791 15 C 1.746877 4.122684 7.829419 3.029061 4.310209 16 C 5.222999 1.354544 3.585071 3.732192 3.463635 17 C 6.261885 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969032 4.402173 5.654822 19 C 6.521447 2.334567 2.343047 4.864207 4.500107 20 C 7.398977 4.104898 2.352475 4.138058 4.650951 21 C 5.973868 3.810595 6.091198 4.213087 1.340094 22 C 1.716314 5.985016 10.141177 5.146610 5.883805 23 C 7.483057 3.586152 1.342122 4.990892 4.980681 24 C 3.981809 7.608315 11.130762 5.192944 6.600615 25 C 7.102607 5.362075 6.591702 4.030131 2.090827 26 C 4.703768 8.694879 12.429724 6.560422 7.735972 27 C 4.972216 8.030487 11.074019 4.902461 6.657833 28 C 6.076776 9.967109 13.534388 7.478993 8.745907 29 C 6.288666 9.391241 12.295556 6.070288 7.804899 30 C 6.760814 10.283001 13.476590 7.271032 8.779425 31 C 8.190624 11.677204 14.741433 8.498590 10.016708 32 H 2.769236 2.321599 6.056538 3.303139 4.109176 33 H 3.306483 3.873904 7.430264 2.592345 2.073600 34 H 3.422998 2.290402 6.337535 3.353696 2.059856 35 H 4.374087 4.941993 6.946099 2.526165 5.194452 36 H 4.778493 3.909654 5.457760 3.101844 5.179750 37 H 3.805946 4.594044 7.069448 3.843609 5.940973 38 H 5.231919 4.596125 6.387196 0.976271 2.455633 39 H 6.478657 4.487161 4.492455 2.333644 3.858012 40 H 6.916784 2.572489 2.607778 5.834776 5.199823 41 H 8.356739 5.187733 2.591753 4.761156 5.447665 42 H 5.871844 3.444829 6.125447 4.887056 2.129260 43 H 2.452045 6.797028 11.099764 6.190831 6.710568 44 H 8.040157 6.362247 7.082365 4.626336 3.132084 45 H 4.433533 8.668780 12.662247 7.058667 7.992204 46 H 4.901230 7.412106 10.154349 3.969074 5.991547 47 H 6.775763 10.824217 14.525664 8.518812 9.656947 48 H 7.110881 9.867796 12.417624 6.219854 8.098838 6 7 8 9 10 6 N 0.000000 7 N 5.091657 0.000000 8 N 6.944914 2.249154 0.000000 9 N 7.609139 10.670780 12.634121 0.000000 10 C 3.222640 2.980636 4.501279 10.366701 0.000000 11 C 2.493144 4.460059 5.940998 10.043772 1.559572 12 C 3.562868 2.435465 3.608121 10.394828 1.545835 13 C 4.666821 3.413792 4.407088 11.812865 1.534896 14 C 3.026741 5.387657 7.028653 10.100163 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506864 4.293177 4.675506 12.903346 2.568648 17 C 5.500778 3.694425 4.729773 12.216768 2.550087 18 C 1.380419 6.004563 7.746935 6.860199 4.439604 19 C 6.837160 5.211069 5.222592 14.203276 3.858652 20 C 6.833220 4.715181 5.267828 13.572733 3.841501 21 C 6.035775 2.196547 1.321441 12.223737 3.607114 22 C 2.310345 6.499840 7.948114 7.763298 4.817953 23 C 7.385055 5.360201 5.476408 14.483156 4.324182 24 C 2.458987 6.711177 8.584834 5.385873 5.546768 25 C 6.394659 1.319648 1.353653 11.696596 4.131090 26 C 3.742796 7.899363 9.661439 4.826413 6.834971 27 C 2.834357 6.492416 8.547495 4.827817 5.598379 28 C 4.877157 8.749888 10.577871 3.505768 7.930685 29 C 4.217643 7.498796 9.567362 3.506602 6.889041 30 C 5.070201 8.573653 10.537596 2.591245 7.957276 31 C 6.469863 9.704552 11.673125 1.157465 9.278288 32 H 3.325009 4.972104 6.096203 10.932758 2.140262 33 H 2.945195 2.741990 4.156932 9.416516 2.159467 34 H 4.039383 3.306868 3.916439 11.073472 2.190108 35 H 2.798505 5.294897 7.175587 9.317543 2.829826 36 H 4.063078 5.511923 6.989034 11.063086 2.770563 37 H 3.260645 6.391977 7.985919 10.147357 3.500255 38 H 3.785158 1.939529 4.073107 9.695217 1.941838 39 H 5.283140 3.548277 4.969612 11.525012 2.716205 40 H 7.563692 6.044642 5.772674 15.036527 4.718823 41 H 7.581039 5.292650 5.856657 13.993376 4.713445 42 H 6.381440 3.225870 2.149557 12.822528 4.015812 43 H 3.352698 7.361573 8.691956 7.729665 5.837567 44 H 7.104129 2.100440 2.149791 11.865700 4.966002 45 H 4.102058 8.321344 9.927766 5.627699 7.128966 46 H 2.454164 5.734661 7.876203 5.645876 4.812095 47 H 5.842126 9.705222 11.457116 3.487610 8.911069 48 H 4.846327 7.621352 9.751852 3.488860 7.211311 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094452 1.391814 3.823989 4.481740 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676960 4.442300 5.911484 4.281162 2.220129 19 C 4.429438 4.394266 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172158 21 C 4.906916 2.534533 3.630141 6.128941 5.435023 22 C 3.915957 4.588360 6.198479 4.752753 2.437039 23 C 5.062659 5.077192 2.789307 5.182698 6.521385 24 C 4.943722 5.557891 7.046797 5.336507 3.586237 25 C 5.647423 3.482279 4.228028 6.576756 6.158362 26 C 6.168889 6.702307 8.340932 6.600382 4.727595 27 C 5.221937 5.789602 7.053469 5.390265 4.121438 28 C 7.359260 7.823440 9.441747 7.676884 5.974096 29 C 6.582510 7.054483 8.321378 6.660310 5.505287 30 C 7.540191 7.980309 9.436508 7.705978 6.302365 31 C 8.919210 9.304554 10.739033 9.017146 7.717823 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830492 4.234384 3.119114 35 H 2.165341 4.181709 3.547714 1.089622 2.745669 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164220 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734210 3.779309 3.761192 39 H 3.766051 3.875919 2.128356 3.651253 4.959474 40 H 5.136661 5.075877 3.422148 5.617404 6.451577 41 H 5.627215 5.708557 3.420823 5.398478 7.033818 42 H 5.097116 2.872670 3.943420 6.407545 5.614301 43 H 4.949954 5.468418 7.200703 5.791721 3.496114 44 H 6.495968 4.465831 5.024069 7.292690 6.998828 45 H 6.352811 6.887973 8.610027 6.898618 4.855071 46 H 4.569971 5.179225 6.204778 4.639687 3.714098 47 H 8.297599 8.730629 10.426664 8.647348 6.869664 48 H 7.045086 7.476924 8.566683 6.994293 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827455 0.000000 19 C 1.381746 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761324 4.310903 6.813601 4.518743 4.991474 22 C 6.653455 7.303325 1.365162 8.000752 8.563183 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908482 7.807555 1.474511 9.259000 9.174058 25 C 4.884927 4.335532 7.259156 5.552321 5.060300 26 C 9.119632 9.163920 2.508819 10.482845 10.526056 27 C 8.102171 7.584415 2.482817 9.406175 8.956620 28 C 10.312641 10.156693 3.777597 11.669498 11.532987 29 C 9.421270 8.751556 3.760970 10.708803 10.114351 30 C 10.451519 9.975816 4.268980 11.775843 11.350078 31 C 11.800738 11.196999 5.702742 13.111167 12.562353 32 H 2.730161 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621854 5.458312 5.741268 34 H 2.886227 4.123277 4.772275 4.158202 5.112104 35 H 4.556616 3.852614 4.095670 5.578575 5.003824 36 H 3.369191 3.012594 5.347119 4.151960 3.854503 37 H 4.537840 4.636412 4.297593 5.499075 5.579844 38 H 4.018979 2.901432 4.941871 5.074522 4.220430 39 H 3.346728 1.082510 6.629621 3.863828 2.145743 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700236 4.808442 7.077994 4.385734 5.369790 43 H 7.573004 8.342656 2.208949 8.908598 9.588882 44 H 5.769255 4.883563 7.970888 6.332160 5.513939 45 H 9.243969 9.555131 2.738250 10.607679 10.889879 46 H 7.337876 6.623274 2.669538 8.598757 7.985523 47 H 11.244604 11.186998 4.651642 12.609348 12.561423 48 H 9.757884 8.831069 4.627893 10.992465 10.162624 21 22 23 24 25 21 C 0.000000 22 C 6.878599 0.000000 23 C 5.059396 8.842055 0.000000 24 C 7.796842 2.536421 9.799520 0.000000 25 C 2.090657 7.685064 5.603402 7.941564 0.000000 26 C 8.858043 3.024205 11.097967 1.399388 9.079928 27 C 7.926377 3.767808 9.757168 1.398642 7.711894 28 C 9.884325 4.405457 12.201773 2.419770 9.893023 29 C 9.055944 4.948760 10.991049 2.419813 8.649301 30 C 9.976863 5.208544 12.156849 2.794629 9.699886 31 C 11.201747 6.618673 13.431957 4.228409 10.773446 32 H 4.947216 4.215794 4.824630 5.691174 6.037782 33 H 3.195667 3.839074 6.118456 4.637743 3.873897 34 H 2.645965 4.605482 5.097894 6.031638 4.138473 35 H 6.406642 4.861291 5.736620 4.900054 6.528371 36 H 6.159563 5.777529 4.329357 6.398920 6.583050 37 H 7.008450 4.625872 5.935973 5.362752 7.594563 38 H 3.697147 5.684937 5.120546 5.623541 3.160192 39 H 4.698336 7.295134 3.367642 7.440008 4.283000 40 H 5.025311 8.494590 2.159903 9.968123 6.297053 41 H 5.777232 9.439753 2.140102 9.853653 5.528271 42 H 1.080585 6.936339 5.163044 8.177386 3.149564 43 H 7.617166 1.079287 9.813019 2.940812 8.493922 44 H 3.135119 8.509984 6.189966 8.513108 1.080679 45 H 9.031797 2.727615 11.339844 2.159958 9.481624 46 H 7.302243 4.030900 8.852334 2.142500 6.975153 47 H 10.748617 5.065560 13.191737 3.402125 10.819610 48 H 9.362503 5.889195 11.143578 3.402376 8.723485 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141413 8.073275 7.518861 8.387846 33 H 5.731803 4.917587 6.823788 6.153530 7.008318 34 H 7.067725 6.470499 8.280244 7.775332 8.595836 35 H 6.224265 4.701984 7.166589 5.886451 7.024688 36 H 7.680917 6.375574 8.741092 7.614178 8.715069 37 H 6.504471 5.571637 7.605635 6.821270 7.746806 38 H 6.955625 5.255101 7.803168 6.327426 7.532580 39 H 8.826256 7.037791 9.711300 8.112400 9.396683 40 H 11.132490 10.224380 12.368132 11.554365 12.564770 41 H 11.230631 9.507893 12.165844 10.588774 11.876845 42 H 9.167975 8.470831 10.274720 9.656020 10.499818 43 H 2.913650 4.308254 4.247041 5.307074 5.284605 44 H 9.651668 8.132986 10.353616 8.948683 10.033882 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145094 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327256 3.265164 0.000000 34 H 9.959622 2.608900 1.777350 0.000000 35 H 8.271474 3.056879 4.254527 4.738787 0.000000 36 H 9.999298 2.498746 4.718844 4.533595 1.773682 37 H 9.061976 2.475384 4.855803 4.874968 1.772259 38 H 8.700235 4.038326 2.603661 3.470056 3.477682 39 H 10.548635 4.311491 4.531880 4.585637 3.549692 40 H 13.927011 4.477943 6.132910 4.635488 6.447296 41 H 13.026641 5.789064 6.596796 6.113125 5.568040 42 H 11.771199 4.910167 3.575969 2.545161 6.840901 43 H 6.623865 5.149575 4.681495 5.390051 5.915648 44 H 11.009800 6.969150 4.770589 5.190582 7.126344 45 H 4.580015 6.836082 5.939966 7.091121 6.682226 46 H 4.595034 5.574955 4.423305 5.960479 3.854289 47 H 2.673218 8.949860 7.714428 9.121563 8.182220 48 H 2.673265 8.047490 6.637735 8.294667 6.107536 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814118 0.000000 39 H 3.163256 4.707227 2.416146 0.000000 40 H 4.955244 6.143328 6.051624 4.946092 0.000000 41 H 4.522485 6.287177 4.770832 2.497655 4.292754 42 H 6.428772 7.184702 4.526896 5.369504 4.672730 43 H 6.811775 5.584839 6.680565 8.355615 9.334184 44 H 7.266024 8.341989 3.683772 4.666420 7.111653 45 H 7.984682 6.706366 7.484915 9.329384 11.167920 46 H 5.552162 4.970004 4.337053 6.019832 9.470233 47 H 9.723113 8.513960 8.835250 10.768347 13.269636 48 H 7.863774 7.240275 6.405995 8.085225 11.896546 41 42 43 44 45 41 H 0.000000 42 H 6.244330 0.000000 43 H 10.484361 7.601776 0.000000 44 H 5.792656 4.165204 9.321251 0.000000 45 H 11.664994 9.218168 2.253683 10.135956 0.000000 46 H 8.490687 7.913992 4.778573 7.370012 4.288527 47 H 13.215805 11.090534 4.696743 11.287974 2.452414 48 H 10.533776 10.054131 6.327483 8.902186 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994975531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1277 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 -0.000002956 -0.000001867 2 9 0.000000446 -0.000002201 -0.000000239 3 9 -0.000000313 0.000001308 0.000000323 4 8 -0.000000322 0.000001414 0.000000708 5 7 0.000000161 -0.000000643 0.000002683 6 7 -0.000000098 -0.000000245 -0.000001469 7 7 -0.000000498 0.000000358 0.000003884 8 7 -0.000000161 -0.000000830 0.000005346 9 7 -0.000000321 0.000002210 -0.000000625 10 6 -0.000000148 -0.000000032 0.000000146 11 6 0.000000078 -0.000000286 -0.000001655 12 6 0.000000207 -0.000001326 0.000001367 13 6 0.000000036 0.000000392 0.000000420 14 6 -0.000000136 0.000001133 -0.000002492 15 6 0.000000241 -0.000000978 -0.000001837 16 6 0.000000328 -0.000000585 -0.000000410 17 6 -0.000000285 0.000001848 0.000000649 18 6 0.000000607 -0.000001102 -0.000001413 19 6 -0.000000174 -0.000000479 -0.000000186 20 6 -0.000000382 0.000002219 0.000000529 21 6 0.000000218 -0.000001800 0.000003792 22 6 0.000000428 -0.000002655 -0.000002075 23 6 -0.000000153 0.000000962 0.000000616 24 6 0.000000048 -0.000000476 -0.000001409 25 6 0.000000152 0.000000120 0.000004678 26 6 0.000000145 -0.000001261 -0.000001768 27 6 -0.000000128 0.000000991 -0.000000691 28 6 0.000000259 -0.000000441 -0.000001869 29 6 -0.000000096 0.000001770 -0.000000689 30 6 -0.000000100 0.000000899 -0.000000859 31 6 -0.000000523 0.000001546 -0.000000776 32 1 0.000000273 -0.000001288 -0.000001858 33 1 0.000000226 -0.000001358 0.000001358 34 1 0.000000433 -0.000002259 0.000000999 35 1 -0.000000278 0.000001879 -0.000002322 36 1 -0.000000198 0.000001460 -0.000002607 37 1 0.000000044 0.000000627 -0.000003839 38 1 -0.000000381 0.000001459 0.000001695 39 1 -0.000000604 0.000002785 0.000000719 40 1 0.000000304 -0.000001353 -0.000000239 41 1 -0.000000633 0.000003339 0.000000867 42 1 0.000000441 -0.000002808 0.000003490 43 1 0.000000697 -0.000003562 -0.000002135 44 1 -0.000000471 0.000001249 0.000005862 45 1 0.000000538 -0.000002400 -0.000002106 46 1 -0.000000348 0.000001682 -0.000000693 47 1 0.000000250 -0.000001208 -0.000001767 48 1 -0.000000544 0.000002879 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000066 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.46D-11 DEPred=-3.98D-12 R= 6.17D+00 Trust test= 6.17D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.79058415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81382 0.00000 0.00000 -0.00001 -0.00001 -2.81383 D6 -0.73247 -0.00000 0.00000 -0.00001 -0.00001 -0.73248 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38825 D8 3.11539 0.00000 0.00000 0.00000 0.00000 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.103789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742084 2.564959 2 9 0 -3.544093 -1.096315 1.742067 3 9 0 -7.012066 -1.095460 -1.396300 4 8 0 -0.865234 0.259264 -1.277711 5 7 0 -2.115870 2.041383 0.698008 6 7 0 1.541443 -1.027593 0.241455 7 7 0 -1.825208 2.732963 -0.428558 8 7 0 -3.466567 3.760634 0.715350 9 7 0 8.631464 0.989073 -1.646309 10 6 0 -1.554565 -0.222012 -0.147395 11 6 0 -0.891109 -1.573627 0.259087 12 6 0 -1.418864 0.803650 1.001172 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807396 -2.533722 -0.931444 15 6 0 0.474803 -1.398867 0.874059 16 6 0 -3.958746 -0.882450 0.470408 17 6 0 -3.520401 -0.262418 -1.771217 18 6 0 2.647327 -0.984037 1.066489 19 6 0 -5.295154 -1.103963 0.198069 20 6 0 -4.854919 -0.471511 -2.097404 21 6 0 -3.096824 2.668749 1.361325 22 6 0 2.403780 -1.338309 2.362191 23 6 0 -5.719129 -0.888644 -1.101623 24 6 0 3.943462 -0.568811 0.499213 25 6 0 -2.662894 3.751178 -0.373870 26 6 0 5.124087 -0.627906 1.248159 27 6 0 4.002221 -0.102783 -0.818195 28 6 0 6.330486 -0.227866 0.702087 29 6 0 5.204164 0.298895 -1.375143 30 6 0 6.375556 0.238895 -0.615455 31 6 0 7.623708 0.653827 -1.186134 32 1 0 -1.536249 -2.013694 1.023185 33 1 0 -0.361591 1.030403 1.145496 34 1 0 -1.833005 0.414641 1.929555 35 1 0 -0.149581 -2.126541 -1.698750 36 1 0 -1.795150 -2.698593 -1.365876 37 1 0 -0.410388 -3.497914 -0.606864 38 1 0 -1.056861 1.213259 -1.356949 39 1 0 -2.821396 0.056164 -2.533926 40 1 0 -5.975928 -1.431727 0.973057 41 1 0 -5.224423 -0.316795 -3.103695 42 1 0 -3.499197 2.303515 2.295330 43 1 0 3.089954 -1.379089 3.194275 44 1 0 -2.689074 4.508822 -1.144037 45 1 0 5.108150 -0.995858 2.267420 46 1 0 3.089262 -0.058985 -1.398344 47 1 0 7.239655 -0.278038 1.289796 48 1 0 5.240076 0.660303 -2.396341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623209 4.258279 6.295465 0.000000 5 N 5.099208 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709154 3.123453 4.796143 7 N 5.967297 4.725416 6.518960 2.786000 1.353484 8 N 7.173814 4.964889 6.372698 4.795708 2.186438 9 N 9.345742 12.809142 15.783783 9.531829 11.050265 10 C 3.869021 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690735 2.945402 6.374826 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029061 4.310208 16 C 5.222991 1.354544 3.585072 3.732191 3.463638 17 C 6.261880 3.610971 3.609189 2.750565 3.657496 18 C 2.535244 6.229181 9.969033 4.402176 5.654819 19 C 6.521439 2.334567 2.343047 4.864206 4.500110 20 C 7.398971 4.104898 2.352476 4.138057 4.650952 21 C 5.973853 3.810607 6.091214 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146609 5.883795 23 C 7.483050 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608313 11.130765 5.192950 6.600616 25 C 7.102598 5.362079 6.591704 4.030133 2.090827 26 C 4.703768 8.694866 12.429722 6.560416 7.735938 27 C 4.972217 8.030498 11.074029 4.902484 6.657878 28 C 6.076777 9.967100 13.534388 7.478990 8.745881 29 C 6.288668 9.391252 12.295566 6.070310 7.804942 30 C 6.760815 10.283002 13.476596 7.271041 8.779434 31 C 8.190625 11.677205 14.741439 8.498600 10.016719 32 H 2.769236 2.321597 6.056537 3.303138 4.109179 33 H 3.306474 3.873906 7.430265 2.592343 2.073601 34 H 3.422985 2.290406 6.337537 3.353696 2.059856 35 H 4.374093 4.941993 6.946099 2.526163 5.194451 36 H 4.778496 3.909655 5.457762 3.101844 5.179753 37 H 3.805953 4.594046 7.069452 3.843606 5.940973 38 H 5.231918 4.596124 6.387190 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858012 40 H 6.916775 2.572489 2.607779 5.834775 5.199827 41 H 8.356735 5.187732 2.591753 4.761154 5.447665 42 H 5.871824 3.444846 6.125472 4.887059 2.129260 43 H 2.452043 6.797017 11.099758 6.190830 6.710557 44 H 8.040150 6.362249 7.082363 4.626338 3.132084 45 H 4.433534 8.668759 12.662243 7.058654 7.992142 46 H 4.901232 7.412127 10.154364 3.969115 5.991630 47 H 6.775763 10.824201 14.525661 8.518803 9.656902 48 H 7.110882 9.867814 12.417639 6.219885 8.098908 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944916 2.249154 0.000000 9 N 7.609139 10.670804 12.634134 0.000000 10 C 3.222643 2.980634 4.501284 10.366709 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562869 2.435466 3.608121 10.394837 1.545835 13 C 4.666823 3.413787 4.407098 11.812872 1.534895 14 C 3.026740 5.387653 7.028659 10.100158 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293173 4.675518 12.903351 2.568647 17 C 5.500782 3.694417 4.729784 12.216777 2.550087 18 C 1.380420 6.004567 7.746929 6.860199 4.439605 19 C 6.837161 5.211064 5.222607 14.203282 3.858652 20 C 6.833223 4.715172 5.267842 13.572742 3.841500 21 C 6.035775 2.196546 1.321441 12.223744 3.607118 22 C 2.310345 6.499836 7.948099 7.763300 4.817949 23 C 7.385057 5.360194 5.476424 14.483164 4.324182 24 C 2.458987 6.711186 8.584832 5.385873 5.546771 25 C 6.394664 1.319648 1.353654 11.696617 4.131092 26 C 3.742799 7.899337 9.661393 4.826413 6.834963 27 C 2.834353 6.492472 8.547546 4.827817 5.598397 28 C 4.877159 8.749869 10.577834 3.505767 7.930680 29 C 4.217640 7.498852 9.567412 3.506602 6.889058 30 C 5.070201 8.573671 10.537603 2.591244 7.957282 31 C 6.469863 9.704573 11.673135 1.157465 9.278295 32 H 3.325008 4.972103 6.096209 10.932758 2.140262 33 H 2.945195 2.741994 4.156930 9.416524 2.159467 34 H 4.039384 3.306868 3.916438 11.073477 2.190109 35 H 2.798507 5.294892 7.175591 9.317540 2.829825 36 H 4.063078 5.511920 6.989045 11.063083 2.770565 37 H 3.260640 6.391974 7.985925 10.147344 3.500255 38 H 3.785168 1.939527 4.073110 9.695237 1.941837 39 H 5.283146 3.548270 4.969622 11.525024 2.716206 40 H 7.563691 6.044638 5.772688 15.036531 4.718822 41 H 7.581042 5.292641 5.856671 13.993387 4.713444 42 H 6.381437 3.225869 2.149558 12.822527 4.015817 43 H 3.352698 7.361570 8.691938 7.729669 5.837563 44 H 7.104136 2.100440 2.149791 11.865727 4.966004 45 H 4.102065 8.321289 9.927684 5.627697 7.128950 46 H 2.454157 5.734760 7.876299 5.645876 4.812128 47 H 5.842129 9.705184 11.457052 3.487609 8.911058 48 H 4.846323 7.621438 9.751938 3.488861 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481738 17 C 3.571355 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442297 5.911484 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816901 20 C 4.741255 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534532 3.630152 6.128946 5.435021 22 C 3.915956 4.588351 6.198475 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521383 24 C 4.943723 5.557891 7.046799 5.336507 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168893 6.702281 8.340926 6.600401 4.727597 27 C 5.221934 5.789635 7.053483 5.390241 4.121436 28 C 7.359264 7.823420 9.441743 7.676898 5.974098 29 C 6.582507 7.054513 8.321392 6.660289 5.505285 30 C 7.540191 7.980314 9.436513 7.705975 6.302365 31 C 8.919210 9.304561 10.739039 9.017141 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234387 3.119112 35 H 2.165341 4.181707 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075878 3.422148 5.617405 6.451574 41 H 5.627214 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943434 6.407552 5.614296 43 H 4.949953 5.468408 7.200698 5.791724 3.496113 44 H 6.495969 4.465832 5.024070 7.292691 6.998830 45 H 6.352820 6.887926 8.610015 6.898654 4.855077 46 H 4.569964 5.179287 6.204803 4.639640 3.714094 47 H 8.297604 8.730595 10.426655 8.647371 6.869666 48 H 7.045081 7.476973 8.566704 6.994257 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761337 4.310914 6.813593 4.518759 4.991487 22 C 6.653449 7.303323 1.365162 8.000745 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807559 1.474510 9.259001 9.174061 25 C 4.884930 4.335533 7.259156 5.552324 5.060301 26 C 9.119624 9.163918 2.508819 10.482839 10.526055 27 C 8.102183 7.584429 2.482817 9.406186 8.956632 28 C 10.312635 10.156693 3.777598 11.669494 11.532988 29 C 9.421282 8.751570 3.760971 10.708814 10.114364 30 C 10.451522 9.975824 4.268980 11.775847 11.350085 31 C 11.800742 11.197007 5.702742 13.111172 12.562361 32 H 2.730159 3.848703 4.308639 3.954466 4.809364 33 H 4.129682 4.489619 3.621850 5.458313 5.741267 34 H 2.886230 4.123278 4.772270 4.158206 5.112106 35 H 4.556615 3.852613 4.095675 5.578575 5.003824 36 H 3.369193 3.012597 5.347121 4.151962 3.854506 37 H 4.537842 4.636414 4.297593 5.499078 5.579847 38 H 4.018976 2.901425 4.941879 5.074517 4.220423 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700256 4.808458 7.077980 4.385758 5.369811 43 H 7.572996 8.342653 2.208949 8.908590 9.588878 44 H 5.769256 4.883563 7.970891 6.332161 5.513938 45 H 9.243955 9.555125 2.738252 10.607668 10.889875 46 H 7.337898 6.623297 2.669538 8.598776 7.985542 47 H 11.244593 11.186994 4.651642 12.609340 12.561420 48 H 9.757902 8.831089 4.627893 10.992482 10.162642 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059412 8.842051 0.000000 24 C 7.796836 2.536422 9.799522 0.000000 25 C 2.090657 7.685056 5.603405 7.941569 0.000000 26 C 8.857998 3.024205 11.097964 1.399388 9.079891 27 C 7.926420 3.767810 9.757179 1.398642 7.711951 28 C 9.884288 4.405457 12.201772 2.419770 9.892996 29 C 9.055986 4.948763 10.991060 2.419813 8.649359 30 C 9.976865 5.208547 12.156855 2.794630 9.699901 31 C 11.201753 6.618675 13.431964 4.228409 10.773464 32 H 4.947223 4.215793 4.824628 5.691174 6.037785 33 H 3.195663 3.839065 6.118456 4.637741 3.873898 34 H 2.645964 4.605470 5.097896 6.031636 4.138473 35 H 6.406645 4.861297 5.736620 4.900058 6.528371 36 H 6.159573 5.777531 4.329360 6.398922 6.583054 37 H 7.008455 4.625876 5.935976 5.362748 7.594564 38 H 3.697150 5.684939 5.120540 5.623552 3.160193 39 H 4.698345 7.295134 3.367642 7.440016 4.283001 40 H 5.025326 8.494582 2.159903 9.968122 6.297056 41 H 5.777245 9.439750 2.140102 9.853658 5.528271 42 H 1.080585 6.936316 5.163067 8.177375 3.149565 43 H 7.617146 1.079287 9.813013 2.940814 8.493913 44 H 3.135119 8.509978 6.189965 8.513117 1.080679 45 H 9.031719 2.727613 11.339837 2.159959 9.481555 46 H 7.302327 4.030903 8.852352 2.142500 6.975256 47 H 10.748556 5.065559 13.191732 3.402125 10.819558 48 H 9.362575 5.889198 11.143595 3.402376 8.723579 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731770 4.917626 6.823763 6.153564 7.008322 34 H 7.067697 6.470527 8.280223 7.775357 8.595839 35 H 6.224288 4.701960 7.166607 5.886430 7.024687 36 H 7.680935 6.375554 8.741106 7.614159 8.715068 37 H 6.504496 5.571596 7.605653 6.821232 7.746796 38 H 6.955616 5.255143 7.803164 6.327466 7.532597 39 H 8.826258 7.037808 9.711303 8.112417 9.396694 40 H 11.132482 10.224389 12.368126 11.554374 12.564772 41 H 11.230632 9.507905 12.165846 10.588787 11.876853 42 H 9.167924 8.470866 10.274677 9.656054 10.499813 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651635 8.133050 10.353591 8.948749 10.033902 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327262 3.265166 0.000000 34 H 9.959626 2.608905 1.777350 0.000000 35 H 8.271471 3.056879 4.254524 4.738788 0.000000 36 H 9.999295 2.498745 4.718844 4.533599 1.773681 37 H 9.061964 2.475385 4.855801 4.874971 1.772259 38 H 8.700254 4.038326 2.603664 3.470057 3.477679 39 H 10.548646 4.311491 4.531879 4.585639 3.549692 40 H 13.927014 4.477940 6.132911 4.635490 6.447297 41 H 13.026650 5.789062 6.596795 6.113126 5.568040 42 H 11.771197 4.910175 3.575962 2.545159 6.840906 43 H 6.623870 5.149573 4.681486 5.390038 5.915654 44 H 11.009824 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836091 5.939908 7.091072 6.682266 46 H 4.595033 5.574947 4.423378 5.960533 3.854236 47 H 2.673218 8.949864 7.714387 9.121527 8.182248 48 H 2.673265 8.047483 6.637790 8.294709 6.107498 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163259 4.707229 2.416139 0.000000 40 H 4.955245 6.143331 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428786 7.184710 4.526898 5.369517 4.672755 43 H 6.811777 5.584843 6.680567 8.355615 9.334173 44 H 7.266026 8.341989 3.683773 4.666419 7.111654 45 H 7.984716 6.706418 7.484892 9.329382 11.167906 46 H 5.552122 4.969931 4.337125 6.019857 9.470250 47 H 9.723136 8.513992 8.835236 10.768346 13.269625 48 H 7.863742 7.240216 6.406052 8.085248 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244350 0.000000 43 H 10.484358 7.601749 0.000000 44 H 5.792654 4.165204 9.321245 0.000000 45 H 11.664993 9.218083 2.253673 10.135888 0.000000 46 H 8.490703 7.914065 4.778580 7.370122 4.288527 47 H 13.215805 11.090467 4.696741 11.287923 2.452413 48 H 10.533793 10.054194 6.327490 8.902290 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991867558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1635 1437. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000002894 -0.000002148 2 9 0.000000419 -0.000002124 -0.000000449 3 9 -0.000000218 0.000001311 0.000000386 4 8 -0.000000233 0.000001410 0.000000508 5 7 0.000000032 -0.000001021 0.000002966 6 7 0.000000207 -0.000000232 -0.000001385 7 7 -0.000000036 0.000000456 0.000003474 8 7 0.000000073 -0.000001053 0.000005086 9 7 -0.000000378 0.000002192 -0.000000668 10 6 0.000000015 0.000000156 0.000000205 11 6 0.000000115 -0.000000402 -0.000001423 12 6 0.000000165 -0.000001181 0.000001316 13 6 -0.000000153 0.000000421 0.000000111 14 6 -0.000000084 0.000000928 -0.000002719 15 6 0.000000260 -0.000001036 -0.000001467 16 6 0.000000013 -0.000000780 0.000000110 17 6 -0.000000429 0.000001881 0.000000518 18 6 0.000000050 -0.000001157 -0.000001675 19 6 0.000000249 -0.000000437 0.000000104 20 6 -0.000000456 0.000002177 0.000000660 21 6 0.000000170 -0.000001664 0.000003895 22 6 0.000000648 -0.000002650 -0.000001877 23 6 -0.000000252 0.000001053 0.000000128 24 6 0.000000184 -0.000000431 -0.000001385 25 6 -0.000000356 0.000000342 0.000005084 26 6 0.000000412 -0.000001247 -0.000001682 27 6 -0.000000192 0.000001121 -0.000001058 28 6 0.000000110 -0.000000649 -0.000001373 29 6 -0.000000369 0.000001724 -0.000000639 30 6 -0.000000105 0.000000959 -0.000001135 31 6 -0.000000313 0.000001612 -0.000000719 32 1 0.000000319 -0.000001225 -0.000001874 33 1 0.000000200 -0.000001341 0.000001353 34 1 0.000000383 -0.000002327 0.000000958 35 1 -0.000000291 0.000001938 -0.000002283 36 1 -0.000000182 0.000001482 -0.000002591 37 1 -0.000000028 0.000000674 -0.000003793 38 1 -0.000000313 0.000001515 0.000001727 39 1 -0.000000520 0.000002755 0.000000814 40 1 0.000000244 -0.000001372 -0.000000246 41 1 -0.000000678 0.000003324 0.000000864 42 1 0.000000391 -0.000002754 0.000003493 43 1 0.000000775 -0.000003563 -0.000002160 44 1 -0.000000395 0.000001150 0.000005830 45 1 0.000000519 -0.000002431 -0.000002161 46 1 -0.000000269 0.000001693 -0.000000598 47 1 0.000000300 -0.000001231 -0.000001784 48 1 -0.000000554 0.000002928 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -9.09D-12 DEPred=-2.10D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.73424823D-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= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 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 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.048209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742083 2.564962 2 9 0 -3.544093 -1.096310 1.742069 3 9 0 -7.012065 -1.095461 -1.396299 4 8 0 -0.865232 0.259262 -1.277711 5 7 0 -2.115869 2.041383 0.698004 6 7 0 1.541442 -1.027592 0.241457 7 7 0 -1.825204 2.732963 -0.428562 8 7 0 -3.466570 3.760633 0.715339 9 7 0 8.631462 0.989078 -1.646310 10 6 0 -1.554564 -0.222012 -0.147395 11 6 0 -0.891109 -1.573626 0.259091 12 6 0 -1.418864 0.803652 1.001171 13 6 0 -3.034124 -0.459189 -0.479891 14 6 0 -0.807396 -2.533725 -0.931438 15 6 0 0.474803 -1.398866 0.874062 16 6 0 -3.958746 -0.882448 0.470410 17 6 0 -3.520400 -0.262421 -1.771217 18 6 0 2.647327 -0.984037 1.066490 19 6 0 -5.295154 -1.103961 0.198070 20 6 0 -4.854918 -0.471514 -2.097404 21 6 0 -3.096827 2.668749 1.361318 22 6 0 2.403782 -1.338309 2.362193 23 6 0 -5.719129 -0.888644 -1.101622 24 6 0 3.943462 -0.568811 0.499214 25 6 0 -2.662893 3.751176 -0.373877 26 6 0 5.124091 -0.627925 1.248152 27 6 0 4.002216 -0.102764 -0.818188 28 6 0 6.330489 -0.227884 0.702081 29 6 0 5.204160 0.298916 -1.375136 30 6 0 6.375555 0.238897 -0.615455 31 6 0 7.623706 0.653830 -1.186134 32 1 0 -1.536249 -2.013692 1.023190 33 1 0 -0.361591 1.030405 1.145495 34 1 0 -1.833006 0.414644 1.929554 35 1 0 -0.149580 -2.126546 -1.698744 36 1 0 -1.795151 -2.698594 -1.365870 37 1 0 -0.410390 -3.497917 -0.606855 38 1 0 -1.056857 1.213257 -1.356949 39 1 0 -2.821394 0.056159 -2.533926 40 1 0 -5.975928 -1.431723 0.973059 41 1 0 -5.224422 -0.316801 -3.103695 42 1 0 -3.499203 2.303516 2.295321 43 1 0 3.089956 -1.379089 3.194276 44 1 0 -2.689072 4.508819 -1.144046 45 1 0 5.108156 -0.995894 2.267407 46 1 0 3.089255 -0.058952 -1.398332 47 1 0 7.239660 -0.278071 1.289783 48 1 0 5.240068 0.660339 -2.396329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099210 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302757 8.709153 3.123452 4.796142 7 N 5.967298 4.725415 6.518962 2.786000 1.353484 8 N 7.173817 4.964885 6.372691 4.795707 2.186438 9 N 9.345741 12.809141 15.783781 9.531825 11.050261 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690737 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086968 6.386127 2.814965 5.029791 15 C 1.746878 4.122681 7.829418 3.029061 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969033 4.402175 5.654820 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973857 3.810603 6.091208 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146609 5.883798 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608313 11.130764 5.192948 6.600615 25 C 7.102600 5.362077 6.591702 4.030132 2.090827 26 C 4.703768 8.694869 12.429722 6.560418 7.735948 27 C 4.972217 8.030494 11.074026 4.902477 6.657866 28 C 6.076777 9.967102 13.534388 7.478990 8.745888 29 C 6.288667 9.391249 12.295564 6.070304 7.804930 30 C 6.760815 10.283001 13.476595 7.271039 8.779432 31 C 8.190625 11.677204 14.741438 8.498597 10.016716 32 H 2.769236 2.321597 6.056537 3.303139 4.109177 33 H 3.306476 3.873905 7.430265 2.592344 2.073600 34 H 3.422988 2.290404 6.337536 3.353696 2.059856 35 H 4.374091 4.941993 6.946100 2.526164 5.194452 36 H 4.778495 3.909655 5.457762 3.101844 5.179752 37 H 3.805952 4.594045 7.069450 3.843607 5.940973 38 H 5.231918 4.596124 6.387193 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333645 3.858012 40 H 6.916777 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871830 3.444840 6.125463 4.887058 2.129260 43 H 2.452044 6.797020 11.099760 6.190830 6.710560 44 H 8.040152 6.362248 7.082362 4.626337 3.132084 45 H 4.433534 8.668765 12.662244 7.058658 7.992160 46 H 4.901231 7.412121 10.154360 3.969103 5.991607 47 H 6.775762 10.824205 14.525662 8.518805 9.656915 48 H 7.110882 9.867808 12.417635 6.219876 8.098888 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670797 12.634131 0.000000 10 C 3.222642 2.980634 4.501282 10.366706 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562869 2.435465 3.608121 10.394834 1.545835 13 C 4.666822 3.413789 4.407094 11.812870 1.534895 14 C 3.026741 5.387654 7.028657 10.100159 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293174 4.675513 12.903350 2.568647 17 C 5.500781 3.694419 4.729780 12.216775 2.550087 18 C 1.380419 6.004566 7.746931 6.860199 4.439604 19 C 6.837160 5.211065 5.222601 14.203280 3.858652 20 C 6.833222 4.715175 5.267836 13.572740 3.841501 21 C 6.035775 2.196546 1.321441 12.223742 3.607117 22 C 2.310345 6.499838 7.948104 7.763300 4.817950 23 C 7.385057 5.360196 5.476417 14.483162 4.324182 24 C 2.458987 6.711184 8.584833 5.385873 5.546770 25 C 6.394662 1.319648 1.353654 11.696611 4.131091 26 C 3.742798 7.899345 9.661407 4.826413 6.834965 27 C 2.834354 6.492456 8.547532 4.827817 5.598392 28 C 4.877159 8.749875 10.577845 3.505768 7.930681 29 C 4.217641 7.498836 9.567399 3.506602 6.889054 30 C 5.070201 8.573666 10.537602 2.591244 7.957280 31 C 6.469863 9.704567 11.673133 1.157465 9.278293 32 H 3.325009 4.972103 6.096206 10.932758 2.140261 33 H 2.945195 2.741993 4.156931 9.416521 2.159467 34 H 4.039383 3.306868 3.916439 11.073475 2.190108 35 H 2.798506 5.294894 7.175590 9.317540 2.829825 36 H 4.063078 5.511921 6.989041 11.063084 2.770564 37 H 3.260642 6.391975 7.985923 10.147348 3.500255 38 H 3.785165 1.939528 4.073109 9.695231 1.941838 39 H 5.283145 3.548272 4.969618 11.525021 2.716206 40 H 7.563691 6.044639 5.772682 15.036529 4.718822 41 H 7.581042 5.292644 5.856665 13.993384 4.713444 42 H 6.381438 3.225870 2.149558 12.822528 4.015815 43 H 3.352698 7.361571 8.691944 7.729668 5.837564 44 H 7.104134 2.100440 2.149791 11.865720 4.966003 45 H 4.102063 8.321305 9.927708 5.627697 7.128955 46 H 2.454159 5.734732 7.876272 5.645876 4.812119 47 H 5.842128 9.705195 11.457071 3.487609 8.911061 48 H 4.846324 7.621414 9.751914 3.488861 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442298 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435021 22 C 3.915957 4.588354 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557891 7.046798 5.336507 3.586237 25 C 5.647424 3.482279 4.228028 6.576756 6.158362 26 C 6.168892 6.702288 8.340927 6.600396 4.727597 27 C 5.221935 5.789626 7.053479 5.390248 4.121436 28 C 7.359263 7.823426 9.441744 7.676894 5.974097 29 C 6.582508 7.054504 8.321388 6.660295 5.505286 30 C 7.540191 7.980313 9.436512 7.705976 6.302365 31 C 8.919210 9.304559 10.739038 9.017143 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761195 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708557 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943429 6.407550 5.614297 43 H 4.949953 5.468411 7.200699 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292690 6.998829 45 H 6.352817 6.887939 8.610018 6.898644 4.855075 46 H 4.569966 5.179270 6.204796 4.639653 3.714095 47 H 8.297602 8.730605 10.426658 8.647365 6.869665 48 H 7.045083 7.476959 8.566699 6.994267 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310910 6.813595 4.518753 4.991482 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807558 1.474510 9.259001 9.174061 25 C 4.884928 4.335532 7.259156 5.552322 5.060300 26 C 9.119626 9.163919 2.508819 10.482840 10.526055 27 C 8.102179 7.584425 2.482817 9.406182 8.956629 28 C 10.312637 10.156693 3.777598 11.669495 11.532988 29 C 9.421279 8.751567 3.760971 10.708811 10.114360 30 C 10.451521 9.975822 4.268980 11.775845 11.350083 31 C 11.800740 11.197006 5.702742 13.111170 12.562360 32 H 2.730159 3.848703 4.308639 3.954466 4.809364 33 H 4.129681 4.489619 3.621851 5.458313 5.741267 34 H 2.886229 4.123278 4.772271 4.158204 5.112105 35 H 4.556616 3.852614 4.095673 5.578576 5.003825 36 H 3.369192 3.012596 5.347120 4.151962 3.854505 37 H 4.537841 4.636414 4.297594 5.499076 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700249 4.808452 7.077985 4.385750 5.369804 43 H 7.572998 8.342654 2.208949 8.908592 9.588879 44 H 5.769254 4.883562 7.970890 6.332159 5.513937 45 H 9.243959 9.555127 2.738251 10.607671 10.889876 46 H 7.337892 6.623291 2.669538 8.598770 7.985537 47 H 11.244596 11.186995 4.651642 12.609342 12.561421 48 H 9.757897 8.831084 4.627893 10.992477 10.162637 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796838 2.536422 9.799522 0.000000 25 C 2.090657 7.685059 5.603403 7.941568 0.000000 26 C 8.858011 3.024205 11.097965 1.399388 9.079902 27 C 7.926408 3.767809 9.757177 1.398642 7.711936 28 C 9.884299 4.405457 12.201772 2.419770 9.893004 29 C 9.055974 4.948762 10.991057 2.419813 8.649343 30 C 9.976865 5.208546 12.156853 2.794630 9.699897 31 C 11.201752 6.618674 13.431962 4.228409 10.773460 32 H 4.947220 4.215793 4.824629 5.691174 6.037783 33 H 3.195664 3.839068 6.118456 4.637742 3.873898 34 H 2.645965 4.605474 5.097895 6.031636 4.138473 35 H 6.406645 4.861295 5.736621 4.900057 6.528371 36 H 6.159569 5.777531 4.329359 6.398921 6.583052 37 H 7.008453 4.625875 5.935975 5.362749 7.594563 38 H 3.697149 5.684939 5.120543 5.623549 3.160192 39 H 4.698342 7.295135 3.367642 7.440014 4.283000 40 H 5.025320 8.494584 2.159903 9.968122 6.297054 41 H 5.777240 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936324 5.163059 8.177379 3.149565 43 H 7.617153 1.079287 9.813014 2.940813 8.493916 44 H 3.135119 8.509980 6.189964 8.513115 1.080679 45 H 9.031742 2.727613 11.339839 2.159958 9.481575 46 H 7.302303 4.030902 8.852347 2.142500 6.975227 47 H 10.748574 5.065559 13.191734 3.402125 10.819573 48 H 9.362555 5.889197 11.143590 3.402376 8.723553 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073276 7.518858 8.387846 33 H 5.731780 4.917615 6.823770 6.153555 7.008321 34 H 7.067705 6.470519 8.280229 7.775350 8.595838 35 H 6.224281 4.701967 7.166602 5.886435 7.024687 36 H 7.680930 6.375559 8.741102 7.614164 8.715068 37 H 6.504490 5.571609 7.605648 6.821244 7.746800 38 H 6.955618 5.255131 7.803165 6.327455 7.532592 39 H 8.826258 7.037804 9.711303 8.112413 9.396691 40 H 11.132484 10.224386 12.368127 11.554371 12.564772 41 H 11.230632 9.507903 12.165846 10.588784 11.876852 42 H 9.167939 8.470857 10.274690 9.656045 10.499815 43 H 2.913648 4.308258 4.247042 5.307078 5.284608 44 H 9.651645 8.133032 10.353599 8.948731 10.033897 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327261 3.265165 0.000000 34 H 9.959625 2.608903 1.777350 0.000000 35 H 8.271472 3.056879 4.254525 4.738788 0.000000 36 H 9.999296 2.498746 4.718844 4.533597 1.773681 37 H 9.061968 2.475384 4.855802 4.874970 1.772259 38 H 8.700248 4.038326 2.603663 3.470057 3.477680 39 H 10.548643 4.311491 4.531880 4.585638 3.549693 40 H 13.927013 4.477941 6.132911 4.635489 6.447297 41 H 13.026648 5.789062 6.596796 6.113126 5.568041 42 H 11.771198 4.910172 3.575965 2.545160 6.840905 43 H 6.623868 5.149574 4.681489 5.390042 5.915652 44 H 11.009818 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836089 5.939924 7.091085 6.682254 46 H 4.595033 5.574950 4.423357 5.960517 3.854251 47 H 2.673218 8.949863 7.714399 9.121537 8.182239 48 H 2.673265 8.047485 6.637774 8.294697 6.107509 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955245 6.143329 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428781 7.184707 4.526897 5.369513 4.672746 43 H 6.811776 5.584842 6.680567 8.355615 9.334176 44 H 7.266024 8.341989 3.683772 4.666418 7.111653 45 H 7.984706 6.706404 7.484898 9.329383 11.167910 46 H 5.552133 4.969953 4.337104 6.019851 9.470245 47 H 9.723129 8.513984 8.835240 10.768347 13.269628 48 H 7.863751 7.240234 6.406036 8.085242 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244343 0.000000 43 H 10.484359 7.601757 0.000000 44 H 5.792653 4.165204 9.321248 0.000000 45 H 11.664994 9.218108 2.253675 10.135908 0.000000 46 H 8.490699 7.914045 4.778578 7.370091 4.288527 47 H 13.215805 11.090486 4.696741 11.287939 2.452413 48 H 10.533789 10.054177 6.327488 8.902261 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993289830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2422 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000002984 -0.000002092 2 9 0.000000426 -0.000002161 -0.000000338 3 9 -0.000000218 0.000001314 0.000000371 4 8 -0.000000308 0.000001380 0.000000594 5 7 0.000000001 -0.000000945 0.000003069 6 7 0.000000026 -0.000000292 -0.000001425 7 7 -0.000000090 0.000000375 0.000003461 8 7 0.000000150 -0.000001121 0.000005180 9 7 -0.000000342 0.000002200 -0.000000654 10 6 0.000000023 0.000000062 0.000000136 11 6 0.000000142 -0.000000365 -0.000001497 12 6 0.000000210 -0.000001264 0.000001305 13 6 -0.000000022 0.000000432 0.000000246 14 6 -0.000000096 0.000001020 -0.000002622 15 6 0.000000218 -0.000000944 -0.000001600 16 6 0.000000085 -0.000000719 -0.000000064 17 6 -0.000000396 0.000001875 0.000000518 18 6 0.000000318 -0.000001135 -0.000001620 19 6 0.000000053 -0.000000451 -0.000000054 20 6 -0.000000452 0.000002186 0.000000624 21 6 0.000000097 -0.000001522 0.000003744 22 6 0.000000548 -0.000002610 -0.000001884 23 6 -0.000000221 0.000001012 0.000000339 24 6 0.000000150 -0.000000445 -0.000001392 25 6 -0.000000393 0.000000418 0.000005078 26 6 0.000000298 -0.000001245 -0.000001716 27 6 -0.000000160 0.000001057 -0.000000903 28 6 0.000000163 -0.000000532 -0.000001616 29 6 -0.000000196 0.000001725 -0.000000634 30 6 -0.000000096 0.000000944 -0.000001049 31 6 -0.000000462 0.000001566 -0.000000714 32 1 0.000000303 -0.000001256 -0.000001872 33 1 0.000000225 -0.000001336 0.000001358 34 1 0.000000394 -0.000002294 0.000000979 35 1 -0.000000294 0.000001911 -0.000002292 36 1 -0.000000191 0.000001471 -0.000002598 37 1 -0.000000001 0.000000659 -0.000003814 38 1 -0.000000348 0.000001491 0.000001717 39 1 -0.000000531 0.000002778 0.000000771 40 1 0.000000276 -0.000001363 -0.000000252 41 1 -0.000000654 0.000003332 0.000000869 42 1 0.000000443 -0.000002780 0.000003460 43 1 0.000000755 -0.000003558 -0.000002139 44 1 -0.000000395 0.000001164 0.000005835 45 1 0.000000520 -0.000002394 -0.000002124 46 1 -0.000000310 0.000001659 -0.000000651 47 1 0.000000278 -0.000001195 -0.000001762 48 1 -0.000000549 0.000002878 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 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= 1.50D-11 DEPred=-2.05D-12 R=-7.33D+00 Trust test=-7.33D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.19155108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 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-0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00001 -0.00001 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.883025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748003 -1.742087 2.564950 2 9 0 -3.544091 -1.096329 1.742061 3 9 0 -7.012068 -1.095455 -1.396301 4 8 0 -0.865237 0.259274 -1.277711 5 7 0 -2.115871 2.041379 0.698020 6 7 0 1.541444 -1.027594 0.241448 7 7 0 -1.825217 2.732964 -0.428545 8 7 0 -3.466564 3.760635 0.715381 9 7 0 8.631471 0.989058 -1.646308 10 6 0 -1.554566 -0.222010 -0.147397 11 6 0 -0.891108 -1.573627 0.259075 12 6 0 -1.418864 0.803646 1.001176 13 6 0 -3.034125 -0.459186 -0.479893 14 6 0 -0.807394 -2.533714 -0.931462 15 6 0 0.474803 -1.398869 0.874049 16 6 0 -3.958745 -0.882454 0.470404 17 6 0 -3.520404 -0.262407 -1.771217 18 6 0 2.647326 -0.984037 1.066485 19 6 0 -5.295154 -1.103967 0.198065 20 6 0 -4.854922 -0.471499 -2.097404 21 6 0 -3.096819 2.668746 1.361349 22 6 0 2.403776 -1.338309 2.362186 23 6 0 -5.719131 -0.888640 -1.101624 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662900 3.751181 -0.373845 26 6 0 5.124077 -0.627845 1.248180 27 6 0 4.002235 -0.102847 -0.818218 28 6 0 6.330477 -0.227809 0.702109 29 6 0 5.204180 0.298827 -1.375166 30 6 0 6.375560 0.238887 -0.615456 31 6 0 7.623713 0.653814 -1.186134 32 1 0 -1.536248 -2.013701 1.023170 33 1 0 -0.361591 1.030398 1.145498 34 1 0 -1.833003 0.414631 1.929557 35 1 0 -0.149581 -2.126526 -1.698766 36 1 0 -1.795148 -2.698584 -1.365894 37 1 0 -0.410384 -3.497907 -0.606889 38 1 0 -1.056869 1.213268 -1.356945 39 1 0 -2.821401 0.056181 -2.533926 40 1 0 -5.975926 -1.431737 0.973053 41 1 0 -5.224428 -0.316777 -3.103693 42 1 0 -3.499185 2.303508 2.295355 43 1 0 3.089947 -1.379094 3.194271 44 1 0 -2.689084 4.508829 -1.144008 45 1 0 5.108130 -0.995743 2.267461 46 1 0 3.089285 -0.059094 -1.398385 47 1 0 7.239636 -0.277933 1.289836 48 1 0 5.240101 0.660185 -2.396382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417717 0.000000 3 F 8.736610 4.677198 0.000000 4 O 4.623206 4.258278 6.295465 0.000000 5 N 5.099198 3.602089 6.180506 2.939983 0.000000 6 N 2.557090 5.302756 8.709155 3.123457 4.796145 7 N 5.967291 4.725414 6.518954 2.785999 1.353484 8 N 7.173802 4.964894 6.372708 4.795711 2.186438 9 N 9.345743 12.809145 15.783789 9.531837 11.050277 10 C 3.869016 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842003 12 C 3.690726 2.945403 6.374826 2.407523 1.452483 13 C 5.022092 2.367086 4.131424 2.420077 2.912644 14 C 3.907791 4.086968 6.386129 2.814962 5.029792 15 C 1.746878 4.122679 7.829418 3.029062 4.310207 16 C 5.222985 1.354545 3.585072 3.732190 3.463639 17 C 6.261877 3.610971 3.609189 2.750565 3.657496 18 C 2.535245 6.229178 9.969033 4.402179 5.654817 19 C 6.521433 2.334567 2.343047 4.864206 4.500111 20 C 7.398967 4.104897 2.352476 4.138057 4.650952 21 C 5.973839 3.810614 6.091224 4.213092 1.340094 22 C 1.716313 5.985000 10.141169 5.146607 5.883787 23 C 7.483045 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608311 11.130767 5.192954 6.600617 25 C 7.102589 5.362080 6.591704 4.030135 2.090827 26 C 4.703768 8.694856 12.429720 6.560410 7.735908 27 C 4.972219 8.030508 11.074038 4.902504 6.657920 28 C 6.076778 9.967091 13.534387 7.478986 8.745858 29 C 6.288669 9.391262 12.295576 6.070328 7.804982 30 C 6.760817 10.283003 13.476601 7.271048 8.779442 31 C 8.190627 11.677207 14.741445 8.498607 10.016730 32 H 2.769235 2.321596 6.056536 3.303138 4.109180 33 H 3.306465 3.873907 7.430265 2.592342 2.073601 34 H 3.422974 2.290409 6.337539 3.353696 2.059856 35 H 4.374098 4.941993 6.946101 2.526161 5.194451 36 H 4.778498 3.909655 5.457765 3.101843 5.179754 37 H 3.805960 4.594047 7.069454 3.843605 5.940974 38 H 5.231916 4.596123 6.387186 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916768 2.572488 2.607780 5.834775 5.199828 41 H 8.356731 5.187732 2.591753 4.761154 5.447665 42 H 5.871807 3.444857 6.125489 4.887062 2.129259 43 H 2.452042 6.797009 11.099753 6.190828 6.710548 44 H 8.040143 6.362250 7.082361 4.626340 3.132084 45 H 4.433535 8.668741 12.662238 7.058641 7.992086 46 H 4.901233 7.412147 10.154377 3.969151 5.991707 47 H 6.775763 10.824188 14.525658 8.518794 9.656861 48 H 7.110884 9.867830 12.417652 6.219912 8.098972 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670824 12.634147 0.000000 10 C 3.222645 2.980633 4.501287 10.366715 0.000000 11 C 2.493145 4.460057 5.941005 10.043772 1.559572 12 C 3.562871 2.435466 3.608121 10.394844 1.545835 13 C 4.666825 3.413784 4.407104 11.812878 1.534895 14 C 3.026739 5.387652 7.028663 10.100154 2.552841 15 C 1.294508 4.904986 6.494615 8.864854 2.558649 16 C 5.506865 4.293170 4.675525 12.903355 2.568646 17 C 5.500785 3.694411 4.729792 12.216785 2.550086 18 C 1.380420 6.004570 7.746924 6.860200 4.439605 19 C 6.837162 5.211060 5.222615 14.203287 3.858651 20 C 6.833225 4.715166 5.267851 13.572749 3.841500 21 C 6.035776 2.196546 1.321441 12.223753 3.607122 22 C 2.310344 6.499833 7.948087 7.763302 4.817946 23 C 7.385059 5.360188 5.476433 14.483170 4.324181 24 C 2.458987 6.711194 8.584831 5.385874 5.546773 25 C 6.394669 1.319648 1.353654 11.696637 4.131093 26 C 3.742802 7.899312 9.661353 4.826412 6.834955 27 C 2.834350 6.492524 8.547595 4.827817 5.598413 28 C 4.877162 8.749852 10.577801 3.505767 7.930674 29 C 4.217638 7.498902 9.567461 3.506603 6.889073 30 C 5.070201 8.573687 10.537611 2.591244 7.957286 31 C 6.469863 9.704591 11.673146 1.157465 9.278300 32 H 3.325008 4.972103 6.096213 10.932757 2.140262 33 H 2.945196 2.741997 4.156928 9.416531 2.159467 34 H 4.039384 3.306868 3.916438 11.073482 2.190109 35 H 2.798508 5.294890 7.175594 9.317537 2.829825 36 H 4.063078 5.511918 6.989051 11.063080 2.770565 37 H 3.260636 6.391973 7.985929 10.147334 3.500255 38 H 3.785176 1.939527 4.073112 9.695253 1.941837 39 H 5.283151 3.548265 4.969629 11.525034 2.716206 40 H 7.563691 6.044634 5.772696 15.036534 4.718821 41 H 7.581045 5.292634 5.856680 13.993395 4.713443 42 H 6.381435 3.225869 2.149558 12.822531 4.015821 43 H 3.352698 7.361566 8.691924 7.729673 5.837559 44 H 7.104143 2.100440 2.149790 11.865752 4.966005 45 H 4.102072 8.321238 9.927611 5.627695 7.128935 46 H 2.454151 5.734850 7.876388 5.645876 4.812158 47 H 5.842132 9.705148 11.456996 3.487608 8.911047 48 H 4.846319 7.621516 9.752019 3.488862 7.211359 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907440 3.876692 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481736 17 C 3.571355 3.638557 1.393810 3.636543 4.924495 18 C 3.676962 4.442294 5.911484 4.281166 2.220130 19 C 4.429438 4.394269 2.446961 4.843552 5.816900 20 C 4.741255 4.799342 2.435528 4.689844 6.172157 21 C 4.906923 2.534532 3.630159 6.128950 5.435019 22 C 3.915956 4.588343 6.198471 4.752759 2.437038 23 C 5.062659 5.077193 2.789307 5.182701 6.521383 24 C 4.943723 5.557891 7.046801 5.336507 3.586238 25 C 5.647426 3.482280 4.228031 6.576758 6.158363 26 C 6.168896 6.702257 8.340920 6.600418 4.727600 27 C 5.221931 5.789666 7.053496 5.390219 4.121434 28 C 7.359266 7.823402 9.441739 7.676910 5.974100 29 C 6.582505 7.054541 8.321405 6.660269 5.505284 30 C 7.540191 7.980320 9.436518 7.705972 6.302365 31 C 8.919210 9.304568 10.739044 9.017137 7.717823 32 H 1.092570 2.819877 2.630467 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149144 2.583520 34 H 2.762398 1.088455 2.830495 4.234388 3.119110 35 H 2.165342 4.181707 3.547714 1.089622 2.745673 36 H 2.173325 4.243845 2.708314 1.091592 3.443731 37 H 2.164219 4.701730 4.016712 1.092077 2.717111 38 H 3.225799 2.420654 2.734203 3.779305 3.761198 39 H 3.766053 3.875920 2.128357 3.651256 4.959478 40 H 5.136659 5.075879 3.422148 5.617406 6.451572 41 H 5.627214 5.708556 3.420823 5.398480 7.033817 42 H 5.097123 2.872668 3.943444 6.407558 5.614292 43 H 4.949952 5.468400 7.200693 5.791726 3.496113 44 H 6.495971 4.465833 5.024069 7.292691 6.998831 45 H 6.352828 6.887882 8.610004 6.898687 4.855082 46 H 4.569958 5.179345 6.204825 4.639597 3.714091 47 H 8.297608 8.730565 10.426647 8.647392 6.869668 48 H 7.045076 7.477018 8.566723 6.994224 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827459 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761346 4.310922 6.813587 4.518769 4.991496 22 C 6.653444 7.303321 1.365162 8.000741 8.563177 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908482 7.807563 1.474510 9.259002 9.174065 25 C 4.884931 4.335534 7.259156 5.552325 5.060301 26 C 9.119617 9.163915 2.508820 10.482833 10.526053 27 C 8.102193 7.584442 2.482817 9.406195 8.956643 28 C 10.312630 10.156692 3.777598 11.669490 11.532988 29 C 9.421293 8.751583 3.760971 10.708823 10.114375 30 C 10.451525 9.975830 4.268981 11.775850 11.350091 31 C 11.800745 11.197014 5.702743 13.111176 12.562368 32 H 2.730158 3.848702 4.308639 3.954465 4.809363 33 H 4.129682 4.489618 3.621847 5.458314 5.741266 34 H 2.886232 4.123279 4.772266 4.158208 5.112107 35 H 4.556616 3.852614 4.095679 5.578576 5.003825 36 H 3.369194 3.012598 5.347123 4.151964 3.854508 37 H 4.537844 4.636415 4.297594 5.499080 5.579848 38 H 4.018973 2.901421 4.941885 5.074514 4.220418 39 H 3.346728 1.082510 6.629629 3.863828 2.145741 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833551 2.163827 8.933092 3.395037 1.083093 42 H 3.700269 4.808469 7.077971 4.385774 5.369825 43 H 7.572989 8.342650 2.208950 8.908584 9.588874 44 H 5.769255 4.883562 7.970893 6.332159 5.513936 45 H 9.243942 9.555119 2.738254 10.607659 10.889871 46 H 7.337917 6.623317 2.669537 8.598792 7.985558 47 H 11.244583 11.186990 4.651642 12.609332 12.561417 48 H 9.757918 8.831107 4.627893 10.992497 10.162657 21 22 23 24 25 21 C 0.000000 22 C 6.878568 0.000000 23 C 5.059422 8.842047 0.000000 24 C 7.796834 2.536422 9.799525 0.000000 25 C 2.090657 7.685049 5.603405 7.941574 0.000000 26 C 8.857959 3.024203 11.097961 1.399388 9.079859 27 C 7.926462 3.767813 9.757189 1.398642 7.712005 28 C 9.884257 4.405457 12.201770 2.419770 9.892971 29 C 9.056026 4.948766 10.991070 2.419813 8.649413 30 C 9.976870 5.208548 12.156859 2.794631 9.699915 31 C 11.201760 6.618677 13.431969 4.228410 10.773482 32 H 4.947227 4.215792 4.824627 5.691174 6.037786 33 H 3.195661 3.839056 6.118456 4.637741 3.873899 34 H 2.645963 4.605460 5.097898 6.031634 4.138473 35 H 6.406648 4.861301 5.736622 4.900060 6.528371 36 H 6.159580 5.777534 4.329362 6.398922 6.583056 37 H 7.008459 4.625880 5.935978 5.362745 7.594565 38 H 3.697152 5.684940 5.120536 5.623561 3.160194 39 H 4.698352 7.295134 3.367642 7.440021 4.283002 40 H 5.025335 8.494576 2.159903 9.968121 6.297057 41 H 5.777254 9.439748 2.140102 9.853662 5.528271 42 H 1.080585 6.936298 5.163083 8.177368 3.149565 43 H 7.617131 1.079287 9.813008 2.940815 8.493905 44 H 3.135118 8.509974 6.189963 8.513124 1.080679 45 H 9.031650 2.727610 11.339831 2.159959 9.481492 46 H 7.302405 4.030907 8.852367 2.142500 6.975350 47 H 10.748503 5.065558 13.191728 3.402125 10.819511 48 H 9.362643 5.889201 11.143609 3.402376 8.723665 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141405 8.073280 7.518854 8.387845 33 H 5.731741 4.917662 6.823742 6.153596 7.008328 34 H 7.067672 6.470553 8.280204 7.775381 8.595842 35 H 6.224307 4.701937 7.166622 5.886409 7.024686 36 H 7.680951 6.375535 8.741118 7.614142 8.715066 37 H 6.504520 5.571561 7.605670 6.821200 7.746789 38 H 6.955607 5.255180 7.803159 6.327501 7.532611 39 H 8.826258 7.037822 9.711305 8.112432 9.396702 40 H 11.132475 10.224397 12.368121 11.554383 12.564775 41 H 11.230632 9.507915 12.165848 10.588797 11.876860 42 H 9.167881 8.470901 10.274641 9.656087 10.499813 43 H 2.913645 4.308265 4.247042 5.307086 5.284613 44 H 9.651605 8.133108 10.353569 8.948808 10.033920 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327269 3.265168 0.000000 34 H 9.959630 2.608908 1.777350 0.000000 35 H 8.271468 3.056879 4.254522 4.738789 0.000000 36 H 9.999292 2.498744 4.718844 4.533601 1.773681 37 H 9.061955 2.475385 4.855800 4.874973 1.772258 38 H 8.700269 4.038326 2.603666 3.470058 3.477677 39 H 10.548655 4.311491 4.531879 4.585640 3.549693 40 H 13.927017 4.477939 6.132912 4.635492 6.447297 41 H 13.026657 5.789060 6.596794 6.113127 5.568041 42 H 11.771198 4.910180 3.575958 2.545157 6.840910 43 H 6.623874 5.149572 4.681478 5.390027 5.915659 44 H 11.009846 6.969153 4.770592 5.190582 7.126343 45 H 4.580013 6.836099 5.939856 7.091027 6.682301 46 H 4.595033 5.574941 4.423446 5.960582 3.854186 47 H 2.673218 8.949868 7.714351 9.121495 8.182271 48 H 2.673265 8.047478 6.637840 8.294748 6.107463 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814114 0.000000 39 H 3.163260 4.707230 2.416135 0.000000 40 H 4.955247 6.143333 6.051617 4.946092 0.000000 41 H 4.522489 6.287180 4.770819 2.497653 4.292754 42 H 6.428795 7.184715 4.526900 5.369527 4.672771 43 H 6.811778 5.584846 6.680569 8.355614 9.334165 44 H 7.266027 8.341990 3.683774 4.666418 7.111653 45 H 7.984747 6.706467 7.484868 9.329379 11.167895 46 H 5.552085 4.969867 4.337190 6.019879 9.470265 47 H 9.723157 8.514023 8.835221 10.768345 13.269615 48 H 7.863712 7.240165 6.406103 8.085268 11.896575 41 42 43 44 45 41 H 0.000000 42 H 6.244363 0.000000 43 H 10.484355 7.601728 0.000000 44 H 5.792651 4.165204 9.321240 0.000000 45 H 11.664991 9.218009 2.253663 10.135827 0.000000 46 H 8.490718 7.914135 4.778587 7.370223 4.288528 47 H 13.215804 11.090409 4.696738 11.287878 2.452411 48 H 10.533808 10.054253 6.327497 8.902386 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989394546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2437 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3132 1893. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002881 -0.000002297 2 9 0.000000399 -0.000002080 -0.000000562 3 9 -0.000000171 0.000001309 0.000000422 4 8 -0.000000219 0.000001390 0.000000425 5 7 -0.000000093 -0.000001080 0.000003032 6 7 0.000000410 -0.000000213 -0.000001383 7 7 0.000000185 0.000000503 0.000003276 8 7 0.000000122 -0.000001115 0.000004985 9 7 -0.000000387 0.000002189 -0.000000706 10 6 0.000000089 0.000000267 0.000000235 11 6 0.000000129 -0.000000454 -0.000001334 12 6 0.000000130 -0.000001063 0.000001279 13 6 -0.000000235 0.000000439 -0.000000106 14 6 -0.000000057 0.000000814 -0.000002851 15 6 0.000000240 -0.000001055 -0.000001225 16 6 -0.000000110 -0.000000883 0.000000420 17 6 -0.000000473 0.000001899 0.000000478 18 6 -0.000000253 -0.000001207 -0.000001823 19 6 0.000000436 -0.000000421 0.000000249 20 6 -0.000000495 0.000002156 0.000000728 21 6 0.000000194 -0.000001741 0.000004040 22 6 0.000000762 -0.000002633 -0.000001735 23 6 -0.000000313 0.000001102 -0.000000136 24 6 0.000000264 -0.000000401 -0.000001361 25 6 -0.000000484 0.000000342 0.000005237 26 6 0.000000552 -0.000001255 -0.000001646 27 6 -0.000000212 0.000001202 -0.000001237 28 6 0.000000044 -0.000000732 -0.000001196 29 6 -0.000000410 0.000001711 -0.000000574 30 6 -0.000000122 0.000000996 -0.000001304 31 6 -0.000000323 0.000001606 -0.000000626 32 1 0.000000339 -0.000001194 -0.000001876 33 1 0.000000180 -0.000001331 0.000001358 34 1 0.000000359 -0.000002376 0.000000944 35 1 -0.000000301 0.000001965 -0.000002259 36 1 -0.000000164 0.000001498 -0.000002574 37 1 -0.000000065 0.000000698 -0.000003767 38 1 -0.000000263 0.000001562 0.000001745 39 1 -0.000000484 0.000002734 0.000000873 40 1 0.000000209 -0.000001384 -0.000000250 41 1 -0.000000705 0.000003316 0.000000859 42 1 0.000000348 -0.000002721 0.000003504 43 1 0.000000802 -0.000003561 -0.000002184 44 1 -0.000000358 0.000001133 0.000005782 45 1 0.000000509 -0.000002446 -0.000002185 46 1 -0.000000242 0.000001694 -0.000000561 47 1 0.000000324 -0.000001241 -0.000001789 48 1 -0.000000561 0.000002946 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005782 RMS 0.000001597 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 0.000000085 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= -3.18D-12 DEPred=-2.88D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.57972655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Quartic linear search produced a step of -0.47275. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 -0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 -0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 0.00000 2.13090 A43 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 -0.00000 -0.00000 -0.00000 2.06843 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 -0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 -0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13170 0.00000 -0.00000 0.00000 -0.00000 3.13169 D5 -2.81384 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38824 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 -0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D10 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0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.837802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742084 2.564957 2 9 0 -3.544092 -1.096320 1.742064 3 9 0 -7.012066 -1.095457 -1.396302 4 8 0 -0.865234 0.259269 -1.277710 5 7 0 -2.115871 2.041381 0.698014 6 7 0 1.541443 -1.027593 0.241453 7 7 0 -1.825211 2.732964 -0.428551 8 7 0 -3.466569 3.760632 0.715361 9 7 0 8.631467 0.989067 -1.646310 10 6 0 -1.554565 -0.222011 -0.147396 11 6 0 -0.891109 -1.573626 0.259084 12 6 0 -1.418864 0.803649 1.001175 13 6 0 -3.034124 -0.459187 -0.479892 14 6 0 -0.807395 -2.533719 -0.931449 15 6 0 0.474803 -1.398867 0.874056 16 6 0 -3.958746 -0.882451 0.470407 17 6 0 -3.520401 -0.262413 -1.771217 18 6 0 2.647327 -0.984037 1.066488 19 6 0 -5.295154 -1.103964 0.198066 20 6 0 -4.854920 -0.471506 -2.097405 21 6 0 -3.096825 2.668746 1.361334 22 6 0 2.403779 -1.338308 2.362190 23 6 0 -5.719129 -0.888641 -1.101624 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662897 3.751179 -0.373859 26 6 0 5.124084 -0.627883 1.248166 27 6 0 4.002226 -0.102808 -0.818205 28 6 0 6.330483 -0.227845 0.702095 29 6 0 5.204170 0.298869 -1.375152 30 6 0 6.375558 0.238891 -0.615457 31 6 0 7.623710 0.653821 -1.186135 32 1 0 -1.536248 -2.013696 1.023180 33 1 0 -0.361592 1.030402 1.145499 34 1 0 -1.833006 0.414637 1.929556 35 1 0 -0.149580 -2.126536 -1.698755 36 1 0 -1.795149 -2.698588 -1.365882 37 1 0 -0.410388 -3.497912 -0.606872 38 1 0 -1.056862 1.213264 -1.356946 39 1 0 -2.821397 0.056171 -2.533926 40 1 0 -5.975927 -1.431731 0.973054 41 1 0 -5.224424 -0.316788 -3.103695 42 1 0 -3.499197 2.303510 2.295338 43 1 0 3.089953 -1.379091 3.194273 44 1 0 -2.689078 4.508824 -1.144025 45 1 0 5.108143 -0.995814 2.267435 46 1 0 3.089271 -0.059027 -1.398360 47 1 0 7.239648 -0.277998 1.289810 48 1 0 5.240085 0.660257 -2.396357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099204 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709154 3.123454 4.796144 7 N 5.967294 4.725415 6.518959 2.786000 1.353484 8 N 7.173809 4.964888 6.372697 4.795709 2.186438 9 N 9.345742 12.809143 15.783784 9.531831 11.050271 10 C 3.869019 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690731 2.945402 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086968 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029061 4.310208 16 C 5.222990 1.354544 3.585071 3.732191 3.463638 17 C 6.261879 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229180 9.969033 4.402176 5.654819 19 C 6.521438 2.334567 2.343047 4.864207 4.500109 20 C 7.398970 4.104898 2.352476 4.138058 4.650952 21 C 5.973848 3.810607 6.091214 4.213090 1.340094 22 C 1.716314 5.985005 10.141172 5.146607 5.883793 23 C 7.483049 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608313 11.130765 5.192950 6.600617 25 C 7.102594 5.362078 6.591702 4.030133 2.090827 26 C 4.703768 8.694863 12.429721 6.560413 7.735928 27 C 4.972218 8.030502 11.074032 4.902491 6.657896 28 C 6.076777 9.967097 13.534387 7.478987 8.745873 29 C 6.288668 9.391256 12.295569 6.070316 7.804958 30 C 6.760816 10.283003 13.476597 7.271043 8.779438 31 C 8.190626 11.677206 14.741441 8.498601 10.016725 32 H 2.769236 2.321597 6.056537 3.303138 4.109178 33 H 3.306470 3.873906 7.430265 2.592343 2.073601 34 H 3.422981 2.290406 6.337537 3.353696 2.059856 35 H 4.374094 4.941993 6.946101 2.526163 5.194452 36 H 4.778497 3.909654 5.457763 3.101843 5.179753 37 H 3.805956 4.594045 7.069452 3.843607 5.940973 38 H 5.231916 4.596124 6.387190 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858012 40 H 6.916774 2.572489 2.607779 5.834775 5.199826 41 H 8.356734 5.187732 2.591753 4.761155 5.447665 42 H 5.871819 3.444846 6.125473 4.887060 2.129260 43 H 2.452043 6.797016 11.099757 6.190829 6.710554 44 H 8.040146 6.362248 7.082361 4.626338 3.132084 45 H 4.433534 8.668753 12.662241 7.058648 7.992122 46 H 4.901232 7.412135 10.154368 3.969128 5.991661 47 H 6.775762 10.824197 14.525660 8.518799 9.656888 48 H 7.110883 9.867820 12.417643 6.219895 8.098934 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670811 12.634142 0.000000 10 C 3.222644 2.980633 4.501284 10.366711 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562871 2.435466 3.608121 10.394841 1.545835 13 C 4.666824 3.413786 4.407098 11.812874 1.534895 14 C 3.026740 5.387653 7.028659 10.100156 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293172 4.675517 12.903353 2.568647 17 C 5.500783 3.694416 4.729784 12.216779 2.550087 18 C 1.380420 6.004568 7.746929 6.860199 4.439605 19 C 6.837161 5.211063 5.222606 14.203283 3.858652 20 C 6.833224 4.715171 5.267842 13.572744 3.841501 21 C 6.035776 2.196546 1.321441 12.223750 3.607119 22 C 2.310345 6.499835 7.948096 7.763301 4.817948 23 C 7.385058 5.360192 5.476423 14.483165 4.324182 24 C 2.458987 6.711189 8.584834 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696626 4.131092 26 C 3.742800 7.899327 9.661380 4.826412 6.834959 27 C 2.834352 6.492492 8.547567 4.827817 5.598403 28 C 4.877160 8.749862 10.577824 3.505767 7.930678 29 C 4.217640 7.498871 9.567433 3.506602 6.889064 30 C 5.070201 8.573677 10.537609 2.591244 7.957283 31 C 6.469863 9.704580 11.673142 1.157465 9.278296 32 H 3.325008 4.972103 6.096209 10.932757 2.140261 33 H 2.945197 2.741995 4.156930 9.416528 2.159467 34 H 4.039384 3.306868 3.916438 11.073480 2.190109 35 H 2.798506 5.294893 7.175592 9.317538 2.829825 36 H 4.063077 5.511919 6.989045 11.063081 2.770564 37 H 3.260640 6.391975 7.985925 10.147341 3.500255 38 H 3.785169 1.939527 4.073111 9.695241 1.941837 39 H 5.283147 3.548269 4.969622 11.525026 2.716206 40 H 7.563692 6.044637 5.772687 15.036532 4.718822 41 H 7.581043 5.292639 5.856671 13.993389 4.713444 42 H 6.381438 3.225870 2.149558 12.822533 4.015818 43 H 3.352698 7.361568 8.691935 7.729670 5.837562 44 H 7.104139 2.100440 2.149791 11.865737 4.966004 45 H 4.102068 8.321269 9.927658 5.627696 7.128944 46 H 2.454155 5.734795 7.876335 5.645876 4.812139 47 H 5.842130 9.705170 11.457033 3.487609 8.911053 48 H 4.846322 7.621468 9.751972 3.488861 7.211345 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442296 5.911484 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816901 20 C 4.741256 4.799343 2.435528 4.689844 6.172157 21 C 4.906920 2.534533 3.630152 6.128947 5.435020 22 C 3.915956 4.588349 6.198474 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182700 6.521384 24 C 4.943723 5.557892 7.046800 5.336507 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168894 6.702273 8.340923 6.600407 4.727598 27 C 5.221933 5.789648 7.053488 5.390233 4.121435 28 C 7.359265 7.823415 9.441742 7.676902 5.974098 29 C 6.582506 7.054525 8.321397 6.660281 5.505285 30 C 7.540191 7.980317 9.436515 7.705974 6.302365 31 C 8.919210 9.304565 10.739041 9.017139 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234387 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959477 40 H 5.136660 5.075878 3.422148 5.617405 6.451574 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943435 6.407553 5.614295 43 H 4.949953 5.468406 7.200697 5.791724 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998830 45 H 6.352823 6.887910 8.610011 6.898666 4.855079 46 H 4.569962 5.179311 6.204811 4.639624 3.714093 47 H 8.297605 8.730585 10.426652 8.647379 6.869667 48 H 7.045079 7.476991 8.566711 6.994244 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761337 4.310915 6.813592 4.518759 4.991488 22 C 6.653448 7.303322 1.365162 8.000744 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807560 1.474510 9.259002 9.174062 25 C 4.884929 4.335532 7.259156 5.552322 5.060300 26 C 9.119622 9.163917 2.508820 10.482837 10.526054 27 C 8.102187 7.584433 2.482817 9.406189 8.956636 28 C 10.312634 10.156692 3.777598 11.669493 11.532988 29 C 9.421286 8.751574 3.760971 10.708817 10.114367 30 C 10.451523 9.975826 4.268980 11.775848 11.350086 31 C 11.800743 11.197009 5.702743 13.111173 12.562363 32 H 2.730159 3.848703 4.308639 3.954465 4.809364 33 H 4.129682 4.489619 3.621850 5.458313 5.741267 34 H 2.886230 4.123278 4.772269 4.158206 5.112106 35 H 4.556616 3.852614 4.095675 5.578576 5.003825 36 H 3.369193 3.012597 5.347121 4.151962 3.854506 37 H 4.537842 4.636414 4.297594 5.499077 5.579847 38 H 4.018976 2.901425 4.941880 5.074517 4.220423 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700257 4.808459 7.077979 4.385759 5.369812 43 H 7.572994 8.342652 2.208949 8.908589 9.588877 44 H 5.769254 4.883562 7.970892 6.332159 5.513936 45 H 9.243951 9.555122 2.738252 10.607665 10.889873 46 H 7.337905 6.623304 2.669538 8.598782 7.985547 47 H 11.244590 11.186992 4.651642 12.609337 12.561419 48 H 9.757908 8.831095 4.627893 10.992487 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059412 8.842050 0.000000 24 C 7.796838 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603403 7.941572 0.000000 26 C 8.857986 3.024204 11.097963 1.399388 9.079880 27 C 7.926438 3.767811 9.757183 1.398642 7.711973 28 C 9.884279 4.405457 12.201771 2.419770 9.892987 29 C 9.056004 4.948764 10.991064 2.419813 8.649381 30 C 9.976870 5.208547 12.156856 2.794630 9.699908 31 C 11.201758 6.618675 13.431965 4.228409 10.773472 32 H 4.947223 4.215793 4.824628 5.691174 6.037784 33 H 3.195663 3.839062 6.118456 4.637743 3.873898 34 H 2.645964 4.605468 5.097896 6.031636 4.138473 35 H 6.406646 4.861297 5.736621 4.900057 6.528372 36 H 6.159573 5.777532 4.329360 6.398921 6.583053 37 H 7.008455 4.625878 5.935976 5.362748 7.594564 38 H 3.697150 5.684938 5.120540 5.623554 3.160193 39 H 4.698346 7.295134 3.367642 7.440017 4.283000 40 H 5.025326 8.494581 2.159903 9.968122 6.297054 41 H 5.777246 9.439750 2.140102 9.853659 5.528270 42 H 1.080585 6.936313 5.163069 8.177376 3.149565 43 H 7.617143 1.079287 9.813012 2.940814 8.493911 44 H 3.135119 8.509977 6.189963 8.513120 1.080679 45 H 9.031695 2.727611 11.339835 2.159959 9.481532 46 H 7.302359 4.030905 8.852357 2.142500 6.975293 47 H 10.748539 5.065559 13.191730 3.402125 10.819541 48 H 9.362604 5.889199 11.143599 3.402376 8.723613 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518856 8.387846 33 H 5.731761 4.917642 6.823757 6.153579 7.008326 34 H 7.067689 6.470538 8.280217 7.775368 8.595841 35 H 6.224294 4.701950 7.166612 5.886421 7.024685 36 H 7.680941 6.375546 8.741110 7.614152 8.715066 37 H 6.504506 5.571584 7.605660 6.821221 7.746795 38 H 6.955611 5.255156 7.803160 6.327478 7.532601 39 H 8.826257 7.037812 9.711303 8.112422 9.396695 40 H 11.132480 10.224392 12.368124 11.554377 12.564773 41 H 11.230632 9.507908 12.165847 10.588790 11.876855 42 H 9.167912 8.470883 10.274667 9.656070 10.499817 43 H 2.913646 4.308262 4.247041 5.307082 5.284611 44 H 9.651624 8.133072 10.353583 8.948772 10.033910 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327266 3.265166 0.000000 34 H 9.959629 2.608904 1.777350 0.000000 35 H 8.271469 3.056879 4.254524 4.738788 0.000000 36 H 9.999293 2.498745 4.718844 4.533598 1.773681 37 H 9.061962 2.475385 4.855801 4.874971 1.772259 38 H 8.700257 4.038326 2.603664 3.470057 3.477679 39 H 10.548648 4.311491 4.531879 4.585639 3.549693 40 H 13.927015 4.477940 6.132911 4.635490 6.447297 41 H 13.026652 5.789062 6.596795 6.113126 5.568041 42 H 11.771201 4.910175 3.575962 2.545158 6.840907 43 H 6.623871 5.149573 4.681484 5.390036 5.915655 44 H 11.009833 6.969151 4.770591 5.190582 7.126344 45 H 4.580013 6.836094 5.939889 7.091056 6.682278 46 H 4.595033 5.574945 4.423406 5.960553 3.854216 47 H 2.673218 8.949865 7.714375 9.121516 8.182255 48 H 2.673265 8.047481 6.637811 8.294725 6.107484 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163259 4.707229 2.416139 0.000000 40 H 4.955245 6.143330 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428786 7.184710 4.526899 5.369519 4.672756 43 H 6.811778 5.584845 6.680566 8.355614 9.334172 44 H 7.266025 8.341989 3.683773 4.666418 7.111652 45 H 7.984727 6.706438 7.484881 9.329380 11.167903 46 H 5.552107 4.969908 4.337148 6.019864 9.470255 47 H 9.723143 8.514005 8.835228 10.768345 13.269622 48 H 7.863730 7.240198 6.406070 8.085254 11.896566 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484357 7.601745 0.000000 44 H 5.792652 4.165204 9.321243 0.000000 45 H 11.664992 9.218059 2.253668 10.135865 0.000000 46 H 8.490708 7.914095 4.778583 7.370161 4.288527 47 H 13.215804 11.090449 4.696739 11.287906 2.452412 48 H 10.533798 10.054220 6.327493 8.902328 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991424666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1632 757. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000594 -0.000002951 -0.000002128 2 9 0.000000423 -0.000002146 -0.000000366 3 9 -0.000000219 0.000001311 0.000000384 4 8 -0.000000286 0.000001371 0.000000563 5 7 -0.000000114 -0.000000930 0.000003101 6 7 0.000000220 -0.000000240 -0.000001423 7 7 -0.000000015 0.000000457 0.000003311 8 7 0.000000134 -0.000001155 0.000005211 9 7 -0.000000539 0.000002130 -0.000000582 10 6 -0.000000012 0.000000095 0.000000144 11 6 0.000000084 -0.000000369 -0.000001486 12 6 0.000000215 -0.000001267 0.000001279 13 6 -0.000000098 0.000000437 0.000000134 14 6 -0.000000087 0.000000956 -0.000002700 15 6 0.000000212 -0.000000998 -0.000001464 16 6 0.000000037 -0.000000739 -0.000000032 17 6 -0.000000368 0.000001880 0.000000593 18 6 0.000000135 -0.000001149 -0.000001700 19 6 0.000000179 -0.000000447 0.000000052 20 6 -0.000000477 0.000002179 0.000000647 21 6 0.000000110 -0.000001593 0.000003886 22 6 0.000000624 -0.000002613 -0.000001847 23 6 -0.000000238 0.000001034 0.000000219 24 6 0.000000235 -0.000000432 -0.000001349 25 6 -0.000000341 0.000000352 0.000005070 26 6 0.000000251 -0.000001231 -0.000001710 27 6 -0.000000228 0.000001031 -0.000000923 28 6 0.000000074 -0.000000663 -0.000001208 29 6 -0.000000461 0.000001698 -0.000000767 30 6 -0.000000273 0.000000908 -0.000001070 31 6 0.000000162 0.000001773 -0.000000956 32 1 0.000000326 -0.000001242 -0.000001869 33 1 0.000000228 -0.000001321 0.000001368 34 1 0.000000383 -0.000002319 0.000000971 35 1 -0.000000299 0.000001927 -0.000002276 36 1 -0.000000168 0.000001482 -0.000002582 37 1 -0.000000018 0.000000669 -0.000003797 38 1 -0.000000319 0.000001529 0.000001728 39 1 -0.000000524 0.000002767 0.000000800 40 1 0.000000252 -0.000001373 -0.000000257 41 1 -0.000000677 0.000003331 0.000000855 42 1 0.000000433 -0.000002742 0.000003432 43 1 0.000000754 -0.000003558 -0.000002169 44 1 -0.000000389 0.000001160 0.000005816 45 1 0.000000525 -0.000002356 -0.000002157 46 1 -0.000000269 0.000001635 -0.000000643 47 1 0.000000346 -0.000001157 -0.000001758 48 1 -0.000000514 0.000002875 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005816 RMS 0.000001589 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 0.000000087 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= 1.64D-11 DEPred=-1.84D-11 R=-8.91D-01 Trust test=-8.91D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.55731926D-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: 0.32551 0.67449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74480 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 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-0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61528 0.00000 -0.00000 0.00000 -0.00000 2.61528 R35 2.04535 0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 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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=-3.023561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742084 2.564953 2 9 0 -3.544091 -1.096325 1.742062 3 9 0 -7.012067 -1.095455 -1.396302 4 8 0 -0.865235 0.259273 -1.277710 5 7 0 -2.115872 2.041380 0.698019 6 7 0 1.541444 -1.027593 0.241450 7 7 0 -1.825215 2.732965 -0.428545 8 7 0 -3.466570 3.760632 0.715373 9 7 0 8.631470 0.989059 -1.646310 10 6 0 -1.554565 -0.222009 -0.147396 11 6 0 -0.891108 -1.573626 0.259079 12 6 0 -1.418865 0.803647 1.001176 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807394 -2.533715 -0.931457 15 6 0 0.474803 -1.398867 0.874052 16 6 0 -3.958745 -0.882453 0.470405 17 6 0 -3.520403 -0.262408 -1.771217 18 6 0 2.647327 -0.984036 1.066486 19 6 0 -5.295153 -1.103966 0.198065 20 6 0 -4.854921 -0.471501 -2.097405 21 6 0 -3.096825 2.668744 1.361343 22 6 0 2.403778 -1.338308 2.362187 23 6 0 -5.719130 -0.888640 -1.101625 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662901 3.751180 -0.373849 26 6 0 5.124079 -0.627857 1.248175 27 6 0 4.002233 -0.102835 -0.818215 28 6 0 6.330480 -0.227821 0.702104 29 6 0 5.204178 0.298839 -1.375163 30 6 0 6.375560 0.238887 -0.615457 31 6 0 7.623713 0.653815 -1.186135 32 1 0 -1.536247 -2.013698 1.023174 33 1 0 -0.361592 1.030400 1.145500 34 1 0 -1.833005 0.414632 1.929557 35 1 0 -0.149580 -2.126529 -1.698761 36 1 0 -1.795148 -2.698583 -1.365891 37 1 0 -0.410386 -3.497908 -0.606883 38 1 0 -1.056865 1.213268 -1.356944 39 1 0 -2.821399 0.056178 -2.533925 40 1 0 -5.975926 -1.431735 0.973052 41 1 0 -5.224426 -0.316780 -3.103694 42 1 0 -3.499194 2.303505 2.295348 43 1 0 3.089950 -1.379092 3.194272 44 1 0 -2.689084 4.508827 -1.144013 45 1 0 5.108134 -0.995765 2.267452 46 1 0 3.089281 -0.059074 -1.398378 47 1 0 7.239640 -0.277954 1.289827 48 1 0 5.240097 0.660206 -2.396375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417719 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623206 4.258278 6.295466 0.000000 5 N 5.099199 3.602087 6.180504 2.939983 0.000000 6 N 2.557090 5.302757 8.709155 3.123456 4.796146 7 N 5.967290 4.725414 6.518956 2.786000 1.353484 8 N 7.173804 4.964890 6.372700 4.795710 2.186438 9 N 9.345743 12.809145 15.783788 9.531835 11.050278 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690727 2.945402 6.374825 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086967 6.386128 2.814964 5.029791 15 C 1.746878 4.122679 7.829418 3.029061 4.310208 16 C 5.222987 1.354544 3.585072 3.732191 3.463638 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229179 9.969033 4.402177 5.654819 19 C 6.521435 2.334567 2.343047 4.864207 4.500109 20 C 7.398969 4.104898 2.352476 4.138058 4.650952 21 C 5.973842 3.810609 6.091217 4.213091 1.340094 22 C 1.716314 5.985002 10.141171 5.146607 5.883790 23 C 7.483047 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608312 11.130766 5.192952 6.600619 25 C 7.102590 5.362078 6.591701 4.030134 2.090827 26 C 4.703768 8.694858 12.429721 6.560411 7.735916 27 C 4.972219 8.030507 11.074036 4.902500 6.657915 28 C 6.076777 9.967094 13.534387 7.478986 8.745865 29 C 6.288669 9.391261 12.295574 6.070324 7.804977 30 C 6.760816 10.283004 13.476600 7.271046 8.779444 31 C 8.190626 11.677208 14.741444 8.498605 10.016731 32 H 2.769235 2.321596 6.056536 3.303138 4.109179 33 H 3.306466 3.873906 7.430265 2.592342 2.073601 34 H 3.422976 2.290407 6.337538 3.353696 2.059856 35 H 4.374096 4.941993 6.946101 2.526163 5.194452 36 H 4.778499 3.909655 5.457764 3.101843 5.179753 37 H 3.805960 4.594045 7.069452 3.843606 5.940973 38 H 5.231915 4.596123 6.387189 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333646 3.858012 40 H 6.916770 2.572489 2.607779 5.834775 5.199826 41 H 8.356732 5.187732 2.591753 4.761155 5.447664 42 H 5.871812 3.444850 6.125478 4.887060 2.129260 43 H 2.452043 6.797012 11.099755 6.190828 6.710551 44 H 8.040143 6.362248 7.082359 4.626338 3.132084 45 H 4.433534 8.668745 12.662239 7.058643 7.992099 46 H 4.901233 7.412144 10.154374 3.969144 5.991695 47 H 6.775762 10.824191 14.525658 8.518795 9.656872 48 H 7.110884 9.867827 12.417649 6.219907 8.098963 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670821 12.634150 0.000000 10 C 3.222645 2.980633 4.501285 10.366714 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562872 2.435466 3.608121 10.394845 1.545835 13 C 4.666825 3.413785 4.407100 11.812877 1.534895 14 C 3.026739 5.387653 7.028660 10.100154 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506865 4.293171 4.675519 12.903355 2.568647 17 C 5.500784 3.694414 4.729786 12.216783 2.550087 18 C 1.380420 6.004569 7.746928 6.860200 4.439605 19 C 6.837162 5.211061 5.222608 14.203286 3.858651 20 C 6.833225 4.715169 5.267844 13.572748 3.841500 21 C 6.035777 2.196546 1.321441 12.223757 3.607120 22 C 2.310344 6.499833 7.948092 7.763302 4.817947 23 C 7.385059 5.360190 5.476425 14.483168 4.324182 24 C 2.458987 6.711193 8.584835 5.385874 5.546773 25 C 6.394668 1.319648 1.353654 11.696636 4.131092 26 C 3.742801 7.899317 9.661365 4.826413 6.834956 27 C 2.834351 6.492515 8.547589 4.827817 5.598411 28 C 4.877161 8.749856 10.577812 3.505768 7.930676 29 C 4.217639 7.498894 9.567456 3.506602 6.889071 30 C 5.070201 8.573685 10.537615 2.591244 7.957286 31 C 6.469863 9.704589 11.673150 1.157465 9.278300 32 H 3.325008 4.972103 6.096210 10.932757 2.140261 33 H 2.945198 2.741995 4.156929 9.416533 2.159467 34 H 4.039385 3.306868 3.916438 11.073484 2.190109 35 H 2.798506 5.294893 7.175593 9.317536 2.829825 36 H 4.063077 5.511918 6.989046 11.063079 2.770564 37 H 3.260638 6.391974 7.985927 10.147337 3.500255 38 H 3.785172 1.939527 4.073111 9.695249 1.941837 39 H 5.283149 3.548267 4.969624 11.525031 2.716206 40 H 7.563692 6.044635 5.772689 15.036534 4.718821 41 H 7.581045 5.292637 5.856673 13.993393 4.713444 42 H 6.381438 3.225869 2.149558 12.822537 4.015819 43 H 3.352698 7.361567 8.691930 7.729672 5.837560 44 H 7.104141 2.100440 2.149791 11.865750 4.966004 45 H 4.102070 8.321248 9.927629 5.627696 7.128938 46 H 2.454152 5.734835 7.876375 5.645876 4.812152 47 H 5.842131 9.705155 11.457012 3.487609 8.911049 48 H 4.846320 7.621503 9.752008 3.488862 7.211355 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481737 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442296 5.911485 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816900 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906921 2.534532 3.630155 6.128948 5.435020 22 C 3.915956 4.588346 6.198472 4.752758 2.437038 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943723 5.557893 7.046801 5.336506 3.586238 25 C 5.647424 3.482280 4.228029 6.576757 6.158363 26 C 6.168895 6.702263 8.340921 6.600414 4.727599 27 C 5.221931 5.789663 7.053494 5.390223 4.121434 28 C 7.359266 7.823408 9.441740 7.676907 5.974099 29 C 6.582505 7.054538 8.321402 6.660272 5.505284 30 C 7.540191 7.980321 9.436517 7.705972 6.302365 31 C 8.919211 9.304569 10.739044 9.017138 7.717823 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149145 2.583521 34 H 2.762397 1.088455 2.830494 4.234387 3.119111 35 H 2.165342 4.181708 3.547714 1.089622 2.745672 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734205 3.779306 3.761197 39 H 3.766053 3.875920 2.128357 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617405 6.451573 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097122 2.872668 3.943439 6.407555 5.614294 43 H 4.949952 5.468403 7.200695 5.791725 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352826 6.887892 8.610006 6.898680 4.855081 46 H 4.569959 5.179337 6.204821 4.639605 3.714092 47 H 8.297607 8.730573 10.426649 8.647388 6.869668 48 H 7.045077 7.477012 8.566720 6.994230 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827459 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761340 4.310917 6.813591 4.518762 4.991490 22 C 6.653446 7.303321 1.365162 8.000742 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807562 1.474510 9.259002 9.174064 25 C 4.884929 4.335532 7.259157 5.552322 5.060299 26 C 9.119619 9.163916 2.508820 10.482835 10.526054 27 C 8.102192 7.584439 2.482817 9.406193 8.956641 28 C 10.312632 10.156692 3.777598 11.669491 11.532988 29 C 9.421291 8.751580 3.760971 10.708822 10.114372 30 C 10.451525 9.975829 4.268981 11.775849 11.350089 31 C 11.800745 11.197013 5.702743 13.111175 12.562367 32 H 2.730158 3.848702 4.308639 3.954465 4.809364 33 H 4.129682 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123278 4.772268 4.158206 5.112106 35 H 4.556616 3.852615 4.095677 5.578576 5.003826 36 H 3.369193 3.012597 5.347122 4.151963 3.854507 37 H 4.537842 4.636415 4.297595 5.499078 5.579847 38 H 4.018975 2.901424 4.941882 5.074516 4.220422 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700261 4.808462 7.077977 4.385764 5.369816 43 H 7.572992 8.342651 2.208949 8.908586 9.588876 44 H 5.769254 4.883561 7.970893 6.332158 5.513935 45 H 9.243945 9.555120 2.738253 10.607661 10.889871 46 H 7.337913 6.623313 2.669538 8.598789 7.985554 47 H 11.244586 11.186991 4.651642 12.609334 12.561418 48 H 9.757916 8.831103 4.627893 10.992494 10.162654 21 22 23 24 25 21 C 0.000000 22 C 6.878574 0.000000 23 C 5.059415 8.842049 0.000000 24 C 7.796838 2.536422 9.799524 0.000000 25 C 2.090657 7.685051 5.603403 7.941575 0.000000 26 C 8.857971 3.024203 11.097962 1.399388 9.079867 27 C 7.926458 3.767812 9.757187 1.398642 7.711997 28 C 9.884268 4.405457 12.201771 2.419770 9.892978 29 C 9.056023 4.948765 10.991068 2.419813 8.649405 30 C 9.976874 5.208548 12.156858 2.794630 9.699915 31 C 11.201764 6.618676 13.431968 4.228410 10.773482 32 H 4.947224 4.215792 4.824628 5.691174 6.037784 33 H 3.195662 3.839059 6.118456 4.637744 3.873898 34 H 2.645964 4.605464 5.097896 6.031636 4.138473 35 H 6.406647 4.861299 5.736622 4.900058 6.528372 36 H 6.159575 5.777533 4.329361 6.398921 6.583053 37 H 7.008457 4.625880 5.935977 5.362747 7.594564 38 H 3.697151 5.684938 5.120539 5.623558 3.160193 39 H 4.698348 7.295134 3.367642 7.440020 4.283000 40 H 5.025328 8.494578 2.159903 9.968122 6.297054 41 H 5.777248 9.439749 2.140102 9.853661 5.528269 42 H 1.080585 6.936307 5.163073 8.177375 3.149565 43 H 7.617138 1.079287 9.813010 2.940814 8.493908 44 H 3.135119 8.509975 6.189962 8.513124 1.080679 45 H 9.031667 2.727610 11.339833 2.159959 9.481506 46 H 7.302393 4.030906 8.852364 2.142500 6.975334 47 H 10.748519 5.065558 13.191729 3.402125 10.819522 48 H 9.362635 5.889201 11.143606 3.402376 8.723652 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073279 7.518855 8.387845 33 H 5.731749 4.917658 6.823749 6.153594 7.008330 34 H 7.067679 6.470550 8.280210 7.775379 8.595844 35 H 6.224302 4.701940 7.166618 5.886412 7.024684 36 H 7.680948 6.375538 8.741115 7.614144 8.715065 37 H 6.504516 5.571569 7.605668 6.821207 7.746791 38 H 6.955606 5.255171 7.803158 6.327493 7.532607 39 H 8.826257 7.037819 9.711304 8.112428 9.396699 40 H 11.132477 10.224396 12.368122 11.554381 12.564775 41 H 11.230632 9.507913 12.165848 10.588795 11.876859 42 H 9.167895 8.470900 10.274654 9.656087 10.499819 43 H 2.913645 4.308264 4.247041 5.307084 5.284612 44 H 9.651612 8.133098 10.353575 8.948799 10.033919 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265167 0.000000 34 H 9.959632 2.608905 1.777350 0.000000 35 H 8.271467 3.056879 4.254524 4.738789 0.000000 36 H 9.999292 2.498745 4.718843 4.533599 1.773681 37 H 9.061958 2.475385 4.855801 4.874971 1.772259 38 H 8.700264 4.038326 2.603665 3.470058 3.477679 39 H 10.548653 4.311491 4.531879 4.585639 3.549694 40 H 13.927017 4.477940 6.132911 4.635490 6.447297 41 H 13.026656 5.789061 6.596795 6.113126 5.568042 42 H 11.771205 4.910176 3.575960 2.545158 6.840908 43 H 6.623872 5.149572 4.681481 5.390032 5.915656 44 H 11.009844 6.969151 4.770592 5.190581 7.126344 45 H 4.580013 6.836097 5.939868 7.091037 6.682292 46 H 4.595033 5.574942 4.423437 5.960575 3.854195 47 H 2.673218 8.949867 7.714360 9.121504 8.182265 48 H 2.673265 8.047479 6.637834 8.294743 6.107468 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163259 4.707229 2.416138 0.000000 40 H 4.955246 6.143330 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770823 2.497653 4.292754 42 H 6.428789 7.184711 4.526899 5.369522 4.672760 43 H 6.811778 5.584846 6.680567 8.355614 9.334169 44 H 7.266025 8.341989 3.683774 4.666417 7.111651 45 H 7.984740 6.706458 7.484871 9.329379 11.167898 46 H 5.552091 4.969880 4.337176 6.019874 9.470262 47 H 9.723152 8.514018 8.835222 10.768344 13.269618 48 H 7.863716 7.240176 6.406093 8.085263 11.896572 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484356 7.601738 0.000000 44 H 5.792650 4.165204 9.321242 0.000000 45 H 11.664992 9.218029 2.253664 10.135839 0.000000 46 H 8.490715 7.914126 4.778585 7.370205 4.288528 47 H 13.215804 11.090427 4.696738 11.287888 2.452412 48 H 10.533805 10.054248 6.327496 8.902371 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990358960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2338 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000562 -0.000002984 -0.000002228 2 9 0.000000391 -0.000002119 -0.000000461 3 9 -0.000000190 0.000001311 0.000000402 4 8 -0.000000306 0.000001384 0.000000511 5 7 -0.000000001 -0.000000982 0.000002973 6 7 0.000000237 -0.000000287 -0.000001394 7 7 -0.000000016 0.000000392 0.000003512 8 7 0.000000059 -0.000001002 0.000005071 9 7 -0.000000375 0.000002193 -0.000000672 10 6 0.000000085 0.000000178 0.000000206 11 6 0.000000144 -0.000000403 -0.000001415 12 6 0.000000148 -0.000001088 0.000001289 13 6 -0.000000121 0.000000441 0.000000028 14 6 -0.000000068 0.000000915 -0.000002733 15 6 0.000000189 -0.000000958 -0.000001397 16 6 -0.000000011 -0.000000811 0.000000227 17 6 -0.000000422 0.000001890 0.000000508 18 6 0.000000026 -0.000001192 -0.000001744 19 6 0.000000246 -0.000000437 0.000000105 20 6 -0.000000477 0.000002167 0.000000676 21 6 0.000000241 -0.000001747 0.000003847 22 6 0.000000656 -0.000002571 -0.000001792 23 6 -0.000000271 0.000001058 0.000000080 24 6 0.000000207 -0.000000421 -0.000001395 25 6 -0.000000387 0.000000345 0.000005119 26 6 0.000000424 -0.000001262 -0.000001702 27 6 -0.000000185 0.000001137 -0.000001031 28 6 0.000000117 -0.000000647 -0.000001419 29 6 -0.000000307 0.000001740 -0.000000597 30 6 -0.000000141 0.000000959 -0.000001149 31 6 -0.000000361 0.000001591 -0.000000692 32 1 0.000000325 -0.000001234 -0.000001876 33 1 0.000000194 -0.000001346 0.000001362 34 1 0.000000383 -0.000002338 0.000000952 35 1 -0.000000297 0.000001939 -0.000002273 36 1 -0.000000181 0.000001483 -0.000002587 37 1 -0.000000030 0.000000676 -0.000003790 38 1 -0.000000302 0.000001512 0.000001735 39 1 -0.000000502 0.000002757 0.000000819 40 1 0.000000238 -0.000001372 -0.000000255 41 1 -0.000000678 0.000003320 0.000000869 42 1 0.000000373 -0.000002749 0.000003498 43 1 0.000000777 -0.000003554 -0.000002156 44 1 -0.000000387 0.000001165 0.000005809 45 1 0.000000518 -0.000002441 -0.000002156 46 1 -0.000000281 0.000001694 -0.000000599 47 1 0.000000306 -0.000001234 -0.000001792 48 1 -0.000000549 0.000002931 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005809 RMS 0.000001592 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 0.000000045 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.36D-12 DEPred=-3.02D-11 R=-4.51D-02 Trust test=-4.51D-02 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.51466046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73658 0.26342 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 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 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0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D102 0.01305 0.00000 0.00000 -0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 -0.00000 0.00000 -3.12923 D105 3.13694 -0.00000 -0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.211843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742084 2.564954 2 9 0 -3.544093 -1.096324 1.742062 3 9 0 -7.012066 -1.095456 -1.396305 4 8 0 -0.865235 0.259273 -1.277708 5 7 0 -2.115873 2.041380 0.698019 6 7 0 1.541444 -1.027593 0.241451 7 7 0 -1.825213 2.732966 -0.428545 8 7 0 -3.466572 3.760631 0.715370 9 7 0 8.631469 0.989060 -1.646312 10 6 0 -1.554565 -0.222009 -0.147395 11 6 0 -0.891108 -1.573625 0.259081 12 6 0 -1.418866 0.803648 1.001177 13 6 0 -3.034125 -0.459186 -0.479893 14 6 0 -0.807394 -2.533716 -0.931454 15 6 0 0.474803 -1.398867 0.874054 16 6 0 -3.958746 -0.882453 0.470405 17 6 0 -3.520401 -0.262409 -1.771217 18 6 0 2.647327 -0.984036 1.066486 19 6 0 -5.295154 -1.103966 0.198064 20 6 0 -4.854920 -0.471502 -2.097406 21 6 0 -3.096827 2.668744 1.361340 22 6 0 2.403779 -1.338308 2.362188 23 6 0 -5.719129 -0.888640 -1.101626 24 6 0 3.943463 -0.568811 0.499211 25 6 0 -2.662900 3.751180 -0.373850 26 6 0 5.124081 -0.627864 1.248173 27 6 0 4.002231 -0.102829 -0.818213 28 6 0 6.330481 -0.227827 0.702101 29 6 0 5.204176 0.298846 -1.375161 30 6 0 6.375560 0.238887 -0.615458 31 6 0 7.623712 0.653816 -1.186137 32 1 0 -1.536247 -2.013697 1.023177 33 1 0 -0.361593 1.030401 1.145502 34 1 0 -1.833007 0.414633 1.929558 35 1 0 -0.149579 -2.126530 -1.698758 36 1 0 -1.795148 -2.698584 -1.365888 37 1 0 -0.410386 -3.497909 -0.606879 38 1 0 -1.056863 1.213268 -1.356942 39 1 0 -2.821397 0.056177 -2.533925 40 1 0 -5.975927 -1.431735 0.973051 41 1 0 -5.224424 -0.316782 -3.103696 42 1 0 -3.499198 2.303505 2.295344 43 1 0 3.089952 -1.379091 3.194272 44 1 0 -2.689082 4.508827 -1.144015 45 1 0 5.108137 -0.995777 2.267448 46 1 0 3.089278 -0.059063 -1.398374 47 1 0 7.239643 -0.277965 1.289822 48 1 0 5.240094 0.660217 -2.396372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623206 4.258279 6.295465 0.000000 5 N 5.099201 3.602087 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123455 4.796147 7 N 5.967292 4.725415 6.518958 2.786000 1.353484 8 N 7.173807 4.964889 6.372698 4.795709 2.186438 9 N 9.345743 12.809146 15.783786 9.531833 11.050278 10 C 3.869018 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690729 2.945402 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386128 2.814964 5.029791 15 C 1.746878 4.122681 7.829419 3.029061 4.310208 16 C 5.222989 1.354544 3.585071 3.732191 3.463638 17 C 6.261879 3.610971 3.609189 2.750566 3.657496 18 C 2.535245 6.229181 9.969033 4.402177 5.654820 19 C 6.521437 2.334567 2.343047 4.864207 4.500109 20 C 7.398970 4.104898 2.352476 4.138058 4.650952 21 C 5.973845 3.810608 6.091215 4.213091 1.340094 22 C 1.716314 5.985005 10.141172 5.146607 5.883792 23 C 7.483049 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608314 11.130766 5.192952 6.600620 25 C 7.102591 5.362078 6.591702 4.030133 2.090827 26 C 4.703768 8.694861 12.429721 6.560411 7.735921 27 C 4.972218 8.030507 11.074034 4.902497 6.657912 28 C 6.076777 9.967096 13.534387 7.478986 8.745868 29 C 6.288669 9.391261 12.295572 6.070322 7.804974 30 C 6.760816 10.283005 13.476599 7.271045 8.779444 31 C 8.190626 11.677209 14.741442 8.498604 10.016731 32 H 2.769235 2.321597 6.056537 3.303138 4.109178 33 H 3.306468 3.873906 7.430265 2.592343 2.073600 34 H 3.422979 2.290406 6.337537 3.353696 2.059856 35 H 4.374095 4.941993 6.946100 2.526164 5.194452 36 H 4.778498 3.909654 5.457762 3.101843 5.179752 37 H 3.805958 4.594045 7.069451 3.843607 5.940974 38 H 5.231915 4.596124 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916773 2.572489 2.607779 5.834775 5.199826 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871816 3.444848 6.125475 4.887060 2.129260 43 H 2.452043 6.797015 11.099757 6.190828 6.710553 44 H 8.040144 6.362249 7.082361 4.626338 3.132084 45 H 4.433534 8.668749 12.662240 7.058644 7.992106 46 H 4.901233 7.412143 10.154372 3.969140 5.991688 47 H 6.775762 10.824194 14.525659 8.518796 9.656877 48 H 7.110883 9.867827 12.417646 6.219904 8.098957 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670819 12.634150 0.000000 10 C 3.222645 2.980633 4.501284 10.366713 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562873 2.435466 3.608121 10.394846 1.545835 13 C 4.666825 3.413786 4.407099 11.812876 1.534895 14 C 3.026739 5.387653 7.028660 10.100154 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293172 4.675518 12.903355 2.568647 17 C 5.500783 3.694415 4.729785 12.216781 2.550087 18 C 1.380420 6.004569 7.746929 6.860200 4.439605 19 C 6.837162 5.211063 5.222607 14.203285 3.858652 20 C 6.833224 4.715170 5.267843 13.572745 3.841501 21 C 6.035778 2.196546 1.321441 12.223758 3.607119 22 C 2.310345 6.499833 7.948094 7.763301 4.817948 23 C 7.385058 5.360192 5.476424 14.483167 4.324182 24 C 2.458987 6.711192 8.584836 5.385874 5.546773 25 C 6.394668 1.319648 1.353654 11.696634 4.131092 26 C 3.742801 7.899319 9.661370 4.826413 6.834957 27 C 2.834351 6.492510 8.547585 4.827817 5.598409 28 C 4.877161 8.749857 10.577817 3.505768 7.930676 29 C 4.217639 7.498889 9.567452 3.506602 6.889070 30 C 5.070201 8.573683 10.537615 2.591244 7.957285 31 C 6.469863 9.704587 11.673150 1.157465 9.278299 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945199 2.741995 4.156929 9.416534 2.159467 34 H 4.039386 3.306868 3.916438 11.073485 2.190109 35 H 2.798506 5.294893 7.175592 9.317535 2.829826 36 H 4.063077 5.511919 6.989045 11.063079 2.770564 37 H 3.260638 6.391975 7.985926 10.147338 3.500255 38 H 3.785171 1.939527 4.073111 9.695246 1.941837 39 H 5.283148 3.548268 4.969623 11.525028 2.716206 40 H 7.563692 6.044636 5.772688 15.036534 4.718822 41 H 7.581044 5.292639 5.856672 13.993390 4.713444 42 H 6.381440 3.225870 2.149558 12.822540 4.015819 43 H 3.352698 7.361567 8.691933 7.729671 5.837561 44 H 7.104141 2.100440 2.149791 11.865747 4.966004 45 H 4.102069 8.321253 9.927638 5.627696 7.128940 46 H 2.454153 5.734826 7.876366 5.645876 4.812149 47 H 5.842131 9.705159 11.457019 3.487609 8.911050 48 H 4.846321 7.621495 9.752001 3.488862 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442297 5.911485 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906920 2.534532 3.630153 6.128947 5.435020 22 C 3.915956 4.588348 6.198473 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557894 7.046801 5.336506 3.586238 25 C 5.647425 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702267 8.340922 6.600412 4.727599 27 C 5.221932 5.789661 7.053492 5.390225 4.121435 28 C 7.359265 7.823411 9.441741 7.676906 5.974099 29 C 6.582506 7.054537 8.321401 6.660274 5.505284 30 C 7.540191 7.980322 9.436517 7.705972 6.302365 31 C 8.919211 9.304569 10.739043 9.017138 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234387 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734205 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959477 40 H 5.136660 5.075878 3.422148 5.617405 6.451574 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943437 6.407554 5.614296 43 H 4.949952 5.468405 7.200696 5.791725 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998830 45 H 6.352825 6.887898 8.610008 6.898676 4.855080 46 H 4.569960 5.179332 6.204818 4.639609 3.714092 47 H 8.297606 8.730577 10.426650 8.647386 6.869668 48 H 7.045078 7.477008 8.566717 6.994233 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761338 4.310915 6.813593 4.518760 4.991489 22 C 6.653448 7.303322 1.365162 8.000744 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807561 1.474510 9.259002 9.174063 25 C 4.884929 4.335532 7.259157 5.552323 5.060300 26 C 9.119621 9.163916 2.508820 10.482836 10.526053 27 C 8.102191 7.584437 2.482817 9.406192 8.956638 28 C 10.312633 10.156691 3.777598 11.669492 11.532987 29 C 9.421290 8.751578 3.760971 10.708821 10.114370 30 C 10.451525 9.975827 4.268981 11.775849 11.350088 31 C 11.800745 11.197011 5.702743 13.111175 12.562365 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621851 5.458313 5.741267 34 H 2.886230 4.123278 4.772270 4.158206 5.112106 35 H 4.556616 3.852615 4.095675 5.578576 5.003825 36 H 3.369192 3.012596 5.347121 4.151962 3.854506 37 H 4.537841 4.636414 4.297594 5.499077 5.579846 38 H 4.018975 2.901425 4.941880 5.074517 4.220422 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700259 4.808460 7.077980 4.385761 5.369813 43 H 7.572994 8.342652 2.208949 8.908589 9.588877 44 H 5.769254 4.883562 7.970892 6.332159 5.513936 45 H 9.243947 9.555120 2.738253 10.607663 10.889872 46 H 7.337912 6.623309 2.669537 8.598787 7.985551 47 H 11.244588 11.186990 4.651642 12.609335 12.561417 48 H 9.757914 8.831100 4.627893 10.992492 10.162650 21 22 23 24 25 21 C 0.000000 22 C 6.878577 0.000000 23 C 5.059413 8.842050 0.000000 24 C 7.796840 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603403 7.941574 0.000000 26 C 8.857977 3.024203 11.097962 1.399388 9.079871 27 C 7.926455 3.767812 9.757185 1.398642 7.711992 28 C 9.884273 4.405457 12.201771 2.419770 9.892981 29 C 9.056020 4.948765 10.991066 2.419813 8.649400 30 C 9.976875 5.208547 12.156857 2.794630 9.699914 31 C 11.201765 6.618676 13.431967 4.228410 10.773480 32 H 4.947223 4.215793 4.824629 5.691174 6.037784 33 H 3.195662 3.839061 6.118456 4.637745 3.873898 34 H 2.645964 4.605467 5.097896 6.031638 4.138473 35 H 6.406647 4.861298 5.736621 4.900057 6.528372 36 H 6.159573 5.777533 4.329360 6.398921 6.583053 37 H 7.008456 4.625879 5.935976 5.362747 7.594564 38 H 3.697151 5.684938 5.120540 5.623556 3.160193 39 H 4.698347 7.295133 3.367642 7.440018 4.283000 40 H 5.025327 8.494581 2.159903 9.968123 6.297055 41 H 5.777246 9.439750 2.140102 9.853660 5.528270 42 H 1.080585 6.936311 5.163070 8.177378 3.149565 43 H 7.617141 1.079287 9.813012 2.940814 8.493909 44 H 3.135119 8.509975 6.189963 8.513123 1.080679 45 H 9.031676 2.727610 11.339834 2.159959 9.481512 46 H 7.302387 4.030906 8.852361 2.142500 6.975325 47 H 10.748526 5.065558 13.191729 3.402125 10.819527 48 H 9.362629 5.889200 11.143603 3.402376 8.723643 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518855 8.387845 33 H 5.731754 4.917657 6.823752 6.153592 7.008331 34 H 7.067684 6.470549 8.280214 7.775379 8.595845 35 H 6.224299 4.701942 7.166616 5.886413 7.024684 36 H 7.680946 6.375539 8.741113 7.614145 8.715065 37 H 6.504514 5.571572 7.605666 6.821210 7.746792 38 H 6.955607 5.255167 7.803158 6.327489 7.532604 39 H 8.826256 7.037816 9.711302 8.112425 9.396697 40 H 11.132479 10.224395 12.368124 11.554381 12.564775 41 H 11.230631 9.507911 12.165846 10.588792 11.876856 42 H 9.167903 8.470899 10.274661 9.656086 10.499822 43 H 2.913645 4.308263 4.247041 5.307083 5.284612 44 H 9.651615 8.133092 10.353576 8.948793 10.033917 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327272 3.265166 0.000000 34 H 9.959633 2.608904 1.777350 0.000000 35 H 8.271467 3.056879 4.254525 4.738789 0.000000 36 H 9.999291 2.498745 4.718844 4.533598 1.773681 37 H 9.061959 2.475384 4.855801 4.874971 1.772259 38 H 8.700262 4.038326 2.603664 3.470057 3.477679 39 H 10.548650 4.311492 4.531879 4.585639 3.549693 40 H 13.927017 4.477941 6.132911 4.635490 6.447297 41 H 13.026653 5.789062 6.596795 6.113126 5.568041 42 H 11.771208 4.910176 3.575961 2.545158 6.840908 43 H 6.623872 5.149573 4.681482 5.390035 5.915655 44 H 11.009841 6.969151 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939874 7.091044 6.682288 46 H 4.595034 5.574943 4.423432 5.960571 3.854199 47 H 2.673218 8.949867 7.714366 9.121509 8.182262 48 H 2.673265 8.047480 6.637831 8.294741 6.107471 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163258 4.707229 2.416139 0.000000 40 H 4.955245 6.143330 6.051619 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428787 7.184710 4.526899 5.369520 4.672758 43 H 6.811778 5.584846 6.680566 8.355614 9.334172 44 H 7.266025 8.341990 3.683773 4.666418 7.111652 45 H 7.984737 6.706453 7.484872 9.329378 11.167900 46 H 5.552094 4.969887 4.337169 6.019870 9.470261 47 H 9.723150 8.514015 8.835222 10.768343 13.269620 48 H 7.863719 7.240181 6.406087 8.085259 11.896571 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484357 7.601743 0.000000 44 H 5.792651 4.165204 9.321242 0.000000 45 H 11.664991 9.218040 2.253665 10.135845 0.000000 46 H 8.490712 7.914121 4.778585 7.370195 4.288528 47 H 13.215803 11.090436 4.696738 11.287892 2.452412 48 H 10.533801 10.054244 6.327495 8.902360 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989728272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2523 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3087 1981. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000546 -0.000002879 -0.000002150 2 9 0.000000412 -0.000002128 -0.000000475 3 9 -0.000000216 0.000001311 0.000000393 4 8 -0.000000283 0.000001421 0.000000533 5 7 0.000000065 -0.000000943 0.000002832 6 7 0.000000155 -0.000000214 -0.000001366 7 7 -0.000000171 0.000000299 0.000003684 8 7 -0.000000011 -0.000000875 0.000005074 9 7 -0.000000387 0.000002183 -0.000000644 10 6 0.000000066 0.000000173 0.000000222 11 6 0.000000156 -0.000000384 -0.000001433 12 6 0.000000123 -0.000001066 0.000001307 13 6 -0.000000120 0.000000416 0.000000109 14 6 -0.000000082 0.000000948 -0.000002695 15 6 0.000000262 -0.000001061 -0.000001500 16 6 0.000000057 -0.000000789 0.000000190 17 6 -0.000000431 0.000001886 0.000000493 18 6 0.000000096 -0.000001154 -0.000001705 19 6 0.000000178 -0.000000446 0.000000049 20 6 -0.000000454 0.000002181 0.000000658 21 6 0.000000361 -0.000001851 0.000003852 22 6 0.000000635 -0.000002653 -0.000001871 23 6 -0.000000248 0.000001049 0.000000151 24 6 0.000000154 -0.000000420 -0.000001419 25 6 -0.000000284 0.000000325 0.000005015 26 6 0.000000389 -0.000001227 -0.000001695 27 6 -0.000000173 0.000001080 -0.000000986 28 6 0.000000134 -0.000000594 -0.000001431 29 6 -0.000000332 0.000001701 -0.000000650 30 6 -0.000000151 0.000000938 -0.000001082 31 6 -0.000000299 0.000001618 -0.000000760 32 1 0.000000300 -0.000001236 -0.000001873 33 1 0.000000187 -0.000001363 0.000001361 34 1 0.000000396 -0.000002335 0.000000953 35 1 -0.000000292 0.000001931 -0.000002287 36 1 -0.000000191 0.000001474 -0.000002595 37 1 -0.000000017 0.000000670 -0.000003799 38 1 -0.000000305 0.000001482 0.000001726 39 1 -0.000000527 0.000002759 0.000000810 40 1 0.000000248 -0.000001372 -0.000000249 41 1 -0.000000668 0.000003326 0.000000875 42 1 0.000000365 -0.000002761 0.000003534 43 1 0.000000770 -0.000003562 -0.000002143 44 1 -0.000000410 0.000001186 0.000005812 45 1 0.000000516 -0.000002407 -0.000002133 46 1 -0.000000275 0.000001665 -0.000000618 47 1 0.000000290 -0.000001200 -0.000001780 48 1 -0.000000538 0.000002896 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000001589 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 0.000000042 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.82D-12 DEPred=-3.21D-12 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.98429608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 -0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D5 -2.81383 0.00000 0.00000 -0.00001 -0.00001 -2.81384 D6 -0.73248 -0.00000 0.00000 -0.00001 -0.00001 -0.73249 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38824 D8 3.11539 0.00000 0.00000 0.00000 0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 0.00000 0.00000 0.00001 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0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00001 -0.00001 0.01304 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D104 -3.12923 -0.00000 0.00000 -0.00001 -0.00001 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00287 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.678056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748001 -1.742086 2.564945 2 9 0 -3.544088 -1.096340 1.742056 3 9 0 -7.012069 -1.095451 -1.396302 4 8 0 -0.865239 0.259282 -1.277710 5 7 0 -2.115874 2.041377 0.698029 6 7 0 1.541445 -1.027594 0.241443 7 7 0 -1.825224 2.732965 -0.428534 8 7 0 -3.466566 3.760633 0.715401 9 7 0 8.631478 0.989045 -1.646309 10 6 0 -1.554567 -0.222008 -0.147399 11 6 0 -0.891108 -1.573626 0.259068 12 6 0 -1.418866 0.803643 1.001179 13 6 0 -3.034126 -0.459184 -0.479894 14 6 0 -0.807392 -2.533707 -0.931474 15 6 0 0.474803 -1.398869 0.874043 16 6 0 -3.958745 -0.882459 0.470402 17 6 0 -3.520406 -0.262398 -1.771217 18 6 0 2.647326 -0.984036 1.066482 19 6 0 -5.295153 -1.103972 0.198062 20 6 0 -4.854925 -0.471490 -2.097404 21 6 0 -3.096819 2.668742 1.361364 22 6 0 2.403774 -1.338309 2.362183 23 6 0 -5.719132 -0.888637 -1.101625 24 6 0 3.943464 -0.568812 0.499210 25 6 0 -2.662906 3.751183 -0.373828 26 6 0 5.124070 -0.627804 1.248194 27 6 0 4.002245 -0.102891 -0.818235 28 6 0 6.330472 -0.227771 0.702124 29 6 0 5.204192 0.298779 -1.375183 30 6 0 6.375564 0.238880 -0.615457 31 6 0 7.623719 0.653804 -1.186135 32 1 0 -1.536246 -2.013704 1.023160 33 1 0 -0.361593 1.030395 1.145503 34 1 0 -1.833005 0.414624 1.929559 35 1 0 -0.149579 -2.126515 -1.698776 36 1 0 -1.795146 -2.698575 -1.365908 37 1 0 -0.410382 -3.497902 -0.606906 38 1 0 -1.056872 1.213276 -1.356940 39 1 0 -2.821405 0.056194 -2.533924 40 1 0 -5.975924 -1.431747 0.973049 41 1 0 -5.224432 -0.316762 -3.103691 42 1 0 -3.499181 2.303501 2.295370 43 1 0 3.089945 -1.379096 3.194268 44 1 0 -2.689093 4.508833 -1.143990 45 1 0 5.108116 -0.995664 2.267488 46 1 0 3.089302 -0.059170 -1.398414 47 1 0 7.239624 -0.277862 1.289863 48 1 0 5.240120 0.660102 -2.396410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417710 0.000000 3 F 8.736607 4.677198 0.000000 4 O 4.623203 4.258278 6.295466 0.000000 5 N 5.099191 3.602090 6.180505 2.939983 0.000000 6 N 2.557090 5.302755 8.709157 3.123460 4.796148 7 N 5.967285 4.725414 6.518950 2.785997 1.353484 8 N 7.173793 4.964899 6.372710 4.795713 2.186438 9 N 9.345744 12.809147 15.783795 9.531843 11.050290 10 C 3.869013 2.879703 5.666303 1.408693 2.480469 11 C 2.834100 3.076583 6.358858 2.392050 3.842003 12 C 3.690719 2.945404 6.374825 2.407523 1.452483 13 C 5.022088 2.367086 4.131424 2.420078 2.912644 14 C 3.907794 4.086967 6.386131 2.814962 5.029791 15 C 1.746878 4.122676 7.829418 3.029062 4.310207 16 C 5.222980 1.354544 3.585072 3.732190 3.463640 17 C 6.261875 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229175 9.969034 4.402180 5.654817 19 C 6.521429 2.334567 2.343047 4.864207 4.500111 20 C 7.398965 4.104897 2.352476 4.138058 4.650951 21 C 5.973830 3.810619 6.091228 4.213094 1.340094 22 C 1.716313 5.984995 10.141168 5.146606 5.883783 23 C 7.483042 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608310 11.130769 5.192957 6.600621 25 C 7.102582 5.362082 6.591702 4.030134 2.090827 26 C 4.703768 8.694849 12.429719 6.560406 7.735890 27 C 4.972220 8.030516 11.074044 4.902518 6.657953 28 C 6.076778 9.967086 13.534388 7.478984 8.745845 29 C 6.288670 9.391269 12.295583 6.070342 7.805013 30 C 6.760817 10.283005 13.476605 7.271054 8.779452 31 C 8.190628 11.677209 14.741450 8.498613 10.016741 32 H 2.769235 2.321594 6.056535 3.303138 4.109180 33 H 3.306458 3.873907 7.430264 2.592342 2.073601 34 H 3.422967 2.290409 6.337538 3.353696 2.059856 35 H 4.374100 4.941992 6.946104 2.526162 5.194451 36 H 4.778501 3.909654 5.457766 3.101841 5.179753 37 H 3.805966 4.594044 7.069455 3.843605 5.940974 38 H 5.231913 4.596123 6.387186 0.976271 2.455634 39 H 6.478652 4.487161 4.492454 2.333646 3.858011 40 H 6.916763 2.572489 2.607779 5.834775 5.199828 41 H 8.356730 5.187732 2.591753 4.761155 5.447663 42 H 5.871797 3.444865 6.125496 4.887064 2.129260 43 H 2.452042 6.797004 11.099751 6.190828 6.710544 44 H 8.040136 6.362251 7.082357 4.626339 3.132084 45 H 4.433535 8.668729 12.662236 7.058632 7.992050 46 H 4.901235 7.412161 10.154387 3.969177 5.991763 47 H 6.775762 10.824178 14.525656 8.518788 9.656836 48 H 7.110885 9.867842 12.417662 6.219932 8.099020 6 7 8 9 10 6 N 0.000000 7 N 5.091673 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609140 10.670841 12.634162 0.000000 10 C 3.222647 2.980631 4.501288 10.366720 0.000000 11 C 2.493145 4.460056 5.941006 10.043773 1.559572 12 C 3.562874 2.435466 3.608121 10.394853 1.545835 13 C 4.666827 3.413781 4.407107 11.812883 1.534895 14 C 3.026738 5.387650 7.028664 10.100150 2.552841 15 C 1.294508 4.904986 6.494615 8.864854 2.558650 16 C 5.506866 4.293168 4.675529 12.903360 2.568646 17 C 5.500788 3.694407 4.729794 12.216792 2.550087 18 C 1.380420 6.004571 7.746924 6.860200 4.439606 19 C 6.837162 5.211057 5.222619 14.203291 3.858651 20 C 6.833228 4.715161 5.267853 13.572756 3.841500 21 C 6.035778 2.196546 1.321442 12.223764 3.607123 22 C 2.310344 6.499831 7.948081 7.763303 4.817944 23 C 7.385061 5.360184 5.476436 14.483175 4.324182 24 C 2.458988 6.711200 8.584834 5.385874 5.546775 25 C 6.394672 1.319648 1.353654 11.696654 4.131093 26 C 3.742804 7.899296 9.661329 4.826412 6.834950 27 C 2.834349 6.492561 8.547632 4.827818 5.598426 28 C 4.877163 8.749841 10.577783 3.505767 7.930672 29 C 4.217637 7.498939 9.567498 3.506603 6.889085 30 C 5.070202 8.573700 10.537621 2.591244 7.957291 31 C 6.469863 9.704607 11.673159 1.157465 9.278305 32 H 3.325008 4.972102 6.096214 10.932757 2.140261 33 H 2.945199 2.741998 4.156927 9.416541 2.159466 34 H 4.039386 3.306868 3.916438 11.073490 2.190109 35 H 2.798506 5.294889 7.175596 9.317533 2.829825 36 H 4.063077 5.511914 6.989053 11.063076 2.770564 37 H 3.260635 6.391971 7.985931 10.147328 3.500255 38 H 3.785179 1.939525 4.073113 9.695264 1.941837 39 H 5.283154 3.548260 4.969629 11.525042 2.716207 40 H 7.563691 6.044632 5.772701 15.036538 4.718821 41 H 7.581048 5.292628 5.856681 13.993403 4.713444 42 H 6.381436 3.225869 2.149558 12.822540 4.015824 43 H 3.352698 7.361565 8.691918 7.729674 5.837558 44 H 7.104146 2.100441 2.149790 11.865773 4.966004 45 H 4.102075 8.321203 9.927563 5.627695 7.128925 46 H 2.454147 5.734915 7.876453 5.645877 4.812179 47 H 5.842134 9.705124 11.456961 3.487609 8.911040 48 H 4.846317 7.621574 9.752079 3.488863 7.211376 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823990 4.481735 17 C 3.571356 3.638557 1.393810 3.636545 4.924496 18 C 3.676962 4.442294 5.911485 4.281166 2.220130 19 C 4.429437 4.394268 2.446961 4.843552 5.816899 20 C 4.741256 4.799342 2.435528 4.689846 6.172158 21 C 4.906924 2.534532 3.630163 6.128952 5.435018 22 C 3.915956 4.588340 6.198469 4.752761 2.437038 23 C 5.062659 5.077193 2.789307 5.182702 6.521383 24 C 4.943723 5.557894 7.046803 5.336506 3.586238 25 C 5.647425 3.482280 4.228030 6.576757 6.158363 26 C 6.168899 6.702243 8.340917 6.600429 4.727601 27 C 5.221929 5.789691 7.053506 5.390204 4.121433 28 C 7.359268 7.823393 9.441738 7.676918 5.974101 29 C 6.582503 7.054564 8.321414 6.660255 5.505283 30 C 7.540192 7.980327 9.436522 7.705969 6.302366 31 C 8.919211 9.304576 10.739049 9.017134 7.717823 32 H 1.092570 2.819877 2.630466 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149144 2.583520 34 H 2.762398 1.088455 2.830494 4.234388 3.119110 35 H 2.165342 4.181707 3.547715 1.089622 2.745673 36 H 2.173325 4.243844 2.708314 1.091592 3.443731 37 H 2.164219 4.701730 4.016712 1.092077 2.717112 38 H 3.225799 2.420654 2.734203 3.779305 3.761199 39 H 3.766054 3.875919 2.128357 3.651258 4.959479 40 H 5.136658 5.075878 3.422148 5.617406 6.451571 41 H 5.627215 5.708555 3.420823 5.398482 7.033818 42 H 5.097126 2.872668 3.943450 6.407561 5.614292 43 H 4.949951 5.468397 7.200691 5.791727 3.496112 44 H 6.495970 4.465832 5.024068 7.292690 6.998831 45 H 6.352832 6.887854 8.609996 6.898708 4.855085 46 H 4.569954 5.179389 6.204842 4.639567 3.714089 47 H 8.297610 8.730546 10.426642 8.647407 6.869670 48 H 7.045073 7.477053 8.566738 6.994202 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633687 6.827461 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158226 2.421363 0.000000 21 C 3.761350 4.310924 6.813585 4.518773 4.991499 22 C 6.653441 7.303320 1.365162 8.000738 8.563177 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807566 1.474510 9.259003 9.174068 25 C 4.884931 4.335531 7.259157 5.552324 5.060298 26 C 9.119612 9.163915 2.508820 10.482830 10.526053 27 C 8.102202 7.584451 2.482817 9.406202 8.956651 28 C 10.312627 10.156693 3.777599 11.669488 11.532990 29 C 9.421301 8.751593 3.760971 10.708831 10.114383 30 C 10.451528 9.975835 4.268981 11.775853 11.350096 31 C 11.800749 11.197021 5.702744 13.111180 12.562374 32 H 2.730157 3.848702 4.308639 3.954463 4.809363 33 H 4.129682 4.489618 3.621847 5.458313 5.741266 34 H 2.886231 4.123278 4.772265 4.158207 5.112106 35 H 4.556616 3.852617 4.095679 5.578578 5.003828 36 H 3.369194 3.012599 5.347123 4.151965 3.854509 37 H 4.537842 4.636416 4.297595 5.499079 5.579849 38 H 4.018973 2.901420 4.941886 5.074515 4.220418 39 H 3.346728 1.082510 6.629632 3.863828 2.145741 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833551 2.163827 8.933094 3.395037 1.083093 42 H 3.700277 4.808474 7.077968 4.385782 5.369830 43 H 7.572986 8.342649 2.208950 8.908581 9.588874 44 H 5.769254 4.883558 7.970895 6.332158 5.513931 45 H 9.243933 9.555115 2.738255 10.607651 10.889868 46 H 7.337931 6.623332 2.669537 8.598804 7.985570 47 H 11.244577 11.186988 4.651643 12.609327 12.561417 48 H 9.757931 8.831121 4.627893 10.992508 10.162669 21 22 23 24 25 21 C 0.000000 22 C 6.878562 0.000000 23 C 5.059425 8.842046 0.000000 24 C 7.796835 2.536422 9.799527 0.000000 25 C 2.090657 7.685045 5.603403 7.941579 0.000000 26 C 8.857936 3.024202 11.097960 1.399389 9.079839 27 C 7.926494 3.767814 9.757197 1.398642 7.712044 28 C 9.884239 4.405456 12.201770 2.419770 9.892956 29 C 9.056058 4.948767 10.991078 2.419814 8.649453 30 C 9.976878 5.208549 12.156864 2.794631 9.699928 31 C 11.201770 6.618678 13.431974 4.228410 10.773497 32 H 4.947228 4.215792 4.824627 5.691174 6.037786 33 H 3.195659 3.839052 6.118455 4.637744 3.873899 34 H 2.645963 4.605456 5.097896 6.031636 4.138472 35 H 6.406650 4.861303 5.736624 4.900059 6.528371 36 H 6.159582 5.777535 4.329363 6.398922 6.583054 37 H 7.008461 4.625884 5.935979 5.362745 7.594565 38 H 3.697153 5.684939 5.120536 5.623566 3.160194 39 H 4.698354 7.295135 3.367642 7.440026 4.282998 40 H 5.025340 8.494573 2.159903 9.968121 6.297057 41 H 5.777256 9.439749 2.140102 9.853666 5.528267 42 H 1.080586 6.936291 5.163091 8.177368 3.149565 43 H 7.617124 1.079287 9.813006 2.940815 8.493902 44 H 3.135119 8.509971 6.189960 8.513130 1.080679 45 H 9.031605 2.727607 11.339827 2.159960 9.481450 46 H 7.302463 4.030909 8.852378 2.142499 6.975418 47 H 10.748471 5.065557 13.191726 3.402125 10.819481 48 H 9.362695 5.889203 11.143620 3.402376 8.723729 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806701 6.141403 8.073281 7.518852 8.387845 33 H 5.731725 4.917692 6.823730 6.153623 7.008335 34 H 7.067659 6.470575 8.280194 7.775402 8.595848 35 H 6.224318 4.701919 7.166631 5.886393 7.024682 36 H 7.680962 6.375521 8.741126 7.614128 8.715063 37 H 6.504538 5.571538 7.605683 6.821178 7.746785 38 H 6.955598 5.255204 7.803154 6.327524 7.532619 39 H 8.826259 7.037833 9.711307 8.112443 9.396708 40 H 11.132471 10.224403 12.368118 11.554389 12.564777 41 H 11.230634 9.507924 12.165851 10.588806 11.876866 42 H 9.167856 8.470931 10.274622 9.656116 10.499818 43 H 2.913642 4.308268 4.247040 5.307089 5.284615 44 H 9.651585 8.133150 10.353555 8.948852 10.033935 45 H 1.083760 3.397305 2.129361 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327278 3.265168 0.000000 34 H 9.959637 2.608908 1.777350 0.000000 35 H 8.271465 3.056879 4.254522 4.738789 0.000000 36 H 9.999289 2.498744 4.718843 4.533601 1.773681 37 H 9.061950 2.475385 4.855800 4.874973 1.772258 38 H 8.700278 4.038326 2.603667 3.470058 3.477677 39 H 10.548662 4.311492 4.531879 4.585639 3.549697 40 H 13.927020 4.477938 6.132911 4.635491 6.447298 41 H 13.026665 5.789061 6.596794 6.113126 5.568045 42 H 11.771206 4.910183 3.575955 2.545157 6.840913 43 H 6.623875 5.149571 4.681474 5.390023 5.915660 44 H 11.009864 6.969152 4.770593 5.190581 7.126343 45 H 4.580013 6.836104 5.939822 7.090999 6.682322 46 H 4.595034 5.574936 4.423498 5.960619 3.854151 47 H 2.673218 8.949870 7.714329 9.121477 8.182286 48 H 2.673265 8.047475 6.637881 8.294779 6.107437 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980917 4.814114 0.000000 39 H 3.163261 4.707232 2.416134 0.000000 40 H 4.955248 6.143331 6.051617 4.946092 0.000000 41 H 4.522490 6.287182 4.770818 2.497653 4.292754 42 H 6.428799 7.184718 4.526902 5.369530 4.672780 43 H 6.811780 5.584850 6.680568 8.355615 9.334161 44 H 7.266024 8.341989 3.683773 4.666413 7.111652 45 H 7.984767 6.706501 7.484850 9.329377 11.167887 46 H 5.552057 4.969823 4.337234 6.019895 9.470276 47 H 9.723170 8.514046 8.835208 10.768344 13.269610 48 H 7.863690 7.240131 6.406139 8.085283 11.896585 41 42 43 44 45 41 H 0.000000 42 H 6.244368 0.000000 43 H 10.484355 7.601719 0.000000 44 H 5.792645 4.165204 9.321237 0.000000 45 H 11.664991 9.217963 2.253654 10.135785 0.000000 46 H 8.490729 7.914188 4.778591 7.370294 4.288528 47 H 13.215806 11.090375 4.696735 11.287848 2.452410 48 H 10.533820 10.054301 6.327501 8.902455 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2987664449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2830 2485. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000557 -0.000002993 -0.000002282 2 9 0.000000402 -0.000002109 -0.000000417 3 9 -0.000000172 0.000001307 0.000000412 4 8 -0.000000281 0.000001316 0.000000496 5 7 -0.000000278 -0.000000986 0.000003303 6 7 0.000000403 -0.000000299 -0.000001470 7 7 0.000000318 0.000000615 0.000002985 8 7 0.000000261 -0.000001419 0.000005137 9 7 -0.000000387 0.000002188 -0.000000704 10 6 0.000000034 0.000000130 0.000000122 11 6 0.000000078 -0.000000408 -0.000001400 12 6 0.000000225 -0.000001270 0.000001231 13 6 -0.000000165 0.000000477 -0.000000056 14 6 -0.000000065 0.000000868 -0.000002807 15 6 0.000000131 -0.000000942 -0.000001226 16 6 -0.000000111 -0.000000805 0.000000142 17 6 -0.000000366 0.000001887 0.000000620 18 6 -0.000000127 -0.000001194 -0.000001793 19 6 0.000000368 -0.000000424 0.000000187 20 6 -0.000000538 0.000002145 0.000000710 21 6 -0.000000047 -0.000001499 0.000004017 22 6 0.000000701 -0.000002570 -0.000001685 23 6 -0.000000282 0.000001074 0.000000014 24 6 0.000000335 -0.000000418 -0.000001301 25 6 -0.000000556 0.000000436 0.000005251 26 6 0.000000437 -0.000001277 -0.000001692 27 6 -0.000000219 0.000001179 -0.000001125 28 6 0.000000038 -0.000000707 -0.000001314 29 6 -0.000000262 0.000001748 -0.000000570 30 6 -0.000000126 0.000000998 -0.000001298 31 6 -0.000000381 0.000001585 -0.000000610 32 1 0.000000372 -0.000001216 -0.000001876 33 1 0.000000243 -0.000001293 0.000001376 34 1 0.000000351 -0.000002349 0.000000963 35 1 -0.000000309 0.000001949 -0.000002250 36 1 -0.000000144 0.000001497 -0.000002565 37 1 -0.000000052 0.000000688 -0.000003772 38 1 -0.000000290 0.000001585 0.000001751 39 1 -0.000000478 0.000002749 0.000000837 40 1 0.000000222 -0.000001376 -0.000000265 41 1 -0.000000703 0.000003317 0.000000838 42 1 0.000000432 -0.000002698 0.000003360 43 1 0.000000779 -0.000003549 -0.000002193 44 1 -0.000000342 0.000001108 0.000005803 45 1 0.000000513 -0.000002442 -0.000002191 46 1 -0.000000294 0.000001696 -0.000000596 47 1 0.000000335 -0.000001241 -0.000001783 48 1 -0.000000563 0.000002941 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005803 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000084 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= -1.68D-11 DEPred=-1.68D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.11525967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.253660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742079 2.564959 2 9 0 -3.544094 -1.096318 1.742064 3 9 0 -7.012064 -1.095458 -1.396307 4 8 0 -0.865233 0.259272 -1.277707 5 7 0 -2.115876 2.041382 0.698017 6 7 0 1.541445 -1.027592 0.241453 7 7 0 -1.825211 2.732968 -0.428545 8 7 0 -3.466581 3.760626 0.715359 9 7 0 8.631469 0.989059 -1.646316 10 6 0 -1.554564 -0.222008 -0.147394 11 6 0 -0.891107 -1.573624 0.259086 12 6 0 -1.418867 0.803650 1.001177 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807393 -2.533717 -0.931446 15 6 0 0.474804 -1.398864 0.874058 16 6 0 -3.958746 -0.882450 0.470406 17 6 0 -3.520399 -0.262412 -1.771218 18 6 0 2.647329 -0.984035 1.066488 19 6 0 -5.295153 -1.103964 0.198064 20 6 0 -4.854917 -0.471506 -2.097407 21 6 0 -3.096837 2.668741 1.361332 22 6 0 2.403781 -1.338304 2.362191 23 6 0 -5.719128 -0.888642 -1.101628 24 6 0 3.943465 -0.568811 0.499211 25 6 0 -2.662903 3.751179 -0.373856 26 6 0 5.124086 -0.627886 1.248165 27 6 0 4.002228 -0.102808 -0.818206 28 6 0 6.330486 -0.227849 0.702092 29 6 0 5.204172 0.298866 -1.375155 30 6 0 6.375560 0.238887 -0.615459 31 6 0 7.623712 0.653815 -1.186139 32 1 0 -1.536247 -2.013693 1.023183 33 1 0 -0.361595 1.030405 1.145503 34 1 0 -1.833009 0.414636 1.929558 35 1 0 -0.149577 -2.126534 -1.698751 36 1 0 -1.795148 -2.698585 -1.365881 37 1 0 -0.410388 -3.497910 -0.606868 38 1 0 -1.056859 1.213268 -1.356941 39 1 0 -2.821393 0.056172 -2.533925 40 1 0 -5.975928 -1.431731 0.973050 41 1 0 -5.224420 -0.316788 -3.103698 42 1 0 -3.499213 2.303501 2.295333 43 1 0 3.089956 -1.379086 3.194274 44 1 0 -2.689082 4.508826 -1.144021 45 1 0 5.108145 -0.995817 2.267433 46 1 0 3.089272 -0.059026 -1.398361 47 1 0 7.239651 -0.278004 1.289806 48 1 0 5.240087 0.660255 -2.396360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623206 4.258279 6.295466 0.000000 5 N 5.099204 3.602083 6.180502 2.939984 0.000000 6 N 2.557090 5.302760 8.709154 3.123454 4.796149 7 N 5.967292 4.725414 6.518961 2.786002 1.353485 8 N 7.173810 4.964881 6.372687 4.795707 2.186438 9 N 9.345742 12.809147 15.783783 9.531831 11.050280 10 C 3.869020 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690732 2.945400 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912642 14 C 3.907789 4.086968 6.386127 2.814965 5.029792 15 C 1.746878 4.122683 7.829419 3.029061 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463635 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402176 5.654824 19 C 6.521441 2.334567 2.343047 4.864207 4.500106 20 C 7.398972 4.104898 2.352475 4.138058 4.650951 21 C 5.973850 3.810599 6.091204 4.213089 1.340094 22 C 1.716314 5.985010 10.141174 5.146607 5.883796 23 C 7.483052 3.586152 1.342122 4.990892 4.980681 24 C 3.981810 7.608317 11.130766 5.192950 6.600624 25 C 7.102593 5.362074 6.591699 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560413 7.735935 27 C 4.972218 8.030505 11.074031 4.902491 6.657903 28 C 6.076777 9.967101 13.534387 7.478988 8.745882 29 C 6.288668 9.391259 12.295568 6.070316 7.804966 30 C 6.760815 10.283007 13.476597 7.271043 8.779447 31 C 8.190625 11.677210 14.741440 8.498602 10.016734 32 H 2.769236 2.321598 6.056539 3.303139 4.109177 33 H 3.306470 3.873905 7.430264 2.592344 2.073600 34 H 3.422982 2.290404 6.337536 3.353696 2.059856 35 H 4.374092 4.941993 6.946100 2.526166 5.194453 36 H 4.778498 3.909654 5.457761 3.101843 5.179751 37 H 3.805957 4.594044 7.069449 3.843608 5.940973 38 H 5.231913 4.596124 6.387193 0.976271 2.455634 39 H 6.478653 4.487161 4.492455 2.333644 3.858013 40 H 6.916778 2.572489 2.607778 5.834776 5.199823 41 H 8.356735 5.187733 2.591753 4.761155 5.447664 42 H 5.871823 3.444835 6.125459 4.887058 2.129260 43 H 2.452044 6.797021 11.099760 6.190828 6.710557 44 H 8.040145 6.362245 7.082360 4.626338 3.132084 45 H 4.433533 8.668757 12.662242 7.058648 7.992129 46 H 4.901233 7.412138 10.154367 3.969128 5.991667 47 H 6.775762 10.824201 14.525660 8.518799 9.656896 48 H 7.110883 9.867823 12.417642 6.219896 8.098942 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670817 12.634156 0.000000 10 C 3.222645 2.980635 4.501281 10.366712 0.000000 11 C 2.493145 4.460059 5.940999 10.043772 1.559572 12 C 3.562875 2.435465 3.608120 10.394847 1.545835 13 C 4.666825 3.413789 4.407092 11.812874 1.534895 14 C 3.026739 5.387656 7.028656 10.100154 2.552841 15 C 1.294509 4.904986 6.494617 8.864854 2.558650 16 C 5.506867 4.293173 4.675509 12.903355 2.568647 17 C 5.500782 3.694420 4.729778 12.216778 2.550087 18 C 1.380419 6.004569 7.746935 6.860199 4.439606 19 C 6.837162 5.211064 5.222596 14.203284 3.858652 20 C 6.833224 4.715175 5.267834 13.572742 3.841501 21 C 6.035782 2.196547 1.321441 12.223765 3.607116 22 C 2.310345 6.499834 7.948101 7.763300 4.817949 23 C 7.385058 5.360195 5.476413 14.483164 4.324182 24 C 2.458987 6.711192 8.584843 5.385873 5.546773 25 C 6.394669 1.319648 1.353653 11.696636 4.131091 26 C 3.742800 7.899331 9.661392 4.826413 6.834961 27 C 2.834353 6.492496 8.547576 4.827817 5.598405 28 C 4.877160 8.749867 10.577837 3.505768 7.930679 29 C 4.217640 7.498876 9.567444 3.506602 6.889066 30 C 5.070201 8.573682 10.537622 2.591244 7.957285 31 C 6.469863 9.704585 11.673157 1.157465 9.278298 32 H 3.325008 4.972103 6.096205 10.932757 2.140262 33 H 2.945203 2.741992 4.156931 9.416536 2.159467 34 H 4.039388 3.306868 3.916438 11.073488 2.190108 35 H 2.798503 5.294897 7.175591 9.317534 2.829826 36 H 4.063076 5.511921 6.989038 11.063077 2.770563 37 H 3.260639 6.391977 7.985922 10.147340 3.500255 38 H 3.785168 1.939529 4.073110 9.695241 1.941837 39 H 5.283145 3.548273 4.969618 11.525023 2.716205 40 H 7.563693 6.044638 5.772677 15.036534 4.718822 41 H 7.581043 5.292644 5.856663 13.993386 4.713444 42 H 6.381444 3.225870 2.149557 12.822550 4.015815 43 H 3.352698 7.361567 8.691941 7.729669 5.837563 44 H 7.104141 2.100440 2.149791 11.865746 4.966003 45 H 4.102067 8.321272 9.927670 5.627697 7.128945 46 H 2.454155 5.734799 7.876342 5.645876 4.812140 47 H 5.842130 9.705175 11.457048 3.487610 8.911055 48 H 4.846322 7.621474 9.751983 3.488861 7.211347 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823989 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429438 4.394266 2.446961 4.843550 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172158 21 C 4.906918 2.534532 3.630146 6.128944 5.435022 22 C 3.915957 4.588352 6.198475 4.752757 2.437039 23 C 5.062660 5.077192 2.789307 5.182699 6.521384 24 C 4.943723 5.557897 7.046801 5.336505 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168894 6.702279 8.340925 6.600405 4.727598 27 C 5.221933 5.789654 7.053489 5.390231 4.121436 28 C 7.359264 7.823421 9.441743 7.676900 5.974098 29 C 6.582507 7.054531 8.321398 6.660280 5.505285 30 C 7.540191 7.980324 9.436516 7.705972 6.302365 31 C 8.919210 9.304571 10.739042 9.017138 7.717823 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234385 3.119113 35 H 2.165341 4.181709 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717113 38 H 3.225799 2.420652 2.734208 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136661 5.075877 3.422148 5.617405 6.451576 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097118 2.872669 3.943428 6.407548 5.614298 43 H 4.949953 5.468409 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998830 45 H 6.352822 6.887915 8.610012 6.898664 4.855078 46 H 4.569962 5.179316 6.204811 4.639623 3.714094 47 H 8.297605 8.730591 10.426654 8.647377 6.869667 48 H 7.045080 7.476997 8.566712 6.994244 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761329 4.310909 6.813600 4.518749 4.991480 22 C 6.653451 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908485 7.807560 1.474511 9.259003 9.174062 25 C 4.884926 4.335531 7.259160 5.552319 5.060298 26 C 9.119624 9.163916 2.508820 10.482839 10.526054 27 C 8.102189 7.584432 2.482817 9.406190 8.956635 28 C 10.312636 10.156692 3.777598 11.669495 11.532987 29 C 9.421288 8.751573 3.760971 10.708818 10.114366 30 C 10.451525 9.975825 4.268980 11.775849 11.350085 31 C 11.800745 11.197009 5.702743 13.111174 12.562362 32 H 2.730161 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621855 5.458312 5.741267 34 H 2.886228 4.123278 4.772274 4.158204 5.112105 35 H 4.556616 3.852615 4.095672 5.578576 5.003825 36 H 3.369191 3.012595 5.347120 4.151961 3.854504 37 H 4.537840 4.636413 4.297594 5.499075 5.579845 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145743 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700245 4.808451 7.077989 4.385745 5.369801 43 H 7.572998 8.342653 2.208949 8.908593 9.588879 44 H 5.769252 4.883562 7.970894 6.332156 5.513936 45 H 9.243953 9.555122 2.738252 10.607667 10.889873 46 H 7.337906 6.623302 2.669538 8.598782 7.985545 47 H 11.244593 11.186992 4.651642 12.609339 12.561418 48 H 9.757910 8.831094 4.627893 10.992488 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059402 8.842052 0.000000 24 C 7.796848 2.536422 9.799524 0.000000 25 C 2.090658 7.685056 5.603400 7.941577 0.000000 26 C 8.857998 3.024203 11.097964 1.399388 9.079887 27 C 7.926448 3.767811 9.757182 1.398642 7.711979 28 C 9.884292 4.405456 12.201772 2.419770 9.892996 29 C 9.056015 4.948764 10.991063 2.419813 8.649389 30 C 9.976883 5.208547 12.156856 2.794630 9.699916 31 C 11.201772 6.618675 13.431965 4.228409 10.773482 32 H 4.947219 4.215793 4.824630 5.691174 6.037783 33 H 3.195665 3.839065 6.118455 4.637750 3.873897 34 H 2.645964 4.605471 5.097895 6.031642 4.138473 35 H 6.406645 4.861295 5.736621 4.900054 6.528374 36 H 6.159567 5.777532 4.329358 6.398919 6.583051 37 H 7.008452 4.625879 5.935974 5.362748 7.594564 38 H 3.697150 5.684935 5.120543 5.623552 3.160194 39 H 4.698342 7.295132 3.367642 7.440014 4.283001 40 H 5.025316 8.494585 2.159903 9.968125 6.297050 41 H 5.777239 9.439751 2.140102 9.853658 5.528269 42 H 1.080585 6.936322 5.163055 8.177388 3.149564 43 H 7.617150 1.079287 9.813015 2.940813 8.493913 44 H 3.135119 8.509977 6.189962 8.513124 1.080679 45 H 9.031707 2.727610 11.339836 2.159959 9.481538 46 H 7.302366 4.030905 8.852356 2.142500 6.975298 47 H 10.748553 5.065558 13.191731 3.402125 10.819550 48 H 9.362615 5.889199 11.143599 3.402376 8.723622 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518856 8.387845 33 H 5.731768 4.917649 6.823765 6.153587 7.008334 34 H 7.067696 6.470544 8.280224 7.775374 8.595848 35 H 6.224290 4.701947 7.166608 5.886418 7.024682 36 H 7.680939 6.375544 8.741107 7.614150 8.715064 37 H 6.504505 5.571585 7.605659 6.821221 7.746794 38 H 6.955609 5.255154 7.803159 6.327477 7.532600 39 H 8.826255 7.037809 9.711300 8.112419 9.396693 40 H 11.132483 10.224394 12.368127 11.554379 12.564776 41 H 11.230631 9.507907 12.165845 10.588788 11.876853 42 H 9.167927 8.470895 10.274684 9.656084 10.499833 43 H 2.913645 4.308261 4.247040 5.307081 5.284610 44 H 9.651630 8.133077 10.353590 8.948779 10.033917 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327275 3.265165 0.000000 34 H 9.959636 2.608901 1.777350 0.000000 35 H 8.271465 3.056879 4.254527 4.738788 0.000000 36 H 9.999290 2.498746 4.718844 4.533596 1.773681 37 H 9.061961 2.475384 4.855803 4.874969 1.772259 38 H 8.700257 4.038326 2.603662 3.470057 3.477682 39 H 10.548646 4.311492 4.531879 4.585638 3.549693 40 H 13.927018 4.477942 6.132911 4.635489 6.447297 41 H 13.026650 5.789064 6.596795 6.113126 5.568042 42 H 11.771218 4.910170 3.575965 2.545160 6.840905 43 H 6.623870 5.149574 4.681486 5.390040 5.915652 44 H 11.009842 6.969150 4.770590 5.190581 7.126346 45 H 4.580013 6.836093 5.939896 7.091062 6.682273 46 H 4.595033 5.574945 4.423413 5.960557 3.854214 47 H 2.673218 8.949865 7.714383 9.121524 8.182251 48 H 2.673265 8.047482 6.637819 8.294732 6.107481 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814118 0.000000 39 H 3.163256 4.707227 2.416142 0.000000 40 H 4.955244 6.143328 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770828 2.497655 4.292754 42 H 6.428778 7.184705 4.526898 5.369512 4.672741 43 H 6.811778 5.584845 6.680563 8.355613 9.334177 44 H 7.266024 8.341990 3.683774 4.666419 7.111649 45 H 7.984725 6.706436 7.484879 9.329378 11.167906 46 H 5.552105 4.969909 4.337147 6.019861 9.470256 47 H 9.723141 8.514004 8.835227 10.768342 13.269625 48 H 7.863728 7.240199 6.406070 8.085252 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484358 7.601756 0.000000 44 H 5.792653 4.165204 9.321244 0.000000 45 H 11.664991 9.218074 2.253667 10.135870 0.000000 46 H 8.490706 7.914104 4.778582 7.370165 4.288527 47 H 13.215803 11.090467 4.696738 11.287914 2.452413 48 H 10.533795 10.054233 6.327492 8.902335 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990372115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1635 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000002870 -0.000001989 2 9 0.000000425 -0.000002164 -0.000000355 3 9 -0.000000296 0.000001307 0.000000344 4 8 -0.000000295 0.000001440 0.000000633 5 7 0.000000187 -0.000000949 0.000002803 6 7 -0.000000009 -0.000000145 -0.000001401 7 7 -0.000000397 0.000000345 0.000003822 8 7 -0.000000085 -0.000000799 0.000005163 9 7 -0.000000366 0.000002197 -0.000000610 10 6 -0.000000050 0.000000056 0.000000201 11 6 0.000000122 -0.000000287 -0.000001576 12 6 0.000000220 -0.000001254 0.000001369 13 6 -0.000000040 0.000000391 0.000000359 14 6 -0.000000114 0.000001068 -0.000002555 15 6 0.000000250 -0.000001093 -0.000001708 16 6 0.000000213 -0.000000684 -0.000000147 17 6 -0.000000359 0.000001866 0.000000549 18 6 0.000000435 -0.000001157 -0.000001539 19 6 -0.000000018 -0.000000461 -0.000000085 20 6 -0.000000417 0.000002205 0.000000560 21 6 0.000000293 -0.000001719 0.000003679 22 6 0.000000494 -0.000002664 -0.000002027 23 6 -0.000000162 0.000000995 0.000000431 24 6 0.000000062 -0.000000453 -0.000001447 25 6 -0.000000091 0.000000260 0.000004870 26 6 0.000000226 -0.000001270 -0.000001740 27 6 -0.000000172 0.000001025 -0.000000750 28 6 0.000000219 -0.000000533 -0.000001641 29 6 -0.000000278 0.000001761 -0.000000716 30 6 -0.000000119 0.000000907 -0.000000901 31 6 -0.000000308 0.000001606 -0.000000855 32 1 0.000000253 -0.000001271 -0.000001860 33 1 0.000000201 -0.000001362 0.000001360 34 1 0.000000418 -0.000002281 0.000000979 35 1 -0.000000278 0.000001896 -0.000002315 36 1 -0.000000207 0.000001457 -0.000002610 37 1 0.000000029 0.000000640 -0.000003826 38 1 -0.000000341 0.000001460 0.000001697 39 1 -0.000000583 0.000002776 0.000000745 40 1 0.000000280 -0.000001358 -0.000000247 41 1 -0.000000635 0.000003331 0.000000884 42 1 0.000000396 -0.000002833 0.000003543 43 1 0.000000725 -0.000003559 -0.000002130 44 1 -0.000000447 0.000001214 0.000005850 45 1 0.000000535 -0.000002410 -0.000002122 46 1 -0.000000310 0.000001686 -0.000000653 47 1 0.000000272 -0.000001212 -0.000001781 48 1 -0.000000539 0.000002896 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 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= 2.46D-11 DEPred=-3.25D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.04954105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. 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 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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=-3.848160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742080 2.564955 2 9 0 -3.544094 -1.096326 1.742061 3 9 0 -7.012064 -1.095457 -1.396309 4 8 0 -0.865234 0.259276 -1.277706 5 7 0 -2.115876 2.041380 0.698022 6 7 0 1.541444 -1.027592 0.241451 7 7 0 -1.825214 2.732968 -0.428540 8 7 0 -3.466576 3.760629 0.715373 9 7 0 8.631471 0.989053 -1.646316 10 6 0 -1.554565 -0.222008 -0.147394 11 6 0 -0.891108 -1.573624 0.259081 12 6 0 -1.418868 0.803647 1.001180 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807393 -2.533714 -0.931454 15 6 0 0.474804 -1.398865 0.874054 16 6 0 -3.958746 -0.882454 0.470403 17 6 0 -3.520400 -0.262407 -1.771218 18 6 0 2.647328 -0.984035 1.066486 19 6 0 -5.295154 -1.103967 0.198061 20 6 0 -4.854918 -0.471500 -2.097408 21 6 0 -3.096832 2.668741 1.361343 22 6 0 2.403779 -1.338305 2.362188 23 6 0 -5.719128 -0.888641 -1.101629 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662902 3.751181 -0.373846 26 6 0 5.124081 -0.627858 1.248174 27 6 0 4.002233 -0.102836 -0.818216 28 6 0 6.330481 -0.227823 0.702101 29 6 0 5.204178 0.298837 -1.375165 30 6 0 6.375561 0.238884 -0.615460 31 6 0 7.623714 0.653811 -1.186140 32 1 0 -1.536247 -2.013696 1.023177 33 1 0 -0.361595 1.030401 1.145506 34 1 0 -1.833010 0.414631 1.929559 35 1 0 -0.149578 -2.126528 -1.698758 36 1 0 -1.795147 -2.698582 -1.365888 37 1 0 -0.410386 -3.497907 -0.606879 38 1 0 -1.056862 1.213271 -1.356938 39 1 0 -2.821395 0.056180 -2.533924 40 1 0 -5.975928 -1.431737 0.973047 41 1 0 -5.224422 -0.316779 -3.103697 42 1 0 -3.499205 2.303501 2.295345 43 1 0 3.089953 -1.379089 3.194272 44 1 0 -2.689083 4.508829 -1.144009 45 1 0 5.108136 -0.995765 2.267451 46 1 0 3.089281 -0.059075 -1.398378 47 1 0 7.239642 -0.277956 1.289824 48 1 0 5.240097 0.660203 -2.396378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099199 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709155 3.123455 4.796148 7 N 5.967288 4.725415 6.518959 2.786000 1.353484 8 N 7.173804 4.964888 6.372696 4.795708 2.186438 9 N 9.345743 12.809148 15.783785 9.531833 11.050284 10 C 3.869017 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690727 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086966 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310208 16 C 5.222990 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969034 4.402175 5.654822 19 C 6.521438 2.334567 2.343047 4.864207 4.500109 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973843 3.810606 6.091212 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146605 5.883791 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130766 5.192951 6.600623 25 C 7.102588 5.362078 6.591702 4.030133 2.090827 26 C 4.703768 8.694863 12.429721 6.560409 7.735921 27 C 4.972219 8.030509 11.074034 4.902498 6.657919 28 C 6.076777 9.967098 13.534387 7.478985 8.745870 29 C 6.288669 9.391264 12.295571 6.070323 7.804982 30 C 6.760816 10.283007 13.476598 7.271045 8.779449 31 C 8.190626 11.677211 14.741442 8.498604 10.016737 32 H 2.769236 2.321597 6.056538 3.303139 4.109178 33 H 3.306464 3.873905 7.430264 2.592343 2.073600 34 H 3.422978 2.290405 6.337536 3.353696 2.059856 35 H 4.374095 4.941992 6.946100 2.526165 5.194452 36 H 4.778499 3.909652 5.457761 3.101844 5.179752 37 H 3.805960 4.594043 7.069450 3.843608 5.940973 38 H 5.231912 4.596124 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916775 2.572489 2.607779 5.834776 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871816 3.444846 6.125471 4.887060 2.129260 43 H 2.452043 6.797017 11.099758 6.190826 6.710553 44 H 8.040141 6.362249 7.082361 4.626338 3.132084 45 H 4.433534 8.668750 12.662240 7.058641 7.992102 46 H 4.901233 7.412146 10.154372 3.969143 5.991699 47 H 6.775762 10.824196 14.525658 8.518794 9.656877 48 H 7.110884 9.867830 12.417646 6.219906 8.098968 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670823 12.634158 0.000000 10 C 3.222645 2.980633 4.501283 10.366714 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562875 2.435466 3.608121 10.394851 1.545835 13 C 4.666825 3.413787 4.407097 11.812876 1.534895 14 C 3.026738 5.387654 7.028659 10.100152 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506867 4.293172 4.675517 12.903356 2.568647 17 C 5.500783 3.694416 4.729783 12.216780 2.550087 18 C 1.380420 6.004568 7.746931 6.860200 4.439605 19 C 6.837162 5.211063 5.222605 14.203286 3.858652 20 C 6.833224 4.715171 5.267841 13.572744 3.841501 21 C 6.035781 2.196546 1.321441 12.223766 3.607118 22 C 2.310345 6.499832 7.948094 7.763301 4.817947 23 C 7.385058 5.360193 5.476422 14.483166 4.324182 24 C 2.458987 6.711193 8.584840 5.385874 5.546774 25 C 6.394669 1.319648 1.353654 11.696640 4.131092 26 C 3.742801 7.899317 9.661371 4.826413 6.834957 27 C 2.834351 6.492516 8.547594 4.827817 5.598411 28 C 4.877161 8.749856 10.577819 3.505768 7.930677 29 C 4.217639 7.498896 9.567462 3.506602 6.889072 30 C 5.070201 8.573686 10.537622 2.591244 7.957287 31 C 6.469863 9.704591 11.673157 1.157465 9.278300 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945202 2.741994 4.156930 9.416540 2.159467 34 H 4.039389 3.306868 3.916438 11.073491 2.190109 35 H 2.798504 5.294894 7.175592 9.317533 2.829826 36 H 4.063076 5.511919 6.989043 11.063076 2.770564 37 H 3.260638 6.391975 7.985925 10.147335 3.500255 38 H 3.785170 1.939527 4.073111 9.695246 1.941838 39 H 5.283147 3.548269 4.969621 11.525027 2.716206 40 H 7.563693 6.044637 5.772687 15.036535 4.718822 41 H 7.581043 5.292640 5.856669 13.993388 4.713444 42 H 6.381443 3.225870 2.149558 12.822549 4.015818 43 H 3.352698 7.361565 8.691934 7.729671 5.837561 44 H 7.104141 2.100440 2.149791 11.865752 4.966003 45 H 4.102070 8.321247 9.927634 5.627696 7.128939 46 H 2.454152 5.734836 7.876379 5.645876 4.812153 47 H 5.842131 9.705156 11.457019 3.487609 8.911050 48 H 4.846320 7.621506 9.752015 3.488861 7.211356 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906920 2.534532 3.630152 6.128946 5.435021 22 C 3.915956 4.588348 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557897 7.046801 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168895 6.702268 8.340922 6.600413 4.727599 27 C 5.221931 5.789667 7.053493 5.390222 4.121435 28 C 7.359266 7.823413 9.441741 7.676906 5.974099 29 C 6.582505 7.054543 8.321402 6.660271 5.505284 30 C 7.540191 7.980326 9.436517 7.705970 6.302365 31 C 8.919210 9.304574 10.739043 9.017136 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181709 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734207 3.779308 3.761195 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097121 2.872669 3.943435 6.407552 5.614297 43 H 4.949953 5.468405 7.200697 5.791725 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998829 45 H 6.352826 6.887896 8.610007 6.898678 4.855081 46 H 4.569959 5.179341 6.204820 4.639604 3.714092 47 H 8.297607 8.730577 10.426650 8.647387 6.869668 48 H 7.045077 7.477017 8.566719 6.994229 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761336 4.310913 6.813596 4.518758 4.991486 22 C 6.653449 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807560 1.474511 9.259003 9.174063 25 C 4.884929 4.335532 7.259157 5.552323 5.060300 26 C 9.119621 9.163915 2.508820 10.482837 10.526053 27 C 8.102193 7.584437 2.482817 9.406193 8.956638 28 C 10.312634 10.156691 3.777598 11.669493 11.532987 29 C 9.421292 8.751578 3.760971 10.708822 10.114369 30 C 10.451526 9.975826 4.268981 11.775850 11.350087 31 C 11.800746 11.197010 5.702743 13.111176 12.562364 32 H 2.730160 3.848704 4.308640 3.954466 4.809366 33 H 4.129681 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123278 4.772273 4.158205 5.112105 35 H 4.556615 3.852614 4.095674 5.578575 5.003825 36 H 3.369191 3.012596 5.347121 4.151960 3.854505 37 H 4.537840 4.636414 4.297594 5.499076 5.579846 38 H 4.018977 2.901426 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700256 4.808457 7.077984 4.385757 5.369810 43 H 7.572995 8.342652 2.208950 8.908590 9.588877 44 H 5.769255 4.883561 7.970892 6.332159 5.513936 45 H 9.243948 9.555119 2.738253 10.607663 10.889871 46 H 7.337914 6.623310 2.669537 8.598788 7.985551 47 H 11.244588 11.186989 4.651643 12.609336 12.561417 48 H 9.757916 8.831101 4.627893 10.992493 10.162650 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059410 8.842051 0.000000 24 C 7.796845 2.536422 9.799524 0.000000 25 C 2.090657 7.685051 5.603403 7.941576 0.000000 26 C 8.857978 3.024203 11.097962 1.399388 9.079870 27 C 7.926464 3.767812 9.757186 1.398642 7.712000 28 C 9.884276 4.405456 12.201771 2.419770 9.892981 29 C 9.056030 4.948765 10.991066 2.419813 8.649409 30 C 9.976882 5.208548 12.156857 2.794630 9.699919 31 C 11.201772 6.618676 13.431967 4.228409 10.773485 32 H 4.947222 4.215793 4.824630 5.691174 6.037784 33 H 3.195663 3.839060 6.118455 4.637749 3.873898 34 H 2.645964 4.605468 5.097895 6.031642 4.138473 35 H 6.406647 4.861298 5.736621 4.900055 6.528373 36 H 6.159572 5.777533 4.329359 6.398920 6.583053 37 H 7.008455 4.625880 5.935975 5.362746 7.594564 38 H 3.697151 5.684935 5.120541 5.623555 3.160193 39 H 4.698345 7.295133 3.367642 7.440016 4.283000 40 H 5.025325 8.494583 2.159903 9.968124 6.297055 41 H 5.777244 9.439750 2.140102 9.853659 5.528270 42 H 1.080585 6.936313 5.163067 8.177383 3.149564 43 H 7.617142 1.079287 9.813013 2.940814 8.493908 44 H 3.135119 8.509973 6.189964 8.513124 1.080679 45 H 9.031674 2.727610 11.339834 2.159959 9.481507 46 H 7.302399 4.030906 8.852362 2.142500 6.975337 47 H 10.748527 5.065558 13.191729 3.402125 10.819525 48 H 9.362642 5.889201 11.143604 3.402376 8.723656 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073279 7.518855 8.387845 33 H 5.731755 4.917665 6.823754 6.153601 7.008336 34 H 7.067686 6.470556 8.280216 7.775386 8.595850 35 H 6.224299 4.701938 7.166615 5.886409 7.024681 36 H 7.680946 6.375536 8.741113 7.614142 8.715063 37 H 6.504516 5.571568 7.605666 6.821206 7.746790 38 H 6.955603 5.255169 7.803155 6.327491 7.532604 39 H 8.826254 7.037815 9.711300 8.112424 9.396695 40 H 11.132480 10.224397 12.368125 11.554382 12.564776 41 H 11.230630 9.507910 12.165845 10.588791 11.876855 42 H 9.167906 8.470908 10.274666 9.656096 10.499830 43 H 2.913645 4.308264 4.247040 5.307084 5.284612 44 H 9.651612 8.133099 10.353575 8.948801 10.033920 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327278 3.265165 0.000000 34 H 9.959639 2.608903 1.777350 0.000000 35 H 8.271465 3.056879 4.254526 4.738789 0.000000 36 H 9.999289 2.498745 4.718844 4.533597 1.773681 37 H 9.061956 2.475384 4.855802 4.874970 1.772259 38 H 8.700262 4.038326 2.603664 3.470057 3.477681 39 H 10.548648 4.311492 4.531879 4.585638 3.549693 40 H 13.927018 4.477941 6.132911 4.635489 6.447296 41 H 13.026652 5.789063 6.596795 6.113126 5.568041 42 H 11.771216 4.910174 3.575962 2.545159 6.840907 43 H 6.623872 5.149573 4.681481 5.390036 5.915655 44 H 11.009846 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836097 5.939871 7.091043 6.682290 46 H 4.595033 5.574942 4.423444 5.960580 3.854192 47 H 2.673218 8.949867 7.714366 9.121511 8.182262 48 H 2.673265 8.047479 6.637842 8.294750 6.107466 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163259 4.707229 2.416140 0.000000 40 H 4.955243 6.143328 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428784 7.184709 4.526899 5.369517 4.672754 43 H 6.811778 5.584847 6.680563 8.355613 9.334174 44 H 7.266025 8.341990 3.683773 4.666418 7.111653 45 H 7.984739 6.706457 7.484867 9.329376 11.167901 46 H 5.552089 4.969879 4.337174 6.019870 9.470262 47 H 9.723150 8.514017 8.835219 10.768341 13.269621 48 H 7.863714 7.240175 6.406091 8.085259 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484357 7.601746 0.000000 44 H 5.792652 4.165204 9.321240 0.000000 45 H 11.664990 9.218040 2.253663 10.135839 0.000000 46 H 8.490711 7.914133 4.778585 7.370206 4.288528 47 H 13.215802 11.090439 4.696737 11.287889 2.452412 48 H 10.533800 10.054257 6.327495 8.902373 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989515305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3346 3015. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3055 1940. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000002964 -0.000002126 2 9 0.000000400 -0.000002140 -0.000000425 3 9 -0.000000278 0.000001299 0.000000364 4 8 -0.000000299 0.000001384 0.000000555 5 7 0.000000011 -0.000000940 0.000003002 6 7 0.000000141 -0.000000290 -0.000001408 7 7 -0.000000085 0.000000400 0.000003585 8 7 0.000000064 -0.000001033 0.000005081 9 7 -0.000000280 0.000002228 -0.000000694 10 6 -0.000000004 0.000000101 0.000000201 11 6 0.000000131 -0.000000350 -0.000001470 12 6 0.000000192 -0.000001167 0.000001302 13 6 -0.000000145 0.000000413 0.000000173 14 6 -0.000000095 0.000000994 -0.000002628 15 6 0.000000217 -0.000000975 -0.000001523 16 6 0.000000116 -0.000000717 -0.000000026 17 6 -0.000000339 0.000001862 0.000000613 18 6 0.000000185 -0.000001163 -0.000001629 19 6 0.000000162 -0.000000443 0.000000032 20 6 -0.000000456 0.000002183 0.000000619 21 6 0.000000228 -0.000001708 0.000003797 22 6 0.000000577 -0.000002601 -0.000001915 23 6 -0.000000189 0.000001038 0.000000275 24 6 0.000000123 -0.000000444 -0.000001405 25 6 -0.000000368 0.000000398 0.000005035 26 6 0.000000413 -0.000001256 -0.000001719 27 6 -0.000000148 0.000001118 -0.000000968 28 6 0.000000160 -0.000000574 -0.000001671 29 6 -0.000000181 0.000001768 -0.000000568 30 6 -0.000000027 0.000000962 -0.000001060 31 6 -0.000000646 0.000001496 -0.000000618 32 1 0.000000323 -0.000001241 -0.000001890 33 1 0.000000198 -0.000001345 0.000001362 34 1 0.000000403 -0.000002301 0.000000948 35 1 -0.000000283 0.000001922 -0.000002303 36 1 -0.000000190 0.000001471 -0.000002598 37 1 -0.000000002 0.000000657 -0.000003810 38 1 -0.000000337 0.000001470 0.000001740 39 1 -0.000000535 0.000002762 0.000000778 40 1 0.000000252 -0.000001363 -0.000000247 41 1 -0.000000664 0.000003323 0.000000858 42 1 0.000000400 -0.000002776 0.000003478 43 1 0.000000759 -0.000003555 -0.000002134 44 1 -0.000000398 0.000001165 0.000005835 45 1 0.000000521 -0.000002478 -0.000002144 46 1 -0.000000315 0.000001735 -0.000000609 47 1 0.000000260 -0.000001277 -0.000001800 48 1 -0.000000572 0.000002953 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001592 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 0.000000064 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= -1.68D-11 DEPred=-3.85D-12 R= 4.37D+00 Trust test= 4.37D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.66700408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13170 0.00000 0.00000 -0.00001 -0.00001 3.13169 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38826 D8 3.11539 -0.00000 0.00000 -0.00001 -0.00001 3.11538 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00001 -0.00001 -0.97966 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-0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.970268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748015 -1.742076 2.564972 2 9 0 -3.544099 -1.096298 1.742072 3 9 0 -7.012060 -1.095465 -1.396308 4 8 0 -0.865228 0.259259 -1.277706 5 7 0 -2.115874 2.041386 0.698000 6 7 0 1.541443 -1.027591 0.241464 7 7 0 -1.825196 2.732967 -0.428563 8 7 0 -3.466586 3.760625 0.715313 9 7 0 8.631456 0.989081 -1.646319 10 6 0 -1.554562 -0.222011 -0.147390 11 6 0 -0.891108 -1.573624 0.259105 12 6 0 -1.418867 0.803657 1.001173 13 6 0 -3.034122 -0.459189 -0.479889 14 6 0 -0.807396 -2.533729 -0.931419 15 6 0 0.474805 -1.398861 0.874074 16 6 0 -3.958747 -0.882443 0.470411 17 6 0 -3.520393 -0.262428 -1.771218 18 6 0 2.647330 -0.984036 1.066494 19 6 0 -5.295154 -1.103957 0.198067 20 6 0 -4.854911 -0.471522 -2.097409 21 6 0 -3.096846 2.668745 1.361298 22 6 0 2.403788 -1.338304 2.362198 23 6 0 -5.719124 -0.888647 -1.101628 24 6 0 3.943464 -0.568810 0.499213 25 6 0 -2.662894 3.751174 -0.373891 26 6 0 5.124102 -0.627973 1.248133 27 6 0 4.002207 -0.102717 -0.818173 28 6 0 6.330499 -0.227930 0.702060 29 6 0 5.204149 0.298964 -1.375122 30 6 0 6.375553 0.238899 -0.615459 31 6 0 7.623703 0.653833 -1.186140 32 1 0 -1.536248 -2.013683 1.023206 33 1 0 -0.361596 1.030412 1.145501 34 1 0 -1.833013 0.414650 1.929555 35 1 0 -0.149577 -2.126556 -1.698726 36 1 0 -1.795150 -2.698598 -1.365853 37 1 0 -0.410395 -3.497921 -0.606830 38 1 0 -1.056846 1.213255 -1.356945 39 1 0 -2.821384 0.056148 -2.533926 40 1 0 -5.975932 -1.431715 0.973055 41 1 0 -5.224411 -0.316814 -3.103702 42 1 0 -3.499233 2.303511 2.295296 43 1 0 3.089966 -1.379080 3.194279 44 1 0 -2.689066 4.508816 -1.144061 45 1 0 5.108174 -0.995982 2.267374 46 1 0 3.089238 -0.058870 -1.398302 47 1 0 7.239678 -0.278155 1.289747 48 1 0 5.240049 0.660424 -2.396302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417741 0.000000 3 F 8.736624 4.677198 0.000000 4 O 4.623210 4.258280 6.295466 0.000000 5 N 5.099218 3.602079 6.180501 2.939984 0.000000 6 N 2.557090 5.302762 8.709151 3.123447 4.796145 7 N 5.967301 4.725416 6.518970 2.786004 1.353485 8 N 7.173829 4.964871 6.372671 4.795702 2.186437 9 N 9.345740 12.809143 15.783771 9.531817 11.050262 10 C 3.869027 2.879705 5.666304 1.408694 2.480468 11 C 2.834101 3.076588 6.358858 2.392052 3.842001 12 C 3.690745 2.945398 6.374824 2.407525 1.452482 13 C 5.022105 2.367086 4.131424 2.420078 2.912641 14 C 3.907783 4.086968 6.386124 2.814967 5.029791 15 C 1.746877 4.122687 7.829420 3.029060 4.310210 16 C 5.223004 1.354544 3.585071 3.732192 3.463633 17 C 6.261886 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229189 9.969033 4.402171 5.654827 19 C 6.521451 2.334567 2.343047 4.864207 4.500104 20 C 7.398979 4.104898 2.352475 4.138058 4.650951 21 C 5.973871 3.810587 6.091188 4.213085 1.340094 22 C 1.716314 5.985022 10.141180 5.146608 5.883808 23 C 7.483060 3.586152 1.342122 4.990892 4.980680 24 C 3.981809 7.608320 11.130762 5.192942 6.600622 25 C 7.102606 5.362071 6.591699 4.030131 2.090827 26 C 4.703768 8.694884 12.429724 6.560420 7.735979 27 C 4.972216 8.030491 11.074017 4.902460 6.657842 28 C 6.076776 9.967115 13.534387 7.478991 8.745915 29 C 6.288666 9.391246 12.295554 6.070288 7.804909 30 C 6.760813 10.283006 13.476588 7.271031 8.779434 31 C 8.190623 11.677208 14.741430 8.498589 10.016718 32 H 2.769237 2.321600 6.056541 3.303139 4.109174 33 H 3.306482 3.873903 7.430264 2.592346 2.073600 34 H 3.422999 2.290399 6.337534 3.353696 2.059856 35 H 4.374085 4.941993 6.946097 2.526168 5.194454 36 H 4.778494 3.909652 5.457757 3.101845 5.179749 37 H 3.805947 4.594043 7.069445 3.843611 5.940972 38 H 5.231915 4.596126 6.387199 0.976271 2.455634 39 H 6.478655 4.487160 4.492455 2.333643 3.858012 40 H 6.916790 2.572490 2.607777 5.834776 5.199821 41 H 8.356741 5.187733 2.591752 4.761156 5.447665 42 H 5.871849 3.444818 6.125433 4.887054 2.129260 43 H 2.452046 6.797035 11.099768 6.190828 6.710571 44 H 8.040155 6.362244 7.082363 4.626336 3.132084 45 H 4.433533 8.668785 12.662248 7.058665 7.992209 46 H 4.901230 7.412110 10.154346 3.969074 5.991556 47 H 6.775762 10.824223 14.525664 8.518810 9.656955 48 H 7.110881 9.867800 12.417621 6.219855 8.098849 6 7 8 9 10 6 N 0.000000 7 N 5.091659 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609138 10.670785 12.634136 0.000000 10 C 3.222641 2.980637 4.501276 10.366702 0.000000 11 C 2.493144 4.460059 5.940995 10.043771 1.559572 12 C 3.562873 2.435464 3.608120 10.394836 1.545835 13 C 4.666822 3.413795 4.407082 11.812864 1.534896 14 C 3.026740 5.387659 7.028650 10.100159 2.552842 15 C 1.294509 4.904984 6.494618 8.864853 2.558651 16 C 5.506866 4.293178 4.675498 12.903347 2.568648 17 C 5.500777 3.694429 4.729766 12.216764 2.550087 18 C 1.380419 6.004564 7.746941 6.860198 4.439605 19 C 6.837161 5.211070 5.222582 14.203276 3.858652 20 C 6.833219 4.715185 5.267820 13.572728 3.841501 21 C 6.035781 2.196547 1.321441 12.223752 3.607111 22 C 2.310345 6.499839 7.948119 7.763297 4.817954 23 C 7.385055 5.360203 5.476398 14.483153 4.324182 24 C 2.458987 6.711180 8.584844 5.385872 5.546770 25 C 6.394662 1.319648 1.353653 11.696606 4.131090 26 C 3.742796 7.899365 9.661450 4.826412 6.834972 27 C 2.834357 6.492421 8.547506 4.827816 5.598380 28 C 4.877157 8.749891 10.577884 3.505768 7.930687 29 C 4.217643 7.498803 9.567375 3.506600 6.889043 30 C 5.070201 8.573658 10.537610 2.591244 7.957277 31 C 6.469863 9.704556 11.673140 1.157465 9.278289 32 H 3.325009 4.972104 6.096199 10.932757 2.140262 33 H 2.945202 2.741988 4.156933 9.416526 2.159468 34 H 4.039388 3.306868 3.916439 11.073480 2.190107 35 H 2.798502 5.294901 7.175586 9.317537 2.829826 36 H 4.063076 5.511924 6.989028 11.063081 2.770562 37 H 3.260645 6.391979 7.985916 10.147354 3.500255 38 H 3.785156 1.939530 4.073106 9.695215 1.941838 39 H 5.283137 3.548282 4.969607 11.525006 2.716204 40 H 7.563694 6.044643 5.772663 15.036528 4.718823 41 H 7.581037 5.292655 5.856649 13.993370 4.713445 42 H 6.381448 3.225871 2.149557 12.822546 4.015809 43 H 3.352698 7.361571 8.691963 7.729663 5.837568 44 H 7.104131 2.100440 2.149791 11.865707 4.966002 45 H 4.102058 8.321344 9.927776 5.627698 7.128967 46 H 2.454164 5.734667 7.876214 5.645875 4.812097 47 H 5.842126 9.705225 11.457129 3.487610 8.911070 48 H 4.846328 7.621360 9.751866 3.488859 7.211313 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525982 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907444 3.876695 2.488327 0.000000 16 C 3.151633 3.094451 1.391814 3.823988 4.481742 17 C 3.571356 3.638558 1.393810 3.636541 4.924496 18 C 3.676960 4.442304 5.911485 4.281161 2.220128 19 C 4.429439 4.394265 2.446961 4.843548 5.816904 20 C 4.741257 4.799343 2.435528 4.689841 6.172158 21 C 4.906914 2.534533 3.630135 6.128937 5.435025 22 C 3.915957 4.588363 6.198481 4.752753 2.437039 23 C 5.062660 5.077192 2.789307 5.182696 6.521386 24 C 4.943722 5.557897 7.046798 5.336505 3.586238 25 C 5.647422 3.482278 4.228026 6.576756 6.158362 26 C 6.168889 6.702313 8.340933 6.600381 4.727595 27 C 5.221937 5.789610 7.053469 5.390262 4.121438 28 C 7.359260 7.823447 9.441748 7.676882 5.974096 29 C 6.582510 7.054491 8.321379 6.660308 5.505287 30 C 7.540190 7.980316 9.436508 7.705976 6.302365 31 C 8.919209 9.304561 10.739033 9.017143 7.717822 32 H 1.092570 2.819871 2.630470 2.149938 2.108218 33 H 2.801265 1.090904 3.464564 4.149150 2.583526 34 H 2.762394 1.088455 2.830491 4.234383 3.119116 35 H 2.165341 4.181710 3.547713 1.089622 2.745668 36 H 2.173326 4.243841 2.708308 1.091592 3.443731 37 H 2.164219 4.701729 4.016708 1.092077 2.717113 38 H 3.225799 2.420651 2.734212 3.779311 3.761190 39 H 3.766050 3.875919 2.128355 3.651251 4.959472 40 H 5.136662 5.075876 3.422149 5.617403 6.451580 41 H 5.627216 5.708557 3.420823 5.398477 7.033818 42 H 5.097113 2.872671 3.943412 6.407540 5.614304 43 H 4.949954 5.468421 7.200706 5.791721 3.496114 44 H 6.495967 4.465830 5.024068 7.292691 6.998827 45 H 6.352811 6.887978 8.610028 6.898617 4.855071 46 H 4.569971 5.179232 6.204778 4.639684 3.714099 47 H 8.297599 8.730636 10.426665 8.647346 6.869664 48 H 7.045086 7.476933 8.566684 6.994290 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633693 6.827454 0.000000 19 C 1.381746 2.781372 7.990719 0.000000 20 C 2.750576 1.389625 8.158221 2.421363 0.000000 21 C 3.761315 4.310896 6.813609 4.518733 4.991466 22 C 6.653460 7.303326 1.365163 8.000756 8.563184 23 C 2.360143 2.382209 8.643344 1.383950 1.382909 24 C 7.908485 7.807553 1.474511 9.259002 9.174056 25 C 4.884924 4.335531 7.259159 5.552317 5.060298 26 C 9.119636 9.163918 2.508819 10.482847 10.526055 27 C 8.102173 7.584412 2.482817 9.406176 8.956617 28 C 10.312644 10.156691 3.777598 11.669500 11.532986 29 C 9.421273 8.751553 3.760971 10.708803 10.114348 30 C 10.451521 9.975814 4.268980 11.775844 11.350075 31 C 11.800739 11.196996 5.702741 13.111167 12.562350 32 H 2.730163 3.848706 4.308639 3.954469 4.809368 33 H 4.129681 4.489620 3.621860 5.458311 5.741268 34 H 2.886225 4.123276 4.772281 4.158201 5.112104 35 H 4.556616 3.852613 4.095666 5.578574 5.003823 36 H 3.369189 3.012592 5.347117 4.151957 3.854501 37 H 4.537838 4.636411 4.297593 5.499072 5.579842 38 H 4.018981 2.901435 4.941868 5.074523 4.220434 39 H 3.346728 1.082510 6.629617 3.863828 2.145743 40 H 2.150206 3.863669 8.635380 1.082354 3.406818 41 H 3.833553 2.163828 8.933086 3.395038 1.083093 42 H 3.700224 4.808433 7.078005 4.385720 5.369780 43 H 7.573009 8.342657 2.208949 8.908603 9.588884 44 H 5.769253 4.883564 7.970890 6.332158 5.513939 45 H 9.243973 9.555130 2.738250 10.607682 10.889878 46 H 7.337878 6.623271 2.669538 8.598757 7.985520 47 H 11.244608 11.186996 4.651642 12.609351 12.561421 48 H 9.757885 8.831066 4.627893 10.992465 10.162620 21 22 23 24 25 21 C 0.000000 22 C 6.878606 0.000000 23 C 5.059387 8.842058 0.000000 24 C 7.796853 2.536421 9.799520 0.000000 25 C 2.090657 7.685066 5.603400 7.941570 0.000000 26 C 8.858055 3.024205 11.097968 1.399388 9.079933 27 C 7.926389 3.767808 9.757167 1.398642 7.711902 28 C 9.884339 4.405456 12.201773 2.419769 9.893031 29 C 9.055958 4.948760 10.991047 2.419813 8.649311 30 C 9.976877 5.208544 12.156848 2.794629 9.699895 31 C 11.201762 6.618672 13.431955 4.228408 10.773455 32 H 4.947212 4.215795 4.824632 5.691175 6.037780 33 H 3.195668 3.839077 6.118455 4.637751 3.873896 34 H 2.645966 4.605487 5.097893 6.031646 4.138473 35 H 6.406641 4.861288 5.736619 4.900050 6.528373 36 H 6.159556 5.777530 4.329354 6.398918 6.583048 37 H 7.008446 4.625873 5.935970 5.362751 7.594563 38 H 3.697147 5.684933 5.120549 5.623538 3.160192 39 H 4.698331 7.295132 3.367642 7.440004 4.283000 40 H 5.025301 8.494596 2.159903 9.968126 6.297049 41 H 5.777225 9.439753 2.140102 9.853651 5.528270 42 H 1.080585 6.936350 5.163030 8.177401 3.149564 43 H 7.617174 1.079287 9.813023 2.940812 8.493924 44 H 3.135119 8.509983 6.189964 8.513112 1.080679 45 H 9.031808 2.727614 11.339845 2.159958 9.481628 46 H 7.302254 4.030900 8.852332 2.142500 6.975161 47 H 10.748631 5.065560 13.191737 3.402125 10.819617 48 H 9.362517 5.889195 11.143576 3.402376 8.723496 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717929 2.452586 2.452730 1.433779 32 H 6.806692 6.141413 8.073275 7.518861 8.387846 33 H 5.731810 4.917598 6.823796 6.153541 7.008327 34 H 7.067732 6.470507 8.280252 7.775340 8.595845 35 H 6.224261 4.701979 7.166585 5.886447 7.024683 36 H 7.680915 6.375571 8.741089 7.614174 8.715066 37 H 6.504471 5.571636 7.605635 6.821269 7.746805 38 H 6.955621 5.255100 7.803165 6.327426 7.532578 39 H 8.826252 7.037786 9.711295 8.112395 9.396678 40 H 11.132494 10.224382 12.368136 11.554367 12.564773 41 H 11.230629 9.507890 12.165841 10.588770 11.876841 42 H 9.167991 8.470846 10.274738 9.656036 10.499835 43 H 2.913650 4.308254 4.247041 5.307073 5.284605 44 H 9.651672 8.132992 10.353621 8.948691 10.033889 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083860 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327265 3.265162 0.000000 34 H 9.959630 2.608896 1.777350 0.000000 35 H 8.271468 3.056879 4.254530 4.738787 0.000000 36 H 9.999294 2.498748 4.718845 4.533592 1.773682 37 H 9.061974 2.475383 4.855805 4.874966 1.772259 38 H 8.700233 4.038326 2.603659 3.470055 3.477685 39 H 10.548629 4.311492 4.531880 4.585636 3.549690 40 H 13.927013 4.477945 6.132910 4.635486 6.447296 41 H 13.026636 5.789066 6.596797 6.113125 5.568039 42 H 11.771217 4.910162 3.575973 2.545163 6.840899 43 H 6.623864 5.149576 4.681497 5.390057 5.915645 44 H 11.009807 6.969148 4.770587 5.190582 7.126346 45 H 4.580014 6.836082 5.939971 7.091127 6.682222 46 H 4.595033 5.574955 4.423316 5.960487 3.854284 47 H 2.673217 8.949860 7.714435 9.121571 8.182216 48 H 2.673264 8.047490 6.637747 8.294676 6.107532 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814120 0.000000 39 H 3.163253 4.707225 2.416149 0.000000 40 H 4.955241 6.143325 6.051626 4.946092 0.000000 41 H 4.522482 6.287175 4.770836 2.497657 4.292754 42 H 6.428763 7.184696 4.526895 5.369498 4.672716 43 H 6.811776 5.584840 6.680560 8.355613 9.334191 44 H 7.266023 8.341989 3.683772 4.666421 7.111651 45 H 7.984680 6.706366 7.484911 9.329381 11.167925 46 H 5.552158 4.970003 4.337052 6.019827 9.470235 47 H 9.723110 8.513960 8.835247 10.768342 13.269640 48 H 7.863770 7.240273 6.405995 8.085220 11.896547 41 42 43 44 45 41 H 0.000000 42 H 6.244320 0.000000 43 H 10.484362 7.601789 0.000000 44 H 5.792657 4.165204 9.321251 0.000000 45 H 11.664993 9.218183 2.253682 10.135958 0.000000 46 H 8.490682 7.914004 4.778573 7.370019 4.288527 47 H 13.215802 11.090552 4.696742 11.287978 2.452415 48 H 10.533771 10.054148 6.327482 8.902195 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994334254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2417 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3363. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 954. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000784 -0.000002873 -0.000001687 2 9 0.000000442 -0.000002225 -0.000000259 3 9 -0.000000417 0.000001300 0.000000277 4 8 -0.000000321 0.000001485 0.000000759 5 7 0.000000426 -0.000000709 0.000002485 6 7 -0.000000245 -0.000000160 -0.000001404 7 7 -0.000000818 0.000000244 0.000004261 8 7 -0.000000260 -0.000000560 0.000005246 9 7 -0.000000491 0.000002157 -0.000000499 10 6 -0.000000185 -0.000000092 0.000000192 11 6 0.000000095 -0.000000226 -0.000001713 12 6 0.000000214 -0.000001343 0.000001424 13 6 0.000000020 0.000000330 0.000000681 14 6 -0.000000178 0.000001243 -0.000002338 15 6 0.000000302 -0.000001072 -0.000002097 16 6 0.000000516 -0.000000507 -0.000000571 17 6 -0.000000265 0.000001833 0.000000643 18 6 0.000000898 -0.000001070 -0.000001273 19 6 -0.000000328 -0.000000490 -0.000000324 20 6 -0.000000317 0.000002250 0.000000444 21 6 0.000000333 -0.000001839 0.000003627 22 6 0.000000334 -0.000002695 -0.000002339 23 6 -0.000000047 0.000000924 0.000000867 24 6 -0.000000114 -0.000000497 -0.000001487 25 6 0.000000257 0.000000145 0.000004567 26 6 -0.000000036 -0.000001271 -0.000001803 27 6 -0.000000150 0.000000881 -0.000000410 28 6 0.000000298 -0.000000467 -0.000001757 29 6 -0.000000414 0.000001781 -0.000000916 30 6 -0.000000208 0.000000803 -0.000000566 31 6 0.000000137 0.000001763 -0.000001186 32 1 0.000000220 -0.000001318 -0.000001862 33 1 0.000000217 -0.000001392 0.000001352 34 1 0.000000468 -0.000002221 0.000001000 35 1 -0.000000252 0.000001853 -0.000002367 36 1 -0.000000237 0.000001433 -0.000002635 37 1 0.000000093 0.000000599 -0.000003869 38 1 -0.000000411 0.000001398 0.000001664 39 1 -0.000000656 0.000002802 0.000000659 40 1 0.000000327 -0.000001341 -0.000000231 41 1 -0.000000596 0.000003344 0.000000886 42 1 0.000000433 -0.000002886 0.000003565 43 1 0.000000657 -0.000003568 -0.000002100 44 1 -0.000000511 0.000001265 0.000005913 45 1 0.000000559 -0.000002400 -0.000002101 46 1 -0.000000336 0.000001703 -0.000000709 47 1 0.000000264 -0.000001211 -0.000001774 48 1 -0.000000504 0.000002901 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000109 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 4.82D-11 DEPred=-5.97D-11 R=-8.07D-01 Trust test=-8.07D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.40105596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62031 0.37969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.146228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742078 2.564966 2 9 0 -3.544096 -1.096310 1.742068 3 9 0 -7.012062 -1.095462 -1.396307 4 8 0 -0.865231 0.259264 -1.277707 5 7 0 -2.115873 2.041384 0.698007 6 7 0 1.541443 -1.027591 0.241459 7 7 0 -1.825203 2.732966 -0.428556 8 7 0 -3.466579 3.760629 0.715336 9 7 0 8.631462 0.989072 -1.646317 10 6 0 -1.554564 -0.222010 -0.147392 11 6 0 -0.891108 -1.573624 0.259095 12 6 0 -1.418867 0.803653 1.001175 13 6 0 -3.034123 -0.459188 -0.479891 14 6 0 -0.807395 -2.533724 -0.931433 15 6 0 0.474804 -1.398863 0.874066 16 6 0 -3.958746 -0.882448 0.470408 17 6 0 -3.520397 -0.262420 -1.771218 18 6 0 2.647329 -0.984035 1.066491 19 6 0 -5.295154 -1.103962 0.198066 20 6 0 -4.854914 -0.471514 -2.097408 21 6 0 -3.096838 2.668745 1.361315 22 6 0 2.403784 -1.338304 2.362195 23 6 0 -5.719126 -0.888645 -1.101628 24 6 0 3.943463 -0.568811 0.499213 25 6 0 -2.662896 3.751177 -0.373875 26 6 0 5.124093 -0.627930 1.248149 27 6 0 4.002216 -0.102761 -0.818188 28 6 0 6.330492 -0.227890 0.702076 29 6 0 5.204159 0.298917 -1.375137 30 6 0 6.375556 0.238894 -0.615459 31 6 0 7.623707 0.653825 -1.186139 32 1 0 -1.536248 -2.013689 1.023194 33 1 0 -0.361595 1.030407 1.145502 34 1 0 -1.833011 0.414643 1.929556 35 1 0 -0.149579 -2.126545 -1.698739 36 1 0 -1.795149 -2.698593 -1.365866 37 1 0 -0.410390 -3.497915 -0.606850 38 1 0 -1.056853 1.213260 -1.356944 39 1 0 -2.821389 0.056160 -2.533925 40 1 0 -5.975930 -1.431724 0.973053 41 1 0 -5.224416 -0.316801 -3.103700 42 1 0 -3.499218 2.303509 2.295316 43 1 0 3.089960 -1.379083 3.194277 44 1 0 -2.689071 4.508821 -1.144043 45 1 0 5.108159 -0.995901 2.267403 46 1 0 3.089254 -0.058946 -1.398330 47 1 0 7.239664 -0.278080 1.289777 48 1 0 5.240066 0.660342 -2.396330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099210 3.602083 6.180503 2.939983 0.000000 6 N 2.557090 5.302760 8.709152 3.123450 4.796145 7 N 5.967296 4.725416 6.518965 2.786002 1.353485 8 N 7.173819 4.964880 6.372684 4.795705 2.186438 9 N 9.345741 12.809145 15.783777 9.531824 11.050268 10 C 3.869023 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392052 3.842002 12 C 3.690738 2.945400 6.374825 2.407525 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912642 14 C 3.907786 4.086967 6.386125 2.814966 5.029791 15 C 1.746877 4.122684 7.829419 3.029060 4.310209 16 C 5.222997 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229186 9.969033 4.402173 5.654824 19 C 6.521445 2.334567 2.343047 4.864207 4.500107 20 C 7.398975 4.104898 2.352475 4.138058 4.650951 21 C 5.973859 3.810597 6.091200 4.213087 1.340094 22 C 1.716314 5.985015 10.141176 5.146607 5.883801 23 C 7.483055 3.586152 1.342122 4.990892 4.980681 24 C 3.981810 7.608317 11.130763 5.192946 6.600621 25 C 7.102599 5.362075 6.591701 4.030132 2.090827 26 C 4.703768 8.694875 12.429723 6.560416 7.735956 27 C 4.972217 8.030497 11.074024 4.902475 6.657869 28 C 6.076777 9.967107 13.534387 7.478989 8.745896 29 C 6.288667 9.391252 12.295561 6.070302 7.804934 30 C 6.760815 10.283006 13.476593 7.271037 8.779438 31 C 8.190624 11.677208 14.741435 8.498595 10.016723 32 H 2.769236 2.321598 6.056539 3.303139 4.109176 33 H 3.306475 3.873904 7.430264 2.592345 2.073600 34 H 3.422990 2.290403 6.337535 3.353696 2.059856 35 H 4.374090 4.941992 6.946098 2.526166 5.194453 36 H 4.778496 3.909652 5.457759 3.101845 5.179751 37 H 3.805952 4.594044 7.069448 3.843609 5.940973 38 H 5.231915 4.596125 6.387195 0.976271 2.455634 39 H 6.478655 4.487161 4.492455 2.333644 3.858012 40 H 6.916783 2.572489 2.607778 5.834776 5.199824 41 H 8.356738 5.187733 2.591753 4.761155 5.447665 42 H 5.871835 3.444832 6.125451 4.887056 2.129260 43 H 2.452044 6.797027 11.099763 6.190828 6.710563 44 H 8.040150 6.362247 7.082364 4.626336 3.132084 45 H 4.433533 8.668771 12.662245 7.058657 7.992168 46 H 4.901231 7.412122 10.154356 3.969100 5.991608 47 H 6.775762 10.824212 14.525662 8.518804 9.656924 48 H 7.110882 9.867810 12.417631 6.219874 8.098892 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670799 12.634142 0.000000 10 C 3.222642 2.980635 4.501280 10.366707 0.000000 11 C 2.493145 4.460058 5.940998 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394840 1.545835 13 C 4.666823 3.413791 4.407089 11.812869 1.534896 14 C 3.026739 5.387657 7.028654 10.100157 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506866 4.293176 4.675508 12.903351 2.568647 17 C 5.500780 3.694423 4.729775 12.216771 2.550087 18 C 1.380419 6.004566 7.746936 6.860199 4.439605 19 C 6.837161 5.211068 5.222594 14.203280 3.858652 20 C 6.833221 4.715179 5.267830 13.572735 3.841501 21 C 6.035779 2.196547 1.321441 12.223754 3.607115 22 C 2.310345 6.499836 7.948108 7.763299 4.817951 23 C 7.385056 5.360199 5.476410 14.483159 4.324182 24 C 2.458987 6.711185 8.584840 5.385873 5.546771 25 C 6.394664 1.319648 1.353653 11.696617 4.131091 26 C 3.742798 7.899347 9.661418 4.826412 6.834966 27 C 2.834355 6.492456 8.547537 4.827816 5.598392 28 C 4.877159 8.749878 10.577857 3.505768 7.930683 29 C 4.217641 7.498837 9.567405 3.506601 6.889054 30 C 5.070201 8.573668 10.537612 2.591244 7.957281 31 C 6.469863 9.704569 11.673143 1.157465 9.278293 32 H 3.325008 4.972103 6.096204 10.932757 2.140262 33 H 2.945201 2.741991 4.156931 9.416529 2.159467 34 H 4.039388 3.306868 3.916439 11.073483 2.190108 35 H 2.798504 5.294897 7.175588 9.317537 2.829826 36 H 4.063076 5.511923 6.989036 11.063080 2.770564 37 H 3.260641 6.391977 7.985921 10.147346 3.500255 38 H 3.785162 1.939529 4.073108 9.695228 1.941838 39 H 5.283141 3.548275 4.969614 11.525015 2.716205 40 H 7.563693 6.044641 5.772676 15.036530 4.718822 41 H 7.581040 5.292648 5.856659 13.993378 4.713445 42 H 6.381444 3.225870 2.149557 12.822543 4.015813 43 H 3.352698 7.361569 8.691949 7.729667 5.837565 44 H 7.104134 2.100440 2.149791 11.865723 4.966003 45 H 4.102063 8.321308 9.927720 5.627697 7.128956 46 H 2.454160 5.734730 7.876273 5.645875 4.812118 47 H 5.842128 9.705199 11.457085 3.487609 8.911063 48 H 4.846325 7.621413 9.751919 3.488860 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481740 17 C 3.571356 3.638558 1.393810 3.636542 4.924495 18 C 3.676960 4.442301 5.911485 4.281162 2.220129 19 C 4.429438 4.394266 2.446961 4.843549 5.816903 20 C 4.741256 4.799343 2.435528 4.689842 6.172158 21 C 4.906917 2.534533 3.630143 6.128942 5.435023 22 C 3.915957 4.588356 6.198478 4.752755 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557896 7.046799 5.336505 3.586237 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168891 6.702295 8.340929 6.600393 4.727597 27 C 5.221935 5.789630 7.053478 5.390247 4.121437 28 C 7.359262 7.823433 9.441745 7.676891 5.974097 29 C 6.582508 7.054509 8.321387 6.660294 5.505286 30 C 7.540191 7.980319 9.436512 7.705974 6.302365 31 C 8.919210 9.304565 10.739037 9.017140 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745669 36 H 2.173325 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717113 38 H 3.225799 2.420652 2.734209 3.779309 3.761192 39 H 3.766052 3.875919 2.128356 3.651254 4.959474 40 H 5.136661 5.075877 3.422148 5.617403 6.451577 41 H 5.627215 5.708557 3.420823 5.398478 7.033817 42 H 5.097117 2.872670 3.943423 6.407546 5.614300 43 H 4.949953 5.468414 7.200701 5.791723 3.496113 44 H 6.495968 4.465831 5.024069 7.292691 6.998828 45 H 6.352816 6.887946 8.610020 6.898640 4.855075 46 H 4.569966 5.179272 6.204794 4.639654 3.714096 47 H 8.297602 8.730613 10.426659 8.647362 6.869665 48 H 7.045083 7.476963 8.566697 6.994267 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827456 0.000000 19 C 1.381746 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761326 4.310904 6.813602 4.518746 4.991476 22 C 6.653454 7.303324 1.365162 8.000751 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908484 7.807556 1.474511 9.259002 9.174059 25 C 4.884928 4.335532 7.259158 5.552321 5.060299 26 C 9.119629 9.163917 2.508820 10.482843 10.526054 27 C 8.102180 7.584422 2.482817 9.406182 8.956626 28 C 10.312640 10.156691 3.777598 11.669497 11.532986 29 C 9.421279 8.751563 3.760971 10.708810 10.114356 30 C 10.451522 9.975819 4.268980 11.775846 11.350080 31 C 11.800742 11.197002 5.702742 13.111170 12.562356 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129681 4.489620 3.621856 5.458312 5.741267 34 H 2.886227 4.123277 4.772277 4.158203 5.112105 35 H 4.556615 3.852613 4.095671 5.578574 5.003823 36 H 3.369190 3.012595 5.347119 4.151959 3.854503 37 H 4.537840 4.636413 4.297593 5.499074 5.579844 38 H 4.018979 2.901431 4.941873 5.074521 4.220429 39 H 3.346728 1.082510 6.629621 3.863828 2.145743 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700240 4.808445 7.077994 4.385738 5.369794 43 H 7.573002 8.342654 2.208949 8.908597 9.588881 44 H 5.769255 4.883563 7.970890 6.332160 5.513938 45 H 9.243963 9.555126 2.738251 10.607674 10.889876 46 H 7.337891 6.623286 2.669538 8.598769 7.985532 47 H 11.244600 11.186994 4.651642 12.609344 12.561420 48 H 9.757897 8.831080 4.627893 10.992476 10.162632 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059399 8.842054 0.000000 24 C 7.796847 2.536422 9.799521 0.000000 25 C 2.090657 7.685059 5.603402 7.941571 0.000000 26 C 8.858023 3.024205 11.097965 1.399388 9.079908 27 C 7.926415 3.767809 9.757174 1.398642 7.711937 28 C 9.884312 4.405457 12.201772 2.419770 9.893011 29 C 9.055982 4.948762 10.991055 2.419813 8.649346 30 C 9.976876 5.208546 12.156852 2.794629 9.699902 31 C 11.201763 6.618674 13.431960 4.228409 10.773465 32 H 4.947217 4.215794 4.824631 5.691174 6.037782 33 H 3.195666 3.839070 6.118455 4.637749 3.873897 34 H 2.645965 4.605478 5.097894 6.031643 4.138473 35 H 6.406643 4.861293 5.736619 4.900053 6.528372 36 H 6.159564 5.777531 4.329356 6.398919 6.583051 37 H 7.008450 4.625875 5.935973 5.362748 7.594564 38 H 3.697148 5.684935 5.120545 5.623545 3.160193 39 H 4.698337 7.295132 3.367642 7.440010 4.283000 40 H 5.025313 8.494589 2.159903 9.968125 6.297053 41 H 5.777234 9.439751 2.140102 9.853654 5.528270 42 H 1.080585 6.936333 5.163048 8.177391 3.149564 43 H 7.617160 1.079287 9.813018 2.940813 8.493916 44 H 3.135119 8.509979 6.189965 8.513116 1.080679 45 H 9.031755 2.727613 11.339841 2.159958 9.481582 46 H 7.302306 4.030902 8.852344 2.142500 6.975225 47 H 10.748589 5.065559 13.191734 3.402125 10.819581 48 H 9.362561 5.889197 11.143587 3.402376 8.723554 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806694 6.141410 8.073276 7.518859 8.387846 33 H 5.731788 4.917621 6.823779 6.153561 7.008329 34 H 7.067714 6.470524 8.280237 7.775356 8.595845 35 H 6.224276 4.701965 7.166598 5.886433 7.024684 36 H 7.680927 6.375558 8.741099 7.614163 8.715065 37 H 6.504487 5.571610 7.605646 6.821244 7.746798 38 H 6.955616 5.255126 7.803162 6.327451 7.532589 39 H 8.826254 7.037798 9.711298 8.112407 9.396686 40 H 11.132488 10.224387 12.368131 11.554372 12.564774 41 H 11.230630 9.507898 12.165843 10.588779 11.876847 42 H 9.167955 8.470866 10.274707 9.656055 10.499829 43 H 2.913648 4.308258 4.247041 5.307077 5.284608 44 H 9.651649 8.133031 10.353603 8.948731 10.033900 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265164 0.000000 34 H 9.959632 2.608900 1.777350 0.000000 35 H 8.271468 3.056879 4.254528 4.738788 0.000000 36 H 9.999293 2.498746 4.718844 4.533595 1.773681 37 H 9.061967 2.475384 4.855803 4.874969 1.772259 38 H 8.700245 4.038326 2.603662 3.470056 3.477682 39 H 10.548638 4.311492 4.531879 4.585637 3.549691 40 H 13.927015 4.477943 6.132911 4.635488 6.447295 41 H 13.026643 5.789064 6.596796 6.113126 5.568040 42 H 11.771213 4.910168 3.575968 2.545161 6.840902 43 H 6.623867 5.149575 4.681490 5.390047 5.915650 44 H 11.009821 6.969150 4.770589 5.190582 7.126345 45 H 4.580014 6.836088 5.939933 7.091094 6.682249 46 H 4.595033 5.574950 4.423361 5.960520 3.854251 47 H 2.673218 8.949862 7.714408 9.121547 8.182234 48 H 2.673265 8.047486 6.637780 8.294702 6.107508 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814118 0.000000 39 H 3.163257 4.707227 2.416144 0.000000 40 H 4.955242 6.143327 6.051623 4.946092 0.000000 41 H 4.522485 6.287177 4.770831 2.497655 4.292754 42 H 6.428774 7.184703 4.526896 5.369507 4.672735 43 H 6.811777 5.584842 6.680562 8.355613 9.334182 44 H 7.266025 8.341989 3.683773 4.666419 7.111653 45 H 7.984703 6.706399 7.484896 9.329380 11.167915 46 H 5.552133 4.969956 4.337099 6.019844 9.470245 47 H 9.723126 8.513980 8.835238 10.768343 13.269632 48 H 7.863750 7.240235 6.406032 8.085236 11.896556 41 42 43 44 45 41 H 0.000000 42 H 6.244334 0.000000 43 H 10.484360 7.601768 0.000000 44 H 5.792655 4.165204 9.321246 0.000000 45 H 11.664992 9.218126 2.253676 10.135913 0.000000 46 H 8.490694 7.914050 4.778577 7.370088 4.288527 47 H 13.215802 11.090505 4.696741 11.287944 2.452413 48 H 10.533783 10.054185 6.327487 8.902260 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992610490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2308 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000002922 -0.000001890 2 9 0.000000435 -0.000002181 -0.000000334 3 9 -0.000000289 0.000001307 0.000000341 4 8 -0.000000295 0.000001408 0.000000640 5 7 0.000000268 -0.000000764 0.000002604 6 7 -0.000000021 -0.000000230 -0.000001431 7 7 -0.000000465 0.000000479 0.000003810 8 7 -0.000000128 -0.000000816 0.000005211 9 7 -0.000000355 0.000002204 -0.000000621 10 6 -0.000000061 0.000000033 0.000000192 11 6 0.000000091 -0.000000320 -0.000001603 12 6 0.000000214 -0.000001320 0.000001387 13 6 0.000000015 0.000000407 0.000000355 14 6 -0.000000132 0.000001094 -0.000002517 15 6 0.000000307 -0.000000996 -0.000001786 16 6 0.000000244 -0.000000660 -0.000000157 17 6 -0.000000376 0.000001857 0.000000528 18 6 0.000000423 -0.000001135 -0.000001449 19 6 -0.000000107 -0.000000466 -0.000000160 20 6 -0.000000395 0.000002204 0.000000587 21 6 0.000000118 -0.000001738 0.000003897 22 6 0.000000462 -0.000002658 -0.000002081 23 6 -0.000000145 0.000000997 0.000000482 24 6 0.000000056 -0.000000467 -0.000001427 25 6 0.000000103 0.000000073 0.000004777 26 6 0.000000236 -0.000001256 -0.000001742 27 6 -0.000000126 0.000001030 -0.000000776 28 6 0.000000223 -0.000000500 -0.000001770 29 6 -0.000000206 0.000001770 -0.000000685 30 6 -0.000000110 0.000000899 -0.000000872 31 6 -0.000000410 0.000001577 -0.000000808 32 1 0.000000263 -0.000001275 -0.000001862 33 1 0.000000215 -0.000001359 0.000001352 34 1 0.000000413 -0.000002281 0.000001001 35 1 -0.000000268 0.000001897 -0.000002328 36 1 -0.000000213 0.000001459 -0.000002612 37 1 0.000000035 0.000000638 -0.000003831 38 1 -0.000000382 0.000001471 0.000001720 39 1 -0.000000584 0.000002776 0.000000739 40 1 0.000000295 -0.000001353 -0.000000233 41 1 -0.000000627 0.000003331 0.000000884 42 1 0.000000415 -0.000002825 0.000003524 43 1 0.000000705 -0.000003562 -0.000002134 44 1 -0.000000463 0.000001220 0.000005874 45 1 0.000000536 -0.000002444 -0.000002130 46 1 -0.000000333 0.000001720 -0.000000652 47 1 0.000000260 -0.000001251 -0.000001786 48 1 -0.000000548 0.000002927 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001593 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 0.000000046 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= -7.00D-11 DEPred=-2.15D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.58914907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-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 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 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0.00000 0.00000 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.685783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748013 -1.742076 2.564970 2 9 0 -3.544097 -1.096304 1.742071 3 9 0 -7.012061 -1.095465 -1.396306 4 8 0 -0.865229 0.259260 -1.277707 5 7 0 -2.115873 2.041385 0.698001 6 7 0 1.541443 -1.027591 0.241462 7 7 0 -1.825200 2.732965 -0.428563 8 7 0 -3.466581 3.760628 0.715321 9 7 0 8.631459 0.989078 -1.646317 10 6 0 -1.554563 -0.222011 -0.147391 11 6 0 -0.891108 -1.573624 0.259101 12 6 0 -1.418867 0.803656 1.001173 13 6 0 -3.034122 -0.459189 -0.479890 14 6 0 -0.807396 -2.533728 -0.931424 15 6 0 0.474804 -1.398862 0.874071 16 6 0 -3.958747 -0.882445 0.470410 17 6 0 -3.520395 -0.262425 -1.771218 18 6 0 2.647329 -0.984035 1.066493 19 6 0 -5.295154 -1.103960 0.198067 20 6 0 -4.854913 -0.471520 -2.097408 21 6 0 -3.096840 2.668747 1.361304 22 6 0 2.403786 -1.338303 2.362197 23 6 0 -5.719125 -0.888647 -1.101627 24 6 0 3.943463 -0.568810 0.499214 25 6 0 -2.662894 3.751175 -0.373887 26 6 0 5.124099 -0.627960 1.248138 27 6 0 4.002210 -0.102729 -0.818177 28 6 0 6.330497 -0.227919 0.702065 29 6 0 5.204152 0.298951 -1.375126 30 6 0 6.375554 0.238897 -0.615459 31 6 0 7.623704 0.653830 -1.186139 32 1 0 -1.536248 -2.013686 1.023201 33 1 0 -0.361595 1.030410 1.145500 34 1 0 -1.833012 0.414648 1.929555 35 1 0 -0.149579 -2.126552 -1.698732 36 1 0 -1.795150 -2.698598 -1.365857 37 1 0 -0.410392 -3.497918 -0.606838 38 1 0 -1.056850 1.213256 -1.356946 39 1 0 -2.821387 0.056152 -2.533926 40 1 0 -5.975931 -1.431720 0.973055 41 1 0 -5.224414 -0.316810 -3.103700 42 1 0 -3.499224 2.303513 2.295304 43 1 0 3.089962 -1.379079 3.194279 44 1 0 -2.689068 4.508817 -1.144057 45 1 0 5.108170 -0.995959 2.267383 46 1 0 3.089243 -0.058891 -1.398310 47 1 0 7.239673 -0.278133 1.289757 48 1 0 5.240054 0.660401 -2.396309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417736 0.000000 3 F 8.736622 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099215 3.602082 6.180502 2.939983 0.000000 6 N 2.557090 5.302760 8.709152 3.123449 4.796144 7 N 5.967299 4.725417 6.518967 2.786002 1.353485 8 N 7.173824 4.964878 6.372679 4.795704 2.186438 9 N 9.345740 12.809143 15.783774 9.531820 11.050263 10 C 3.869025 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358858 2.392052 3.842002 12 C 3.690742 2.945400 6.374824 2.407525 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912642 14 C 3.907785 4.086967 6.386124 2.814967 5.029791 15 C 1.746877 4.122685 7.829420 3.029060 4.310210 16 C 5.223000 1.354544 3.585071 3.732192 3.463635 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229187 9.969033 4.402172 5.654825 19 C 6.521448 2.334567 2.343047 4.864207 4.500106 20 C 7.398977 4.104898 2.352475 4.138058 4.650951 21 C 5.973865 3.810594 6.091196 4.213086 1.340094 22 C 1.716314 5.985018 10.141178 5.146608 5.883805 23 C 7.483057 3.586152 1.342122 4.990892 4.980681 24 C 3.981809 7.608318 11.130762 5.192944 6.600620 25 C 7.102603 5.362075 6.591700 4.030131 2.090827 26 C 4.703768 8.694880 12.429724 6.560420 7.735971 27 C 4.972217 8.030492 11.074020 4.902465 6.657849 28 C 6.076777 9.967111 13.534387 7.478991 8.745908 29 C 6.288666 9.391247 12.295556 6.070293 7.804915 30 C 6.760814 10.283005 13.476590 7.271034 8.779435 31 C 8.190623 11.677207 14.741432 8.498592 10.016719 32 H 2.769237 2.321599 6.056539 3.303139 4.109175 33 H 3.306479 3.873904 7.430264 2.592345 2.073600 34 H 3.422995 2.290402 6.337535 3.353696 2.059856 35 H 4.374088 4.941992 6.946097 2.526166 5.194453 36 H 4.778495 3.909652 5.457758 3.101845 5.179750 37 H 3.805949 4.594044 7.069447 3.843609 5.940973 38 H 5.231916 4.596125 6.387196 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333644 3.858012 40 H 6.916786 2.572490 2.607778 5.834776 5.199823 41 H 8.356739 5.187733 2.591752 4.761155 5.447664 42 H 5.871842 3.444827 6.125444 4.887055 2.129260 43 H 2.452045 6.797030 11.099765 6.190828 6.710566 44 H 8.040153 6.362247 7.082363 4.626336 3.132084 45 H 4.433533 8.668780 12.662247 7.058663 7.992197 46 H 4.901230 7.412113 10.154350 3.969082 5.991570 47 H 6.775762 10.824218 14.525663 8.518809 9.656945 48 H 7.110881 9.867802 12.417624 6.219861 8.098860 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609138 10.670791 12.634136 0.000000 10 C 3.222641 2.980636 4.501278 10.366704 0.000000 11 C 2.493144 4.460059 5.940997 10.043771 1.559572 12 C 3.562872 2.435465 3.608120 10.394837 1.545835 13 C 4.666822 3.413793 4.407086 11.812866 1.534896 14 C 3.026740 5.387657 7.028652 10.100159 2.552841 15 C 1.294509 4.904984 6.494618 8.864853 2.558650 16 C 5.506866 4.293177 4.675504 12.903348 2.568648 17 C 5.500778 3.694425 4.729771 12.216767 2.550087 18 C 1.380419 6.004565 7.746938 6.860198 4.439605 19 C 6.837161 5.211069 5.222590 14.203277 3.858652 20 C 6.833220 4.715181 5.267826 13.572731 3.841501 21 C 6.035779 2.196547 1.321441 12.223750 3.607113 22 C 2.310345 6.499838 7.948114 7.763298 4.817952 23 C 7.385055 5.360200 5.476406 14.483156 4.324182 24 C 2.458987 6.711182 8.584841 5.385872 5.546770 25 C 6.394662 1.319648 1.353653 11.696609 4.131090 26 C 3.742797 7.899361 9.661438 4.826412 6.834970 27 C 2.834356 6.492431 8.547513 4.827816 5.598384 28 C 4.877158 8.749888 10.577874 3.505768 7.930686 29 C 4.217643 7.498813 9.567382 3.506601 6.889047 30 C 5.070201 8.573662 10.537609 2.591244 7.957278 31 C 6.469863 9.704561 11.673139 1.157465 9.278291 32 H 3.325009 4.972104 6.096202 10.932757 2.140262 33 H 2.945200 2.741990 4.156932 9.416526 2.159467 34 H 4.039388 3.306868 3.916439 11.073480 2.190108 35 H 2.798504 5.294898 7.175587 9.317538 2.829826 36 H 4.063077 5.511923 6.989033 11.063082 2.770563 37 H 3.260642 6.391978 7.985919 10.147350 3.500255 38 H 3.785159 1.939529 4.073107 9.695222 1.941838 39 H 5.283139 3.548277 4.969610 11.525011 2.716205 40 H 7.563693 6.044642 5.772672 15.036529 4.718823 41 H 7.581038 5.292650 5.856655 13.993374 4.713445 42 H 6.381445 3.225871 2.149557 12.822542 4.015811 43 H 3.352698 7.361570 8.691955 7.729665 5.837566 44 H 7.104132 2.100440 2.149791 11.865713 4.966002 45 H 4.102060 8.321335 9.927757 5.627698 7.128964 46 H 2.454163 5.734685 7.876230 5.645875 4.812103 47 H 5.842126 9.705219 11.457114 3.487609 8.911068 48 H 4.846327 7.621375 9.751880 3.488860 7.211318 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094452 1.391814 3.823988 4.481741 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442303 5.911485 4.281161 2.220129 19 C 4.429438 4.394266 2.446961 4.843548 5.816903 20 C 4.741256 4.799343 2.435528 4.689841 6.172158 21 C 4.906916 2.534533 3.630140 6.128940 5.435024 22 C 3.915957 4.588360 6.198479 4.752754 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557896 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158362 26 C 6.168889 6.702307 8.340932 6.600384 4.727595 27 C 5.221936 5.789615 7.053472 5.390258 4.121438 28 C 7.359261 7.823442 9.441747 7.676884 5.974096 29 C 6.582510 7.054495 8.321381 6.660304 5.505287 30 C 7.540191 7.980316 9.436510 7.705975 6.302365 31 C 8.919210 9.304562 10.739034 9.017142 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108218 33 H 2.801265 1.090904 3.464564 4.149148 2.583525 34 H 2.762395 1.088455 2.830492 4.234384 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745669 36 H 2.173326 4.243842 2.708309 1.091592 3.443731 37 H 2.164219 4.701729 4.016709 1.092077 2.717112 38 H 3.225799 2.420651 2.734210 3.779310 3.761191 39 H 3.766051 3.875919 2.128356 3.651253 4.959474 40 H 5.136661 5.075877 3.422149 5.617403 6.451578 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097116 2.872670 3.943418 6.407544 5.614302 43 H 4.949954 5.468417 7.200703 5.791722 3.496114 44 H 6.495968 4.465831 5.024068 7.292690 6.998828 45 H 6.352813 6.887968 8.610026 6.898624 4.855072 46 H 4.569969 5.179243 6.204783 4.639676 3.714098 47 H 8.297600 8.730628 10.426663 8.647351 6.869664 48 H 7.045085 7.476940 8.566688 6.994283 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827455 0.000000 19 C 1.381746 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761322 4.310901 6.813605 4.518741 4.991472 22 C 6.653456 7.303325 1.365162 8.000753 8.563183 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908484 7.807555 1.474511 9.259002 9.174057 25 C 4.884927 4.335531 7.259158 5.552320 5.060298 26 C 9.119633 9.163919 2.508819 10.482846 10.526055 27 C 8.102175 7.584416 2.482817 9.406178 8.956621 28 C 10.312642 10.156692 3.777598 11.669499 11.532986 29 C 9.421274 8.751557 3.760971 10.708806 10.114351 30 C 10.451521 9.975816 4.268980 11.775844 11.350077 31 C 11.800740 11.196999 5.702742 13.111168 12.562352 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129681 4.489620 3.621858 5.458312 5.741268 34 H 2.886227 4.123277 4.772279 4.158202 5.112104 35 H 4.556614 3.852612 4.095669 5.578573 5.003822 36 H 3.369189 3.012594 5.347118 4.151958 3.854502 37 H 4.537839 4.636412 4.297592 5.499074 5.579844 38 H 4.018979 2.901432 4.941871 5.074522 4.220430 39 H 3.346728 1.082510 6.629620 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700234 4.808440 7.077999 4.385731 5.369788 43 H 7.573005 8.342655 2.208949 8.908600 9.588882 44 H 5.769254 4.883563 7.970890 6.332159 5.513938 45 H 9.243969 9.555129 2.738250 10.607680 10.889878 46 H 7.337882 6.623277 2.669538 8.598761 7.985525 47 H 11.244605 11.186996 4.651642 12.609348 12.561421 48 H 9.757889 8.831071 4.627893 10.992468 10.162625 21 22 23 24 25 21 C 0.000000 22 C 6.878599 0.000000 23 C 5.059394 8.842056 0.000000 24 C 7.796849 2.536421 9.799521 0.000000 25 C 2.090657 7.685063 5.603401 7.941570 0.000000 26 C 8.858043 3.024205 11.097967 1.399388 9.079926 27 C 7.926394 3.767808 9.757170 1.398642 7.711911 28 C 9.884328 4.405457 12.201773 2.419770 9.893025 29 C 9.055963 4.948761 10.991050 2.419813 8.649320 30 C 9.976874 5.208545 12.156849 2.794629 9.699897 31 C 11.201760 6.618673 13.431957 4.228408 10.773458 32 H 4.947216 4.215794 4.824631 5.691175 6.037782 33 H 3.195667 3.839073 6.118455 4.637749 3.873897 34 H 2.645965 4.605483 5.097894 6.031644 4.138473 35 H 6.406642 4.861291 5.736618 4.900053 6.528372 36 H 6.159561 5.777530 4.329355 6.398919 6.583050 37 H 7.008449 4.625873 5.935972 5.362749 7.594563 38 H 3.697147 5.684935 5.120546 5.623542 3.160192 39 H 4.698335 7.295132 3.367642 7.440007 4.282999 40 H 5.025309 8.494592 2.159903 9.968125 6.297052 41 H 5.777230 9.439752 2.140102 9.853652 5.528269 42 H 1.080585 6.936341 5.163041 8.177394 3.149564 43 H 7.617166 1.079287 9.813020 2.940812 8.493920 44 H 3.135119 8.509982 6.189965 8.513114 1.080679 45 H 9.031790 2.727614 11.339844 2.159958 9.481615 46 H 7.302267 4.030901 8.852336 2.142500 6.975179 47 H 10.748616 5.065560 13.191736 3.402125 10.819606 48 H 9.362528 5.889195 11.143580 3.402376 8.723512 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452586 2.452730 1.433779 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731803 4.917603 6.823790 6.153546 7.008327 34 H 7.067726 6.470511 8.280247 7.775344 8.595844 35 H 6.224267 4.701976 7.166590 5.886444 7.024685 36 H 7.680919 6.375568 8.741092 7.614172 8.715066 37 H 6.504474 5.571627 7.605636 6.821260 7.746801 38 H 6.955622 5.255110 7.803167 6.327435 7.532584 39 H 8.826254 7.037791 9.711298 8.112401 9.396682 40 H 11.132491 10.224383 12.368133 11.554368 12.564773 41 H 11.230629 9.507893 12.165842 10.588773 11.876844 42 H 9.167976 8.470848 10.274724 9.656039 10.499830 43 H 2.913650 4.308255 4.247042 5.307075 5.284606 44 H 9.651666 8.133004 10.353617 8.948703 10.033893 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386469 1.082583 3.865989 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327265 3.265163 0.000000 34 H 9.959630 2.608899 1.777350 0.000000 35 H 8.271469 3.056879 4.254529 4.738788 0.000000 36 H 9.999294 2.498746 4.718845 4.533594 1.773682 37 H 9.061970 2.475384 4.855804 4.874968 1.772259 38 H 8.700239 4.038326 2.603661 3.470056 3.477683 39 H 10.548634 4.311492 4.531880 4.585637 3.549691 40 H 13.927013 4.477944 6.132910 4.635488 6.447295 41 H 13.026639 5.789065 6.596796 6.113125 5.568039 42 H 11.771212 4.910166 3.575969 2.545161 6.840901 43 H 6.623865 5.149576 4.681493 5.390052 5.915648 44 H 11.009812 6.969149 4.770589 5.190582 7.126344 45 H 4.580014 6.836084 5.939959 7.091117 6.682232 46 H 4.595033 5.574953 4.423327 5.960496 3.854275 47 H 2.673218 8.949860 7.714426 9.121563 8.182223 48 H 2.673265 8.047488 6.637755 8.294682 6.107525 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814118 0.000000 39 H 3.163257 4.707227 2.416146 0.000000 40 H 4.955241 6.143327 6.051624 4.946092 0.000000 41 H 4.522484 6.287176 4.770832 2.497655 4.292754 42 H 6.428770 7.184701 4.526895 5.369503 4.672728 43 H 6.811776 5.584841 6.680562 8.355613 9.334186 44 H 7.266024 8.341989 3.683772 4.666419 7.111653 45 H 7.984687 6.706375 7.484909 9.329382 11.167921 46 H 5.552152 4.969988 4.337068 6.019834 9.470237 47 H 9.723115 8.513964 8.835247 10.768344 13.269637 48 H 7.863765 7.240260 6.406008 8.085226 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244328 0.000000 43 H 10.484360 7.601777 0.000000 44 H 5.792655 4.165204 9.321248 0.000000 45 H 11.664993 9.218162 2.253681 10.135945 0.000000 46 H 8.490687 7.914015 4.778574 7.370039 4.288527 47 H 13.215803 11.090534 4.696742 11.287969 2.452414 48 H 10.533776 10.054155 6.327484 8.902214 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993859372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2468 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000693 -0.000002925 -0.000001890 2 9 0.000000427 -0.000002188 -0.000000313 3 9 -0.000000375 0.000001300 0.000000305 4 8 -0.000000302 0.000001444 0.000000699 5 7 0.000000157 -0.000000808 0.000002855 6 7 -0.000000110 -0.000000231 -0.000001403 7 7 -0.000000456 0.000000215 0.000003977 8 7 -0.000000084 -0.000000860 0.000005256 9 7 -0.000000460 0.000002164 -0.000000556 10 6 -0.000000171 -0.000000046 0.000000158 11 6 0.000000105 -0.000000278 -0.000001613 12 6 0.000000185 -0.000001275 0.000001354 13 6 -0.000000087 0.000000350 0.000000491 14 6 -0.000000140 0.000001141 -0.000002481 15 6 0.000000220 -0.000001022 -0.000001860 16 6 0.000000367 -0.000000565 -0.000000473 17 6 -0.000000237 0.000001841 0.000000721 18 6 0.000000696 -0.000001068 -0.000001451 19 6 -0.000000079 -0.000000470 -0.000000144 20 6 -0.000000373 0.000002231 0.000000486 21 6 0.000000338 -0.000001752 0.000003599 22 6 0.000000449 -0.000002660 -0.000002137 23 6 -0.000000133 0.000000954 0.000000665 24 6 0.000000027 -0.000000474 -0.000001428 25 6 -0.000000095 0.000000387 0.000004752 26 6 0.000000042 -0.000001275 -0.000001788 27 6 -0.000000188 0.000000945 -0.000000578 28 6 0.000000229 -0.000000555 -0.000001558 29 6 -0.000000424 0.000001771 -0.000000854 30 6 -0.000000177 0.000000861 -0.000000784 31 6 0.000000027 0.000001729 -0.000001037 32 1 0.000000280 -0.000001284 -0.000001873 33 1 0.000000223 -0.000001364 0.000001359 34 1 0.000000448 -0.000002241 0.000000967 35 1 -0.000000277 0.000001876 -0.000002327 36 1 -0.000000199 0.000001456 -0.000002611 37 1 0.000000048 0.000000623 -0.000003842 38 1 -0.000000368 0.000001433 0.000001672 39 1 -0.000000605 0.000002786 0.000000708 40 1 0.000000294 -0.000001353 -0.000000243 41 1 -0.000000639 0.000003341 0.000000853 42 1 0.000000455 -0.000002812 0.000003477 43 1 0.000000707 -0.000003564 -0.000002119 44 1 -0.000000458 0.000001224 0.000005870 45 1 0.000000552 -0.000002391 -0.000002128 46 1 -0.000000310 0.000001688 -0.000000686 47 1 0.000000292 -0.000001200 -0.000001773 48 1 -0.000000512 0.000002901 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000070 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= 4.05D-11 DEPred=-4.69D-12 R=-8.64D+00 Trust test=-8.64D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.64294847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000035 0.000004 NO Predicted change in Energy=-1.864332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742080 2.564959 2 9 0 -3.544093 -1.096318 1.742065 3 9 0 -7.012065 -1.095461 -1.396303 4 8 0 -0.865234 0.259268 -1.277709 5 7 0 -2.115872 2.041382 0.698012 6 7 0 1.541443 -1.027592 0.241454 7 7 0 -1.825210 2.732965 -0.428553 8 7 0 -3.466572 3.760632 0.715354 9 7 0 8.631467 0.989065 -1.646312 10 6 0 -1.554565 -0.222010 -0.147395 11 6 0 -0.891108 -1.573625 0.259087 12 6 0 -1.418866 0.803650 1.001175 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807394 -2.533720 -0.931445 15 6 0 0.474803 -1.398865 0.874059 16 6 0 -3.958746 -0.882451 0.470407 17 6 0 -3.520400 -0.262415 -1.771217 18 6 0 2.647327 -0.984035 1.066489 19 6 0 -5.295154 -1.103965 0.198066 20 6 0 -4.854918 -0.471509 -2.097406 21 6 0 -3.096829 2.668746 1.361328 22 6 0 2.403780 -1.338305 2.362191 23 6 0 -5.719129 -0.888644 -1.101625 24 6 0 3.943463 -0.568811 0.499213 25 6 0 -2.662897 3.751179 -0.373864 26 6 0 5.124087 -0.627898 1.248161 27 6 0 4.002223 -0.102793 -0.818199 28 6 0 6.330486 -0.227860 0.702089 29 6 0 5.204168 0.298883 -1.375148 30 6 0 6.375558 0.238891 -0.615457 31 6 0 7.623710 0.653820 -1.186136 32 1 0 -1.536248 -2.013694 1.023184 33 1 0 -0.361593 1.030404 1.145499 34 1 0 -1.833007 0.414639 1.929556 35 1 0 -0.149580 -2.126537 -1.698751 36 1 0 -1.795149 -2.698590 -1.365878 37 1 0 -0.410386 -3.497911 -0.606867 38 1 0 -1.056861 1.213263 -1.356946 39 1 0 -2.821395 0.056168 -2.533926 40 1 0 -5.975928 -1.431731 0.973054 41 1 0 -5.224422 -0.316792 -3.103696 42 1 0 -3.499203 2.303510 2.295332 43 1 0 3.089954 -1.379086 3.194275 44 1 0 -2.689077 4.508824 -1.144030 45 1 0 5.108148 -0.995842 2.267425 46 1 0 3.089266 -0.059001 -1.398351 47 1 0 7.239653 -0.278025 1.289800 48 1 0 5.240080 0.660283 -2.396349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099205 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709154 3.123454 4.796145 7 N 5.967294 4.725416 6.518961 2.786000 1.353484 8 N 7.173811 4.964887 6.372695 4.795708 2.186438 9 N 9.345742 12.809144 15.783784 9.531830 11.050272 10 C 3.869020 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690732 2.945402 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086967 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029061 4.310208 16 C 5.222991 1.354544 3.585071 3.732191 3.463638 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969033 4.402176 5.654821 19 C 6.521439 2.334567 2.343047 4.864207 4.500109 20 C 7.398971 4.104898 2.352476 4.138057 4.650952 21 C 5.973850 3.810606 6.091212 4.213089 1.340094 22 C 1.716314 5.985007 10.141173 5.146607 5.883794 23 C 7.483050 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608314 11.130765 5.192950 6.600619 25 C 7.102594 5.362078 6.591703 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560415 7.735937 27 C 4.972218 8.030501 11.074030 4.902487 6.657888 28 C 6.076777 9.967100 13.534388 7.478989 8.745882 29 C 6.288668 9.391255 12.295568 6.070313 7.804952 30 C 6.760815 10.283004 13.476597 7.271043 8.779440 31 C 8.190625 11.677208 14.741440 8.498601 10.016726 32 H 2.769236 2.321597 6.056537 3.303138 4.109178 33 H 3.306470 3.873906 7.430265 2.592343 2.073600 34 H 3.422983 2.290406 6.337537 3.353696 2.059856 35 H 4.374094 4.941992 6.946099 2.526163 5.194451 36 H 4.778497 3.909654 5.457762 3.101844 5.179753 37 H 3.805956 4.594045 7.069452 3.843607 5.940973 38 H 5.231916 4.596124 6.387191 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333645 3.858012 40 H 6.916775 2.572489 2.607779 5.834775 5.199826 41 H 8.356734 5.187732 2.591753 4.761155 5.447665 42 H 5.871822 3.444844 6.125469 4.887058 2.129260 43 H 2.452043 6.797018 11.099758 6.190828 6.710555 44 H 8.040146 6.362249 7.082363 4.626338 3.132084 45 H 4.433534 8.668758 12.662242 7.058652 7.992137 46 H 4.901232 7.412131 10.154365 3.969120 5.991645 47 H 6.775762 10.824201 14.525661 8.518802 9.656900 48 H 7.110882 9.867817 12.417640 6.219890 8.098922 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670811 12.634144 0.000000 10 C 3.222644 2.980634 4.501283 10.366711 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562871 2.435466 3.608121 10.394842 1.545835 13 C 4.666824 3.413788 4.407096 11.812874 1.534895 14 C 3.026739 5.387654 7.028658 10.100156 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293174 4.675516 12.903353 2.568647 17 C 5.500782 3.694418 4.729782 12.216778 2.550087 18 C 1.380420 6.004567 7.746931 6.860199 4.439605 19 C 6.837161 5.211065 5.222605 14.203283 3.858652 20 C 6.833223 4.715173 5.267840 13.572743 3.841501 21 C 6.035777 2.196546 1.321441 12.223753 3.607118 22 C 2.310345 6.499834 7.948098 7.763300 4.817949 23 C 7.385058 5.360194 5.476421 14.483165 4.324182 24 C 2.458987 6.711189 8.584836 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696626 4.131092 26 C 3.742799 7.899335 9.661392 4.826413 6.834962 27 C 2.834353 6.492482 8.547558 4.827817 5.598400 28 C 4.877160 8.749869 10.577835 3.505768 7.930680 29 C 4.217640 7.498863 9.567426 3.506602 6.889062 30 C 5.070201 8.573676 10.537611 2.591244 7.957284 31 C 6.469863 9.704579 11.673145 1.157465 9.278297 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945198 2.741994 4.156930 9.416530 2.159467 34 H 4.039386 3.306868 3.916438 11.073482 2.190109 35 H 2.798506 5.294893 7.175590 9.317537 2.829825 36 H 4.063077 5.511921 6.989044 11.063080 2.770565 37 H 3.260638 6.391975 7.985925 10.147340 3.500255 38 H 3.785168 1.939528 4.073110 9.695240 1.941838 39 H 5.283146 3.548270 4.969620 11.525025 2.716206 40 H 7.563692 6.044639 5.772686 15.036532 4.718822 41 H 7.581042 5.292642 5.856669 13.993387 4.713444 42 H 6.381439 3.225869 2.149558 12.822537 4.015816 43 H 3.352698 7.361567 8.691938 7.729669 5.837562 44 H 7.104138 2.100440 2.149791 11.865736 4.966004 45 H 4.102066 8.321282 9.927678 5.627697 7.128949 46 H 2.454156 5.734776 7.876316 5.645876 4.812133 47 H 5.842129 9.705181 11.457051 3.487609 8.911057 48 H 4.846323 7.621453 9.751956 3.488861 7.211341 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924495 18 C 3.676961 4.442298 5.911485 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630150 6.128946 5.435021 22 C 3.915956 4.588350 6.198474 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557894 7.046800 5.336506 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168893 6.702280 8.340925 6.600402 4.727598 27 C 5.221933 5.789643 7.053485 5.390237 4.121436 28 C 7.359264 7.823421 9.441743 7.676898 5.974098 29 C 6.582507 7.054521 8.321395 6.660284 5.505285 30 C 7.540191 7.980319 9.436515 7.705973 6.302365 31 C 8.919210 9.304566 10.739041 9.017139 7.717823 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779307 3.761195 39 H 3.766052 3.875920 2.128356 3.651255 4.959476 40 H 5.136660 5.075878 3.422148 5.617405 6.451574 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943432 6.407551 5.614296 43 H 4.949953 5.468407 7.200697 5.791724 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998829 45 H 6.352821 6.887922 8.610014 6.898658 4.855078 46 H 4.569963 5.179299 6.204806 4.639633 3.714094 47 H 8.297604 8.730594 10.426655 8.647373 6.869666 48 H 7.045080 7.476983 8.566708 6.994251 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310912 6.813595 4.518757 4.991485 22 C 6.653449 7.303322 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908483 7.807559 1.474510 9.259002 9.174062 25 C 4.884930 4.335533 7.259157 5.552323 5.060301 26 C 9.119624 9.163917 2.508820 10.482839 10.526054 27 C 8.102185 7.584431 2.482817 9.406187 8.956633 28 C 10.312636 10.156692 3.777598 11.669494 11.532988 29 C 9.421285 8.751572 3.760971 10.708816 10.114365 30 C 10.451523 9.975825 4.268980 11.775848 11.350085 31 C 11.800743 11.197008 5.702743 13.111173 12.562362 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621852 5.458313 5.741267 34 H 2.886230 4.123278 4.772271 4.158205 5.112106 35 H 4.556615 3.852613 4.095675 5.578575 5.003824 36 H 3.369192 3.012597 5.347121 4.151962 3.854506 37 H 4.537842 4.636414 4.297593 5.499077 5.579847 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700253 4.808455 7.077983 4.385755 5.369808 43 H 7.572996 8.342652 2.208949 8.908590 9.588878 44 H 5.769256 4.883563 7.970891 6.332160 5.513938 45 H 9.243954 9.555124 2.738252 10.607668 10.889874 46 H 7.337901 6.623299 2.669538 8.598778 7.985543 47 H 11.244593 11.186993 4.651642 12.609339 12.561419 48 H 9.757905 8.831092 4.627893 10.992484 10.162643 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059409 8.842051 0.000000 24 C 7.796841 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603404 7.941572 0.000000 26 C 8.857998 3.024204 11.097964 1.399388 9.079890 27 C 7.926431 3.767810 9.757181 1.398642 7.711963 28 C 9.884290 4.405457 12.201772 2.419770 9.892996 29 C 9.055998 4.948763 10.991062 2.419813 8.649371 30 C 9.976873 5.208547 12.156856 2.794630 9.699908 31 C 11.201761 6.618675 13.431965 4.228409 10.773472 32 H 4.947222 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839063 6.118456 4.637745 3.873898 34 H 2.645964 4.605470 5.097896 6.031639 4.138473 35 H 6.406645 4.861297 5.736620 4.900057 6.528371 36 H 6.159572 5.777532 4.329359 6.398921 6.583054 37 H 7.008455 4.625877 5.935976 5.362746 7.594564 38 H 3.697150 5.684937 5.120541 5.623553 3.160193 39 H 4.698344 7.295134 3.367642 7.440016 4.283000 40 H 5.025324 8.494583 2.159903 9.968123 6.297055 41 H 5.777243 9.439750 2.140102 9.853658 5.528271 42 H 1.080585 6.936317 5.163064 8.177380 3.149564 43 H 7.617146 1.079287 9.813013 2.940814 8.493911 44 H 3.135119 8.509977 6.189965 8.513120 1.080679 45 H 9.031714 2.727612 11.339837 2.159959 9.481548 46 H 7.302342 4.030904 8.852354 2.142500 6.975273 47 H 10.748555 5.065559 13.191732 3.402125 10.819555 48 H 9.362591 5.889198 11.143596 3.402376 8.723597 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141408 8.073277 7.518857 8.387846 33 H 5.731770 4.917636 6.823764 6.153574 7.008328 34 H 7.067697 6.470534 8.280224 7.775365 8.595843 35 H 6.224289 4.701955 7.166608 5.886425 7.024685 36 H 7.680936 6.375550 8.741106 7.614155 8.715066 37 H 6.504498 5.571590 7.605653 6.821226 7.746793 38 H 6.955614 5.255148 7.803163 6.327472 7.532599 39 H 8.826257 7.037809 9.711303 8.112419 9.396694 40 H 11.132482 10.224391 12.368126 11.554376 12.564774 41 H 11.230631 9.507906 12.165846 10.588787 11.876854 42 H 9.167925 8.470878 10.274680 9.656066 10.499821 43 H 2.913647 4.308260 4.247042 5.307081 5.284610 44 H 9.651633 8.133061 10.353591 8.948761 10.033909 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265166 0.000000 34 H 9.959631 2.608904 1.777350 0.000000 35 H 8.271469 3.056879 4.254525 4.738788 0.000000 36 H 9.999293 2.498745 4.718844 4.533598 1.773681 37 H 9.061960 2.475385 4.855801 4.874971 1.772259 38 H 8.700256 4.038326 2.603664 3.470057 3.477679 39 H 10.548647 4.311492 4.531879 4.585638 3.549692 40 H 13.927016 4.477941 6.132911 4.635490 6.447296 41 H 13.026650 5.789062 6.596795 6.113126 5.568040 42 H 11.771206 4.910174 3.575963 2.545159 6.840905 43 H 6.623870 5.149573 4.681484 5.390038 5.915654 44 H 11.009832 6.969152 4.770591 5.190582 7.126344 45 H 4.580013 6.836092 5.939903 7.091068 6.682270 46 H 4.595033 5.574946 4.423393 5.960543 3.854227 47 H 2.673218 8.949864 7.714386 9.121526 8.182249 48 H 2.673265 8.047483 6.637802 8.294719 6.107491 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163259 4.707229 2.416140 0.000000 40 H 4.955244 6.143330 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428784 7.184708 4.526898 5.369515 4.672752 43 H 6.811777 5.584844 6.680565 8.355614 9.334174 44 H 7.266026 8.341990 3.683773 4.666419 7.111654 45 H 7.984719 6.706424 7.484887 9.329381 11.167906 46 H 5.552116 4.969921 4.337135 6.019860 9.470252 47 H 9.723137 8.513995 8.835233 10.768345 13.269625 48 H 7.863736 7.240207 6.406060 8.085250 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484357 7.601749 0.000000 44 H 5.792654 4.165204 9.321243 0.000000 45 H 11.664992 9.218079 2.253671 10.135881 0.000000 46 H 8.490705 7.914080 4.778581 7.370139 4.288527 47 H 13.215804 11.090467 4.696740 11.287920 2.452412 48 H 10.533794 10.054210 6.327491 8.902309 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991384116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3541 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000002929 -0.000002087 2 9 0.000000431 -0.000002127 -0.000000443 3 9 -0.000000106 0.000001325 0.000000422 4 8 -0.000000270 0.000001391 0.000000489 5 7 0.000000316 -0.000000941 0.000002526 6 7 0.000000139 -0.000000274 -0.000001354 7 7 -0.000000214 0.000000599 0.000003576 8 7 -0.000000039 -0.000000819 0.000004991 9 7 -0.000000478 0.000002165 -0.000000622 10 6 0.000000217 0.000000254 0.000000236 11 6 0.000000174 -0.000000444 -0.000001422 12 6 0.000000148 -0.000001150 0.000001377 13 6 0.000000056 0.000000471 0.000000066 14 6 -0.000000077 0.000000942 -0.000002692 15 6 0.000000392 -0.000000948 -0.000001560 16 6 -0.000000074 -0.000000877 0.000000471 17 6 -0.000000649 0.000001898 0.000000184 18 6 -0.000000079 -0.000001199 -0.000001658 19 6 0.000000066 -0.000000439 -0.000000041 20 6 -0.000000449 0.000002152 0.000000760 21 6 0.000000019 -0.000001727 0.000004094 22 6 0.000000634 -0.000002637 -0.000001885 23 6 -0.000000253 0.000001079 0.000000027 24 6 0.000000105 -0.000000431 -0.000001435 25 6 -0.000000088 -0.000000007 0.000005064 26 6 0.000000552 -0.000001259 -0.000001663 27 6 -0.000000132 0.000001183 -0.000001125 28 6 0.000000163 -0.000000631 -0.000001514 29 6 -0.000000332 0.000001752 -0.000000583 30 6 -0.000000292 0.000000889 -0.000001005 31 6 -0.000000148 0.000001663 -0.000000805 32 1 0.000000266 -0.000001240 -0.000001853 33 1 0.000000170 -0.000001364 0.000001336 34 1 0.000000361 -0.000002354 0.000001002 35 1 -0.000000280 0.000001943 -0.000002295 36 1 -0.000000227 0.000001474 -0.000002610 37 1 -0.000000025 0.000000673 -0.000003793 38 1 -0.000000344 0.000001503 0.000001765 39 1 -0.000000501 0.000002756 0.000000832 40 1 0.000000268 -0.000001367 -0.000000228 41 1 -0.000000639 0.000003316 0.000000921 42 1 0.000000328 -0.000002806 0.000003623 43 1 0.000000768 -0.000003563 -0.000002144 44 1 -0.000000416 0.000001169 0.000005845 45 1 0.000000516 -0.000002483 -0.000002140 46 1 -0.000000284 0.000001726 -0.000000577 47 1 0.000000285 -0.000001269 -0.000001808 48 1 -0.000000550 0.000002963 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000090 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= -1.59D-11 DEPred=-1.86D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.31057328D-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: 0.33933 0.66067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55772 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 0.00000 2.49377 R13 2.49716 0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.883561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742079 2.564967 2 9 0 -3.544096 -1.096309 1.742069 3 9 0 -7.012063 -1.095463 -1.396305 4 8 0 -0.865231 0.259262 -1.277708 5 7 0 -2.115871 2.041384 0.698004 6 7 0 1.541443 -1.027592 0.241460 7 7 0 -1.825202 2.732964 -0.428561 8 7 0 -3.466575 3.760631 0.715332 9 7 0 8.631460 0.989077 -1.646315 10 6 0 -1.554564 -0.222012 -0.147392 11 6 0 -0.891109 -1.573625 0.259096 12 6 0 -1.418866 0.803653 1.001173 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807396 -2.533726 -0.931431 15 6 0 0.474804 -1.398864 0.874067 16 6 0 -3.958746 -0.882447 0.470409 17 6 0 -3.520397 -0.262422 -1.771218 18 6 0 2.647328 -0.984036 1.066492 19 6 0 -5.295154 -1.103962 0.198067 20 6 0 -4.854915 -0.471516 -2.097407 21 6 0 -3.096834 2.668748 1.361312 22 6 0 2.403784 -1.338305 2.362195 23 6 0 -5.719127 -0.888646 -1.101626 24 6 0 3.943462 -0.568810 0.499213 25 6 0 -2.662893 3.751176 -0.373880 26 6 0 5.124094 -0.627939 1.248146 27 6 0 4.002213 -0.102750 -0.818184 28 6 0 6.330492 -0.227898 0.702073 29 6 0 5.204156 0.298930 -1.375133 30 6 0 6.375554 0.238897 -0.615458 31 6 0 7.623705 0.653829 -1.186138 32 1 0 -1.536249 -2.013689 1.023196 33 1 0 -0.361594 1.030407 1.145500 34 1 0 -1.833010 0.414645 1.929555 35 1 0 -0.149580 -2.126548 -1.698738 36 1 0 -1.795150 -2.698596 -1.365863 37 1 0 -0.410390 -3.497917 -0.606847 38 1 0 -1.056854 1.213257 -1.356946 39 1 0 -2.821390 0.056157 -2.533926 40 1 0 -5.975930 -1.431723 0.973055 41 1 0 -5.224417 -0.316804 -3.103699 42 1 0 -3.499214 2.303514 2.295314 43 1 0 3.089959 -1.379083 3.194278 44 1 0 -2.689068 4.508819 -1.144049 45 1 0 5.108162 -0.995920 2.267397 46 1 0 3.089249 -0.058927 -1.398323 47 1 0 7.239666 -0.278096 1.289771 48 1 0 5.240061 0.660363 -2.396322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736620 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099212 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123450 4.796143 7 N 5.967298 4.725417 6.518965 2.786001 1.353484 8 N 7.173820 4.964883 6.372687 4.795705 2.186438 9 N 9.345741 12.809143 15.783777 9.531822 11.050263 10 C 3.869023 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690739 2.945401 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086967 6.386125 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029060 4.310209 16 C 5.222997 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969033 4.402173 5.654823 19 C 6.521445 2.334567 2.343047 4.864207 4.500108 20 C 7.398975 4.104898 2.352475 4.138058 4.650951 21 C 5.973861 3.810600 6.091203 4.213087 1.340094 22 C 1.716314 5.985014 10.141176 5.146607 5.883801 23 C 7.483055 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608316 11.130763 5.192945 6.600618 25 C 7.102601 5.362077 6.591703 4.030132 2.090827 26 C 4.703768 8.694875 12.429723 6.560417 7.735958 27 C 4.972217 8.030494 11.074022 4.902471 6.657860 28 C 6.076777 9.967107 13.534387 7.478990 8.745897 29 C 6.288667 9.391249 12.295559 6.070298 7.804924 30 C 6.760814 10.283004 13.476592 7.271036 8.779434 31 C 8.190624 11.677207 14.741434 8.498594 10.016718 32 H 2.769236 2.321598 6.056539 3.303139 4.109177 33 H 3.306476 3.873905 7.430265 2.592344 2.073600 34 H 3.422992 2.290404 6.337535 3.353696 2.059856 35 H 4.374090 4.941992 6.946097 2.526165 5.194452 36 H 4.778495 3.909652 5.457759 3.101845 5.179751 37 H 3.805951 4.594044 7.069449 3.843608 5.940973 38 H 5.231916 4.596125 6.387194 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858011 40 H 6.916783 2.572489 2.607778 5.834776 5.199825 41 H 8.356738 5.187733 2.591753 4.761155 5.447664 42 H 5.871836 3.444836 6.125455 4.887056 2.129260 43 H 2.452044 6.797026 11.099763 6.190828 6.710563 44 H 8.040151 6.362249 7.082365 4.626336 3.132084 45 H 4.433534 8.668773 12.662246 7.058659 7.992175 46 H 4.901231 7.412118 10.154354 3.969094 5.991592 47 H 6.775763 10.824212 14.525662 8.518806 9.656928 48 H 7.110881 9.867806 12.417629 6.219869 8.098878 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670794 12.634134 0.000000 10 C 3.222642 2.980635 4.501280 10.366705 0.000000 11 C 2.493144 4.460058 5.940999 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394837 1.545835 13 C 4.666822 3.413791 4.407091 11.812868 1.534896 14 C 3.026740 5.387656 7.028655 10.100159 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506865 4.293176 4.675511 12.903349 2.568647 17 C 5.500779 3.694422 4.729776 12.216770 2.550087 18 C 1.380419 6.004565 7.746934 6.860199 4.439604 19 C 6.837161 5.211068 5.222598 14.203279 3.858652 20 C 6.833221 4.715178 5.267832 13.572734 3.841501 21 C 6.035777 2.196547 1.321441 12.223747 3.607115 22 C 2.310345 6.499836 7.948108 7.763299 4.817951 23 C 7.385056 5.360199 5.476413 14.483158 4.324182 24 C 2.458987 6.711182 8.584837 5.385873 5.546770 25 C 6.394662 1.319648 1.353653 11.696610 4.131091 26 C 3.742798 7.899351 9.661420 4.826413 6.834967 27 C 2.834355 6.492446 8.547525 4.827817 5.598388 28 C 4.877158 8.749880 10.577858 3.505768 7.930683 29 C 4.217642 7.498826 9.567392 3.506602 6.889051 30 C 5.070201 8.573664 10.537605 2.591244 7.957279 31 C 6.469863 9.704564 11.673136 1.157465 9.278292 32 H 3.325009 4.972103 6.096205 10.932758 2.140262 33 H 2.945198 2.741992 4.156931 9.416525 2.159467 34 H 4.039387 3.306868 3.916439 11.073480 2.190108 35 H 2.798505 5.294895 7.175588 9.317539 2.829825 36 H 4.063077 5.511922 6.989038 11.063082 2.770564 37 H 3.260641 6.391976 7.985922 10.147348 3.500255 38 H 3.785162 1.939528 4.073108 9.695226 1.941838 39 H 5.283141 3.548274 4.969614 11.525015 2.716205 40 H 7.563692 6.044642 5.772680 15.036529 4.718822 41 H 7.581039 5.292647 5.856661 13.993377 4.713444 42 H 6.381442 3.225870 2.149558 12.822536 4.015814 43 H 3.352698 7.361569 8.691949 7.729667 5.837565 44 H 7.104133 2.100440 2.149791 11.865716 4.966003 45 H 4.102062 8.321316 9.927729 5.627698 7.128959 46 H 2.454161 5.734713 7.876255 5.645876 4.812112 47 H 5.842127 9.705204 11.457089 3.487609 8.911064 48 H 4.846325 7.621398 9.751901 3.488861 7.211324 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823988 4.481740 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676960 4.442300 5.911484 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906917 2.534533 3.630145 6.128942 5.435023 22 C 3.915957 4.588357 6.198477 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557894 7.046798 5.336506 3.586237 25 C 5.647423 3.482279 4.228029 6.576756 6.158362 26 C 6.168891 6.702297 8.340929 6.600391 4.727596 27 C 5.221935 5.789622 7.053476 5.390251 4.121437 28 C 7.359262 7.823434 9.441745 7.676889 5.974097 29 C 6.582509 7.054502 8.321385 6.660298 5.505286 30 C 7.540191 7.980316 9.436511 7.705975 6.302365 31 C 8.919210 9.304562 10.739036 9.017142 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745670 36 H 2.173326 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779309 3.761193 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451577 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097118 2.872670 3.943425 6.407547 5.614300 43 H 4.949953 5.468414 7.200701 5.791722 3.496113 44 H 6.495968 4.465831 5.024069 7.292690 6.998828 45 H 6.352816 6.887952 8.610022 6.898636 4.855074 46 H 4.569967 5.179260 6.204790 4.639662 3.714096 47 H 8.297601 8.730616 10.426660 8.647359 6.869665 48 H 7.045083 7.476953 8.566693 6.994273 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827456 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310906 6.813600 4.518749 4.991478 22 C 6.653454 7.303324 1.365162 8.000750 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807556 1.474511 9.259001 9.174058 25 C 4.884929 4.335532 7.259156 5.552323 5.060300 26 C 9.119630 9.163918 2.508819 10.482843 10.526054 27 C 8.102177 7.584420 2.482817 9.406180 8.956624 28 C 10.312640 10.156691 3.777598 11.669497 11.532986 29 C 9.421277 8.751561 3.760971 10.708808 10.114355 30 C 10.451521 9.975818 4.268980 11.775845 11.350079 31 C 11.800740 11.197001 5.702742 13.111169 12.562355 32 H 2.730161 3.848705 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621855 5.458312 5.741267 34 H 2.886228 4.123277 4.772276 4.158203 5.112105 35 H 4.556614 3.852612 4.095672 5.578573 5.003822 36 H 3.369190 3.012595 5.347119 4.151959 3.854504 37 H 4.537840 4.636413 4.297593 5.499075 5.579845 38 H 4.018978 2.901430 4.941873 5.074520 4.220428 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700243 4.808446 7.077992 4.385742 5.369797 43 H 7.573002 8.342654 2.208949 8.908597 9.588880 44 H 5.769256 4.883563 7.970889 6.332161 5.513939 45 H 9.243964 9.555127 2.738251 10.607676 10.889876 46 H 7.337887 6.623283 2.669538 8.598766 7.985530 47 H 11.244600 11.186995 4.651642 12.609345 12.561420 48 H 9.757893 8.831077 4.627893 10.992473 10.162630 21 22 23 24 25 21 C 0.000000 22 C 6.878593 0.000000 23 C 5.059401 8.842054 0.000000 24 C 7.796844 2.536421 9.799521 0.000000 25 C 2.090657 7.685059 5.603403 7.941568 0.000000 26 C 8.858026 3.024205 11.097966 1.399388 9.079911 27 C 7.926404 3.767809 9.757173 1.398642 7.711925 28 C 9.884313 4.405457 12.201772 2.419770 9.893012 29 C 9.055971 4.948762 10.991053 2.419813 8.649333 30 C 9.976870 5.208546 12.156851 2.794630 9.699897 31 C 11.201757 6.618674 13.431959 4.228409 10.773459 32 H 4.947219 4.215794 4.824630 5.691174 6.037783 33 H 3.195665 3.839070 6.118456 4.637746 3.873897 34 H 2.645965 4.605479 5.097895 6.031642 4.138473 35 H 6.406643 4.861293 5.736618 4.900055 6.528371 36 H 6.159566 5.777531 4.329357 6.398920 6.583052 37 H 7.008451 4.625874 5.935974 5.362748 7.594563 38 H 3.697148 5.684936 5.120544 5.623545 3.160192 39 H 4.698338 7.295133 3.367642 7.440010 4.282999 40 H 5.025317 8.494589 2.159903 9.968124 6.297055 41 H 5.777236 9.439751 2.140102 9.853654 5.528271 42 H 1.080585 6.936332 5.163052 8.177387 3.149564 43 H 7.617159 1.079287 9.813017 2.940813 8.493916 44 H 3.135119 8.509979 6.189966 8.513113 1.080679 45 H 9.031763 2.727614 11.339841 2.159958 9.481590 46 H 7.302289 4.030902 8.852341 2.142500 6.975207 47 H 10.748593 5.065560 13.191735 3.402125 10.819586 48 H 9.362545 5.889196 11.143584 3.402376 8.723536 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731790 4.917612 6.823780 6.153553 7.008325 34 H 7.067716 6.470518 8.280239 7.775350 8.595843 35 H 6.224275 4.701970 7.166597 5.886438 7.024686 36 H 7.680925 6.375562 8.741097 7.614167 8.715067 37 H 6.504483 5.571615 7.605642 6.821249 7.746799 38 H 6.955619 5.255121 7.803164 6.327446 7.532588 39 H 8.826255 7.037797 9.711299 8.112406 9.396685 40 H 11.132488 10.224385 12.368131 11.554370 12.564773 41 H 11.230630 9.507897 12.165843 10.588777 11.876846 42 H 9.167957 8.470855 10.274707 9.656044 10.499823 43 H 2.913649 4.308257 4.247042 5.307077 5.284608 44 H 9.651652 8.133019 10.353605 8.948718 10.033894 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327265 3.265164 0.000000 34 H 9.959629 2.608901 1.777350 0.000000 35 H 8.271470 3.056879 4.254527 4.738788 0.000000 36 H 9.999295 2.498746 4.718844 4.533596 1.773682 37 H 9.061968 2.475384 4.855802 4.874969 1.772259 38 H 8.700243 4.038326 2.603662 3.470056 3.477681 39 H 10.548637 4.311492 4.531880 4.585637 3.549691 40 H 13.927014 4.477942 6.132911 4.635489 6.447295 41 H 13.026642 5.789064 6.596796 6.113125 5.568039 42 H 11.771206 4.910170 3.575967 2.545160 6.840903 43 H 6.623867 5.149575 4.681490 5.390048 5.915651 44 H 11.009814 6.969150 4.770589 5.190582 7.126343 45 H 4.580014 6.836087 5.939939 7.091100 6.682245 46 H 4.595033 5.574951 4.423347 5.960510 3.854260 47 H 2.673218 8.949862 7.714411 9.121550 8.182232 48 H 2.673265 8.047486 6.637769 8.294693 6.107515 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163258 4.707228 2.416143 0.000000 40 H 4.955242 6.143328 6.051623 4.946092 0.000000 41 H 4.522485 6.287178 4.770829 2.497655 4.292754 42 H 6.428776 7.184704 4.526896 5.369508 4.672739 43 H 6.811776 5.584841 6.680563 8.355613 9.334182 44 H 7.266025 8.341989 3.683772 4.666419 7.111655 45 H 7.984698 6.706391 7.484901 9.329381 11.167916 46 H 5.552141 4.969966 4.337088 6.019842 9.470242 47 H 9.723123 8.513975 8.835241 10.768344 13.269632 48 H 7.863756 7.240243 6.406023 8.085233 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244336 0.000000 43 H 10.484359 7.601767 0.000000 44 H 5.792655 4.165204 9.321246 0.000000 45 H 11.664992 9.218133 2.253678 10.135922 0.000000 46 H 8.490692 7.914034 4.778576 7.370069 4.288527 47 H 13.215803 11.090508 4.696742 11.287950 2.452414 48 H 10.533781 10.054170 6.327486 8.902241 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993089567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000649 -0.000002934 -0.000001963 2 9 0.000000428 -0.000002170 -0.000000334 3 9 -0.000000310 0.000001304 0.000000335 4 8 -0.000000288 0.000001411 0.000000639 5 7 0.000000020 -0.000000756 0.000002892 6 7 0.000000026 -0.000000233 -0.000001416 7 7 -0.000000264 0.000000354 0.000003676 8 7 -0.000000026 -0.000001004 0.000005292 9 7 -0.000000433 0.000002172 -0.000000598 10 6 -0.000000117 0.000000018 0.000000137 11 6 0.000000092 -0.000000332 -0.000001573 12 6 0.000000198 -0.000001283 0.000001331 13 6 -0.000000086 0.000000392 0.000000329 14 6 -0.000000123 0.000001060 -0.000002577 15 6 0.000000252 -0.000001008 -0.000001697 16 6 0.000000244 -0.000000636 -0.000000271 17 6 -0.000000293 0.000001854 0.000000661 18 6 0.000000445 -0.000001103 -0.000001551 19 6 0.000000007 -0.000000460 -0.000000075 20 6 -0.000000410 0.000002209 0.000000556 21 6 0.000000200 -0.000001723 0.000003803 22 6 0.000000518 -0.000002650 -0.000002016 23 6 -0.000000171 0.000000991 0.000000487 24 6 0.000000144 -0.000000456 -0.000001381 25 6 -0.000000103 0.000000289 0.000004833 26 6 0.000000132 -0.000001257 -0.000001774 27 6 -0.000000179 0.000000997 -0.000000736 28 6 0.000000163 -0.000000589 -0.000001489 29 6 -0.000000359 0.000001755 -0.000000774 30 6 -0.000000180 0.000000899 -0.000000939 31 6 -0.000000123 0.000001679 -0.000000902 32 1 0.000000297 -0.000001266 -0.000001866 33 1 0.000000229 -0.000001345 0.000001360 34 1 0.000000416 -0.000002281 0.000000979 35 1 -0.000000286 0.000001898 -0.000002303 36 1 -0.000000186 0.000001469 -0.000002597 37 1 0.000000018 0.000000644 -0.000003821 38 1 -0.000000356 0.000001476 0.000001708 39 1 -0.000000573 0.000002775 0.000000749 40 1 0.000000280 -0.000001360 -0.000000244 41 1 -0.000000655 0.000003336 0.000000852 42 1 0.000000446 -0.000002770 0.000003448 43 1 0.000000723 -0.000003564 -0.000002145 44 1 -0.000000435 0.000001208 0.000005845 45 1 0.000000545 -0.000002395 -0.000002146 46 1 -0.000000299 0.000001684 -0.000000666 47 1 0.000000309 -0.000001201 -0.000001772 48 1 -0.000000521 0.000002902 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001590 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 0.000000039 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= 1.18D-11 DEPred=-3.88D-11 R=-3.04D-01 Trust test=-3.04D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.46949505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69443 0.30557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 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0.00000 -3.14016 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.456247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742080 2.564964 2 9 0 -3.544095 -1.096312 1.742068 3 9 0 -7.012063 -1.095462 -1.396304 4 8 0 -0.865232 0.259263 -1.277708 5 7 0 -2.115871 2.041384 0.698006 6 7 0 1.541443 -1.027592 0.241458 7 7 0 -1.825204 2.732964 -0.428559 8 7 0 -3.466573 3.760632 0.715338 9 7 0 8.631462 0.989075 -1.646314 10 6 0 -1.554564 -0.222012 -0.147393 11 6 0 -0.891109 -1.573626 0.259093 12 6 0 -1.418866 0.803652 1.001174 13 6 0 -3.034123 -0.459189 -0.479891 14 6 0 -0.807396 -2.533724 -0.931435 15 6 0 0.474803 -1.398865 0.874064 16 6 0 -3.958746 -0.882448 0.470409 17 6 0 -3.520398 -0.262420 -1.771217 18 6 0 2.647328 -0.984036 1.066491 19 6 0 -5.295154 -1.103962 0.198067 20 6 0 -4.854916 -0.471514 -2.097407 21 6 0 -3.096831 2.668748 1.361317 22 6 0 2.403782 -1.338306 2.362194 23 6 0 -5.719127 -0.888645 -1.101626 24 6 0 3.943462 -0.568810 0.499213 25 6 0 -2.662893 3.751177 -0.373876 26 6 0 5.124092 -0.627927 1.248151 27 6 0 4.002216 -0.102763 -0.818188 28 6 0 6.330490 -0.227886 0.702078 29 6 0 5.204159 0.298916 -1.375137 30 6 0 6.375555 0.238896 -0.615458 31 6 0 7.623706 0.653828 -1.186137 32 1 0 -1.536249 -2.013691 1.023192 33 1 0 -0.361593 1.030406 1.145500 34 1 0 -1.833009 0.414643 1.929555 35 1 0 -0.149580 -2.126545 -1.698742 36 1 0 -1.795150 -2.698595 -1.365867 37 1 0 -0.410390 -3.497916 -0.606853 38 1 0 -1.056856 1.213259 -1.356946 39 1 0 -2.821392 0.056160 -2.533926 40 1 0 -5.975929 -1.431725 0.973055 41 1 0 -5.224418 -0.316800 -3.103698 42 1 0 -3.499210 2.303514 2.295319 43 1 0 3.089958 -1.379085 3.194277 44 1 0 -2.689070 4.508820 -1.144044 45 1 0 5.108158 -0.995897 2.267405 46 1 0 3.089254 -0.058949 -1.398331 47 1 0 7.239662 -0.278075 1.289780 48 1 0 5.240067 0.660340 -2.396330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099210 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123451 4.796144 7 N 5.967297 4.725417 6.518964 2.786001 1.353484 8 N 7.173818 4.964885 6.372691 4.795706 2.186438 9 N 9.345742 12.809143 15.783779 9.531824 11.050265 10 C 3.869022 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690738 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086967 6.386126 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402174 5.654822 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398974 4.104898 2.352475 4.138058 4.650951 21 C 5.973858 3.810603 6.091206 4.213088 1.340094 22 C 1.716314 5.985012 10.141175 5.146607 5.883799 23 C 7.483054 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130763 5.192946 6.600618 25 C 7.102599 5.362078 6.591703 4.030132 2.090827 26 C 4.703768 8.694873 12.429722 6.560416 7.735951 27 C 4.972217 8.030496 11.074024 4.902476 6.657867 28 C 6.076777 9.967105 13.534387 7.478989 8.745892 29 C 6.288667 9.391250 12.295561 6.070302 7.804932 30 C 6.760815 10.283004 13.476593 7.271037 8.779435 31 C 8.190625 11.677207 14.741436 8.498596 10.016720 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306475 3.873905 7.430265 2.592344 2.073600 34 H 3.422990 2.290404 6.337536 3.353696 2.059856 35 H 4.374091 4.941992 6.946098 2.526164 5.194452 36 H 4.778496 3.909652 5.457760 3.101845 5.179752 37 H 3.805952 4.594044 7.069449 3.843608 5.940973 38 H 5.231916 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858011 40 H 6.916780 2.572489 2.607778 5.834776 5.199826 41 H 8.356737 5.187733 2.591753 4.761155 5.447664 42 H 5.871832 3.444839 6.125460 4.887057 2.129260 43 H 2.452044 6.797023 11.099761 6.190828 6.710561 44 H 8.040150 6.362249 7.082364 4.626337 3.132084 45 H 4.433534 8.668768 12.662245 7.058657 7.992164 46 H 4.901231 7.412122 10.154357 3.969101 5.991607 47 H 6.775763 10.824209 14.525662 8.518804 9.656919 48 H 7.110882 9.867809 12.417632 6.219875 8.098890 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670798 12.634135 0.000000 10 C 3.222642 2.980635 4.501281 10.366707 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394838 1.545835 13 C 4.666822 3.413790 4.407093 11.812869 1.534895 14 C 3.026740 5.387655 7.028656 10.100158 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506865 4.293175 4.675513 12.903350 2.568647 17 C 5.500780 3.694420 4.729778 12.216772 2.550087 18 C 1.380419 6.004565 7.746933 6.860199 4.439604 19 C 6.837161 5.211067 5.222600 14.203280 3.858652 20 C 6.833221 4.715176 5.267835 13.572737 3.841501 21 C 6.035777 2.196547 1.321441 12.223747 3.607116 22 C 2.310345 6.499836 7.948105 7.763300 4.817950 23 C 7.385056 5.360197 5.476416 14.483160 4.324182 24 C 2.458987 6.711184 8.584836 5.385873 5.546770 25 C 6.394663 1.319648 1.353654 11.696613 4.131091 26 C 3.742798 7.899345 9.661411 4.826413 6.834965 27 C 2.834355 6.492456 8.547534 4.827817 5.598392 28 C 4.877159 8.749876 10.577850 3.505768 7.930682 29 C 4.217641 7.498836 9.567401 3.506602 6.889053 30 C 5.070201 8.573667 10.537606 2.591244 7.957280 31 C 6.469863 9.704568 11.673137 1.157465 9.278293 32 H 3.325009 4.972103 6.096206 10.932758 2.140262 33 H 2.945198 2.741993 4.156931 9.416526 2.159467 34 H 4.039386 3.306868 3.916439 11.073480 2.190108 35 H 2.798505 5.294895 7.175589 9.317539 2.829825 36 H 4.063077 5.511922 6.989040 11.063082 2.770564 37 H 3.260641 6.391976 7.985923 10.147346 3.500255 38 H 3.785164 1.939527 4.073108 9.695230 1.941837 39 H 5.283143 3.548273 4.969616 11.525017 2.716205 40 H 7.563692 6.044641 5.772682 15.036530 4.718822 41 H 7.581040 5.292645 5.856664 13.993380 4.713444 42 H 6.381441 3.225870 2.149558 12.822535 4.015815 43 H 3.352698 7.361569 8.691945 7.729668 5.837564 44 H 7.104134 2.100440 2.149791 11.865720 4.966003 45 H 4.102063 8.321306 9.927713 5.627697 7.128955 46 H 2.454159 5.734731 7.876272 5.645876 4.812118 47 H 5.842128 9.705196 11.457076 3.487609 8.911061 48 H 4.846324 7.621413 9.751916 3.488861 7.211329 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442300 5.911484 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906918 2.534533 3.630147 6.128944 5.435022 22 C 3.915957 4.588355 6.198477 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557894 7.046798 5.336506 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168891 6.702291 8.340928 6.600394 4.727597 27 C 5.221935 5.789628 7.053478 5.390247 4.121436 28 C 7.359262 7.823429 9.441745 7.676892 5.974097 29 C 6.582508 7.054507 8.321387 6.660294 5.505286 30 C 7.540191 7.980316 9.436511 7.705975 6.302365 31 C 8.919210 9.304562 10.739037 9.017141 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234386 3.119114 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779308 3.761193 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097119 2.872669 3.943428 6.407549 5.614299 43 H 4.949953 5.468412 7.200700 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998828 45 H 6.352817 6.887943 8.610019 6.898642 4.855075 46 H 4.569966 5.179271 6.204794 4.639653 3.714095 47 H 8.297602 8.730609 10.426658 8.647363 6.869665 48 H 7.045082 7.476961 8.566697 6.994267 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827456 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761331 4.310908 6.813598 4.518752 4.991480 22 C 6.653452 7.303323 1.365162 8.000749 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807557 1.474510 9.259001 9.174059 25 C 4.884929 4.335532 7.259156 5.552323 5.060300 26 C 9.119628 9.163917 2.508819 10.482842 10.526054 27 C 8.102179 7.584423 2.482817 9.406182 8.956627 28 C 10.312638 10.156691 3.777598 11.669496 11.532987 29 C 9.421279 8.751564 3.760971 10.708810 10.114357 30 C 10.451522 9.975820 4.268980 11.775846 11.350081 31 C 11.800741 11.197003 5.702742 13.111170 12.562357 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621854 5.458313 5.741267 34 H 2.886228 4.123277 4.772275 4.158204 5.112105 35 H 4.556614 3.852613 4.095673 5.578574 5.003823 36 H 3.369190 3.012596 5.347120 4.151960 3.854504 37 H 4.537840 4.636413 4.297593 5.499075 5.579845 38 H 4.018978 2.901429 4.941875 5.074520 4.220426 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700247 4.808450 7.077989 4.385747 5.369801 43 H 7.573000 8.342654 2.208949 8.908595 9.588879 44 H 5.769256 4.883563 7.970889 6.332161 5.513938 45 H 9.243961 9.555126 2.738251 10.607673 10.889876 46 H 7.337891 6.623288 2.669538 8.598769 7.985534 47 H 11.244598 11.186994 4.651642 12.609343 12.561420 48 H 9.757896 8.831081 4.627893 10.992476 10.162633 21 22 23 24 25 21 C 0.000000 22 C 6.878589 0.000000 23 C 5.059404 8.842053 0.000000 24 C 7.796842 2.536422 9.799521 0.000000 25 C 2.090658 7.685058 5.603404 7.941568 0.000000 26 C 8.858016 3.024205 11.097965 1.399388 9.079904 27 C 7.926411 3.767809 9.757175 1.398642 7.711935 28 C 9.884305 4.405457 12.201772 2.419770 9.893006 29 C 9.055977 4.948762 10.991055 2.419813 8.649343 30 C 9.976870 5.208546 12.156852 2.794630 9.699899 31 C 11.201757 6.618674 13.431961 4.228409 10.773461 32 H 4.947220 4.215794 4.824630 5.691174 6.037783 33 H 3.195665 3.839068 6.118456 4.637745 3.873897 34 H 2.645965 4.605476 5.097895 6.031640 4.138473 35 H 6.406644 4.861294 5.736619 4.900055 6.528371 36 H 6.159568 5.777531 4.329357 6.398920 6.583052 37 H 7.008453 4.625875 5.935974 5.362748 7.594564 38 H 3.697148 5.684936 5.120543 5.623547 3.160192 39 H 4.698340 7.295133 3.367642 7.440011 4.283000 40 H 5.025320 8.494587 2.159903 9.968123 6.297055 41 H 5.777239 9.439751 2.140102 9.853655 5.528271 42 H 1.080585 6.936328 5.163056 8.177384 3.149565 43 H 7.617155 1.079287 9.813016 2.940813 8.493915 44 H 3.135119 8.509979 6.189966 8.513114 1.080679 45 H 9.031747 2.727613 11.339840 2.159958 9.481577 46 H 7.302304 4.030902 8.852345 2.142500 6.975225 47 H 10.748580 5.065560 13.191734 3.402125 10.819576 48 H 9.362557 5.889197 11.143587 3.402376 8.723552 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073276 7.518858 8.387846 33 H 5.731784 4.917618 6.823775 6.153559 7.008325 34 H 7.067710 6.470522 8.280234 7.775354 8.595843 35 H 6.224279 4.701966 7.166600 5.886434 7.024686 36 H 7.680929 6.375559 8.741100 7.614164 8.715067 37 H 6.504488 5.571608 7.605646 6.821243 7.746798 38 H 6.955617 5.255129 7.803164 6.327453 7.532591 39 H 8.826255 7.037800 9.711300 8.112409 9.396688 40 H 11.132486 10.224386 12.368129 11.554372 12.564773 41 H 11.230630 9.507899 12.165844 10.588780 11.876848 42 H 9.167946 8.470861 10.274697 9.656049 10.499821 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651646 8.133031 10.353600 8.948730 10.033897 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327265 3.265164 0.000000 34 H 9.959629 2.608902 1.777350 0.000000 35 H 8.271470 3.056879 4.254527 4.738788 0.000000 36 H 9.999295 2.498746 4.718844 4.533596 1.773681 37 H 9.061966 2.475385 4.855802 4.874970 1.772259 38 H 8.700247 4.038326 2.603663 3.470057 3.477680 39 H 10.548640 4.311492 4.531880 4.585638 3.549691 40 H 13.927014 4.477942 6.132911 4.635489 6.447295 41 H 13.026644 5.789064 6.596795 6.113125 5.568039 42 H 11.771205 4.910171 3.575965 2.545160 6.840904 43 H 6.623868 5.149574 4.681488 5.390045 5.915652 44 H 11.009818 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836088 5.939928 7.091091 6.682252 46 H 4.595034 5.574950 4.423360 5.960520 3.854250 47 H 2.673218 8.949862 7.714403 9.121543 8.182237 48 H 2.673265 8.047485 6.637778 8.294700 6.107508 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163259 4.707228 2.416142 0.000000 40 H 4.955242 6.143328 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497654 4.292754 42 H 6.428779 7.184706 4.526897 5.369511 4.672744 43 H 6.811776 5.584842 6.680564 8.355614 9.334179 44 H 7.266026 8.341989 3.683772 4.666418 7.111655 45 H 7.984705 6.706402 7.484897 9.329381 11.167913 46 H 5.552133 4.969953 4.337102 6.019847 9.470245 47 H 9.723128 8.513981 8.835239 10.768344 13.269630 48 H 7.863750 7.240233 6.406034 8.085238 11.896556 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484359 7.601762 0.000000 44 H 5.792654 4.165204 9.321245 0.000000 45 H 11.664992 9.218116 2.253676 10.135909 0.000000 46 H 8.490695 7.914047 4.778578 7.370089 4.288527 47 H 13.215803 11.090495 4.696741 11.287940 2.452413 48 H 10.533785 10.054180 6.327488 8.902260 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992576913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2425 766. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000002934 -0.000002049 2 9 0.000000416 -0.000002152 -0.000000379 3 9 -0.000000287 0.000001306 0.000000350 4 8 -0.000000275 0.000001412 0.000000602 5 7 0.000000053 -0.000000920 0.000002978 6 7 0.000000057 -0.000000251 -0.000001417 7 7 -0.000000167 0.000000376 0.000003635 8 7 0.000000028 -0.000001037 0.000005173 9 7 -0.000000334 0.000002209 -0.000000659 10 6 -0.000000077 0.000000049 0.000000172 11 6 0.000000107 -0.000000348 -0.000001518 12 6 0.000000196 -0.000001252 0.000001324 13 6 -0.000000115 0.000000399 0.000000269 14 6 -0.000000112 0.000001027 -0.000002610 15 6 0.000000213 -0.000001002 -0.000001624 16 6 0.000000177 -0.000000680 -0.000000157 17 6 -0.000000326 0.000001861 0.000000624 18 6 0.000000338 -0.000001137 -0.000001564 19 6 0.000000092 -0.000000450 -0.000000010 20 6 -0.000000425 0.000002199 0.000000580 21 6 0.000000194 -0.000001651 0.000003756 22 6 0.000000549 -0.000002635 -0.000001956 23 6 -0.000000202 0.000001007 0.000000376 24 6 0.000000140 -0.000000451 -0.000001394 25 6 -0.000000273 0.000000380 0.000004961 26 6 0.000000277 -0.000001273 -0.000001741 27 6 -0.000000164 0.000001076 -0.000000862 28 6 0.000000181 -0.000000577 -0.000001612 29 6 -0.000000242 0.000001775 -0.000000655 30 6 -0.000000087 0.000000936 -0.000001014 31 6 -0.000000457 0.000001565 -0.000000720 32 1 0.000000308 -0.000001253 -0.000001876 33 1 0.000000218 -0.000001341 0.000001357 34 1 0.000000409 -0.000002285 0.000000964 35 1 -0.000000286 0.000001908 -0.000002300 36 1 -0.000000186 0.000001472 -0.000002597 37 1 0.000000006 0.000000651 -0.000003815 38 1 -0.000000339 0.000001493 0.000001700 39 1 -0.000000556 0.000002767 0.000000765 40 1 0.000000267 -0.000001361 -0.000000245 41 1 -0.000000662 0.000003329 0.000000855 42 1 0.000000429 -0.000002779 0.000003462 43 1 0.000000742 -0.000003561 -0.000002145 44 1 -0.000000417 0.000001179 0.000005846 45 1 0.000000534 -0.000002447 -0.000002149 46 1 -0.000000312 0.000001718 -0.000000635 47 1 0.000000283 -0.000001250 -0.000001790 48 1 -0.000000552 0.000002936 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.55D-11 DEPred=-5.46D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.75957853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 -0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 0.00001 0.00001 -2.81382 D6 -0.73247 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38825 0.00000 0.00000 0.00001 0.00001 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11538 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00001 -0.00001 -0.97966 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-0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000034 0.000004 NO Predicted change in Energy=-1.666552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748014 -1.742079 2.564973 2 9 0 -3.544097 -1.096296 1.742074 3 9 0 -7.012062 -1.095466 -1.396302 4 8 0 -0.865229 0.259253 -1.277709 5 7 0 -2.115869 2.041387 0.697993 6 7 0 1.541442 -1.027591 0.241465 7 7 0 -1.825195 2.732963 -0.428573 8 7 0 -3.466577 3.760630 0.715307 9 7 0 8.631454 0.989091 -1.646314 10 6 0 -1.554562 -0.222013 -0.147391 11 6 0 -0.891109 -1.573626 0.259105 12 6 0 -1.418865 0.803657 1.001169 13 6 0 -3.034122 -0.459191 -0.479889 14 6 0 -0.807398 -2.533733 -0.931417 15 6 0 0.474804 -1.398863 0.874074 16 6 0 -3.958747 -0.882442 0.470413 17 6 0 -3.520395 -0.262431 -1.771218 18 6 0 2.647328 -0.984037 1.066495 19 6 0 -5.295154 -1.103957 0.198071 20 6 0 -4.854913 -0.471526 -2.097407 21 6 0 -3.096837 2.668751 1.361294 22 6 0 2.403787 -1.338306 2.362199 23 6 0 -5.719126 -0.888649 -1.101624 24 6 0 3.943462 -0.568810 0.499215 25 6 0 -2.662888 3.751173 -0.373900 26 6 0 5.124103 -0.627987 1.248130 27 6 0 4.002202 -0.102699 -0.818165 28 6 0 6.330500 -0.227943 0.702057 29 6 0 5.204144 0.298984 -1.375114 30 6 0 6.375551 0.238904 -0.615456 31 6 0 7.623700 0.653840 -1.186136 32 1 0 -1.536250 -2.013684 1.023207 33 1 0 -0.361592 1.030411 1.145495 34 1 0 -1.833010 0.414653 1.929552 35 1 0 -0.149580 -2.126561 -1.698726 36 1 0 -1.795152 -2.698603 -1.365850 37 1 0 -0.410395 -3.497923 -0.606827 38 1 0 -1.056848 1.213250 -1.356951 39 1 0 -2.821387 0.056142 -2.533927 40 1 0 -5.975931 -1.431713 0.973060 41 1 0 -5.224415 -0.316819 -3.103700 42 1 0 -3.499222 2.303520 2.295294 43 1 0 3.089964 -1.379082 3.194280 44 1 0 -2.689061 4.508813 -1.144072 45 1 0 5.108177 -0.996012 2.267365 46 1 0 3.089231 -0.058841 -1.398291 47 1 0 7.239680 -0.278179 1.289740 48 1 0 5.240041 0.660458 -2.396289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417739 0.000000 3 F 8.736623 4.677198 0.000000 4 O 4.623212 4.258280 6.295466 0.000000 5 N 5.099220 3.602082 6.180503 2.939983 0.000000 6 N 2.557090 5.302759 8.709151 3.123447 4.796141 7 N 5.967304 4.725417 6.518970 2.786002 1.353485 8 N 7.173831 4.964876 6.372679 4.795703 2.186438 9 N 9.345740 12.809140 15.783772 9.531816 11.050252 10 C 3.869028 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076587 6.358857 2.392052 3.842001 12 C 3.690747 2.945399 6.374825 2.407525 1.452483 13 C 5.022105 2.367086 4.131424 2.420078 2.912642 14 C 3.907782 4.086968 6.386124 2.814966 5.029791 15 C 1.746877 4.122685 7.829419 3.029060 4.310210 16 C 5.223002 1.354544 3.585071 3.732192 3.463635 17 C 6.261886 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229186 9.969032 4.402172 5.654824 19 C 6.521449 2.334567 2.343047 4.864207 4.500106 20 C 7.398978 4.104898 2.352475 4.138058 4.650952 21 C 5.973871 3.810593 6.091195 4.213086 1.340094 22 C 1.716314 5.985019 10.141179 5.146609 5.883808 23 C 7.483059 3.586152 1.342122 4.990892 4.980681 24 C 3.981809 7.608317 11.130761 5.192943 6.600616 25 C 7.102609 5.362074 6.591702 4.030131 2.090827 26 C 4.703768 8.694883 12.429724 6.560423 7.735981 27 C 4.972216 8.030486 11.074016 4.902456 6.657825 28 C 6.076776 9.967113 13.534388 7.478993 8.745914 29 C 6.288666 9.391240 12.295553 6.070284 7.804892 30 C 6.760813 10.283002 13.476589 7.271031 8.779426 31 C 8.190623 11.677204 14.741431 8.498588 10.016708 32 H 2.769236 2.321599 6.056539 3.303139 4.109175 33 H 3.306485 3.873903 7.430264 2.592345 2.073600 34 H 3.423001 2.290401 6.337535 3.353696 2.059856 35 H 4.374085 4.941993 6.946098 2.526166 5.194453 36 H 4.778493 3.909653 5.457758 3.101845 5.179750 37 H 3.805945 4.594044 7.069447 3.843609 5.940973 38 H 5.231919 4.596125 6.387198 0.976271 2.455633 39 H 6.478657 4.487161 4.492455 2.333643 3.858012 40 H 6.916787 2.572490 2.607778 5.834776 5.199823 41 H 8.356740 5.187733 2.591753 4.761156 5.447665 42 H 5.871849 3.444825 6.125442 4.887055 2.129260 43 H 2.452045 6.797032 11.099766 6.190830 6.710570 44 H 8.040158 6.362247 7.082366 4.626336 3.132084 45 H 4.433533 8.668786 12.662249 7.058670 7.992219 46 H 4.901229 7.412102 10.154345 3.969065 5.991530 47 H 6.775763 10.824222 14.525665 8.518813 9.656959 48 H 7.110880 9.867793 12.417620 6.219848 8.098825 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944914 2.249154 0.000000 9 N 7.609139 10.670777 12.634122 0.000000 10 C 3.222639 2.980636 4.501277 10.366700 0.000000 11 C 2.493144 4.460059 5.940997 10.043772 1.559572 12 C 3.562869 2.435465 3.608120 10.394829 1.545835 13 C 4.666821 3.413794 4.407086 11.812863 1.534896 14 C 3.026741 5.387658 7.028652 10.100163 2.552842 15 C 1.294509 4.904984 6.494617 8.864853 2.558650 16 C 5.506864 4.293178 4.675503 12.903345 2.568648 17 C 5.500777 3.694427 4.729770 12.216765 2.550087 18 C 1.380419 6.004563 7.746937 6.860198 4.439604 19 C 6.837160 5.211071 5.222589 14.203275 3.858652 20 C 6.833219 4.715183 5.267825 13.572729 3.841501 21 C 6.035776 2.196547 1.321441 12.223738 3.607113 22 C 2.310345 6.499840 7.948118 7.763297 4.817954 23 C 7.385055 5.360203 5.476405 14.483154 4.324182 24 C 2.458987 6.711177 8.584837 5.385872 5.546768 25 C 6.394658 1.319648 1.353653 11.696594 4.131090 26 C 3.742795 7.899370 9.661451 4.826413 6.834973 27 C 2.834358 6.492405 8.547486 4.827816 5.598375 28 C 4.877157 8.749893 10.577882 3.505768 7.930687 29 C 4.217643 7.498786 9.567353 3.506601 6.889038 30 C 5.070201 8.573651 10.537598 2.591244 7.957275 31 C 6.469863 9.704549 11.673126 1.157465 9.278287 32 H 3.325009 4.972104 6.096202 10.932758 2.140262 33 H 2.945196 2.741990 4.156933 9.416517 2.159468 34 H 4.039385 3.306868 3.916439 11.073473 2.190108 35 H 2.798505 5.294898 7.175586 9.317542 2.829826 36 H 4.063077 5.511924 6.989032 11.063086 2.770563 37 H 3.260645 6.391978 7.985918 10.147357 3.500255 38 H 3.785156 1.939529 4.073106 9.695214 1.941838 39 H 5.283138 3.548279 4.969610 11.525008 2.716204 40 H 7.563692 6.044644 5.772671 15.036526 4.718823 41 H 7.581038 5.292653 5.856655 13.993372 4.713445 42 H 6.381442 3.225870 2.149557 12.822531 4.015810 43 H 3.352698 7.361573 8.691960 7.729663 5.837568 44 H 7.104128 2.100440 2.149791 11.865696 4.966002 45 H 4.102057 8.321357 9.927786 5.627698 7.128971 46 H 2.454166 5.734641 7.876184 5.645875 4.812088 47 H 5.842125 9.705233 11.457133 3.487610 8.911072 48 H 4.846328 7.621335 9.751836 3.488860 7.211306 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151632 3.094452 1.391814 3.823989 4.481741 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442302 5.911484 4.281161 2.220129 19 C 4.429438 4.394266 2.446961 4.843548 5.816903 20 C 4.741256 4.799343 2.435528 4.689841 6.172158 21 C 4.906915 2.534533 3.630139 6.128939 5.435024 22 C 3.915957 4.588363 6.198480 4.752753 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557893 7.046796 5.336506 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158362 26 C 6.168888 6.702314 8.340934 6.600378 4.727594 27 C 5.221938 5.789596 7.053466 5.390269 4.121438 28 C 7.359260 7.823446 9.441748 7.676880 5.974096 29 C 6.582511 7.054478 8.321375 6.660314 5.505287 30 C 7.540191 7.980310 9.436507 7.705978 6.302365 31 C 8.919210 9.304554 10.739032 9.017146 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762395 1.088455 2.830491 4.234384 3.119115 35 H 2.165341 4.181709 3.547713 1.089622 2.745669 36 H 2.173326 4.243842 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016709 1.092077 2.717112 38 H 3.225799 2.420651 2.734211 3.779310 3.761191 39 H 3.766051 3.875919 2.128355 3.651252 4.959474 40 H 5.136661 5.075877 3.422149 5.617403 6.451578 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097115 2.872670 3.943416 6.407543 5.614302 43 H 4.949954 5.468420 7.200705 5.791720 3.496114 44 H 6.495968 4.465830 5.024069 7.292691 6.998828 45 H 6.352809 6.887985 8.610030 6.898610 4.855070 46 H 4.569972 5.179212 6.204772 4.639696 3.714099 47 H 8.297598 8.730638 10.426667 8.647343 6.869663 48 H 7.045087 7.476915 8.566679 6.994300 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827455 0.000000 19 C 1.381746 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761321 4.310900 6.813604 4.518740 4.991471 22 C 6.653458 7.303326 1.365162 8.000754 8.563184 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908483 7.807554 1.474511 9.259001 9.174056 25 C 4.884927 4.335532 7.259157 5.552321 5.060300 26 C 9.119635 9.163920 2.508819 10.482847 10.526056 27 C 8.102169 7.584411 2.482817 9.406173 8.956617 28 C 10.312644 10.156692 3.777597 11.669500 11.532987 29 C 9.421269 8.751552 3.760970 10.708801 10.114347 30 C 10.451519 9.975814 4.268980 11.775842 11.350075 31 C 11.800737 11.196997 5.702741 13.111166 12.562351 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129681 4.489620 3.621857 5.458312 5.741268 34 H 2.886226 4.123277 4.772278 4.158202 5.112104 35 H 4.556615 3.852613 4.095669 5.578574 5.003823 36 H 3.369190 3.012594 5.347118 4.151959 3.854502 37 H 4.537839 4.636412 4.297593 5.499074 5.579843 38 H 4.018980 2.901434 4.941870 5.074523 4.220432 39 H 3.346728 1.082510 6.629619 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700232 4.808438 7.077998 4.385729 5.369786 43 H 7.573006 8.342657 2.208949 8.908601 9.588883 44 H 5.769255 4.883564 7.970888 6.332160 5.513940 45 H 9.243974 9.555132 2.738249 10.607683 10.889880 46 H 7.337872 6.623268 2.669538 8.598753 7.985518 47 H 11.244608 11.186999 4.651642 12.609351 12.561423 48 H 9.757880 8.831064 4.627893 10.992461 10.162619 21 22 23 24 25 21 C 0.000000 22 C 6.878603 0.000000 23 C 5.059393 8.842057 0.000000 24 C 7.796845 2.536421 9.799520 0.000000 25 C 2.090657 7.685066 5.603403 7.941564 0.000000 26 C 8.858055 3.024206 11.097968 1.399388 9.079937 27 C 7.926370 3.767807 9.757166 1.398642 7.711883 28 C 9.884336 4.405457 12.201773 2.419769 9.893031 29 C 9.055937 4.948760 10.991046 2.419813 8.649291 30 C 9.976865 5.208544 12.156848 2.794629 9.699885 31 C 11.201749 6.618672 13.431955 4.228408 10.773444 32 H 4.947215 4.215794 4.824631 5.691175 6.037782 33 H 3.195667 3.839077 6.118456 4.637745 3.873897 34 H 2.645966 4.605485 5.097894 6.031641 4.138473 35 H 6.406642 4.861289 5.736619 4.900053 6.528372 36 H 6.159561 5.777529 4.329356 6.398920 6.583050 37 H 7.008448 4.625871 5.935972 5.362752 7.594563 38 H 3.697147 5.684936 5.120547 5.623538 3.160192 39 H 4.698334 7.295133 3.367642 7.440006 4.283000 40 H 5.025308 8.494593 2.159903 9.968124 6.297052 41 H 5.777230 9.439753 2.140102 9.853652 5.528272 42 H 1.080585 6.936345 5.163039 8.177391 3.149564 43 H 7.617171 1.079287 9.813021 2.940812 8.493923 44 H 3.135119 8.509985 6.189967 8.513108 1.080679 45 H 9.031817 2.727616 11.339846 2.159958 9.481641 46 H 7.302226 4.030899 8.852330 2.142500 6.975132 47 H 10.748633 5.065561 13.191738 3.402125 10.819623 48 H 9.362490 5.889194 11.143574 3.402376 8.723467 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806691 6.141414 8.073274 7.518862 8.387846 33 H 5.731812 4.917581 6.823796 6.153525 7.008319 34 H 7.067733 6.470495 8.280251 7.775328 8.595838 35 H 6.224259 4.701989 7.166585 5.886455 7.024687 36 H 7.680913 6.375578 8.741088 7.614182 8.715069 37 H 6.504465 5.571645 7.605630 6.821277 7.746807 38 H 6.955627 5.255092 7.803169 6.327419 7.532577 39 H 8.826255 7.037786 9.711299 8.112396 9.396680 40 H 11.132493 10.224378 12.368134 11.554363 12.564771 41 H 11.230630 9.507890 12.165842 10.588770 11.876842 42 H 9.167989 8.470825 10.274733 9.656015 10.499821 43 H 2.913651 4.308253 4.247042 5.307072 5.284605 44 H 9.651677 8.132974 10.353623 8.948671 10.033880 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327257 3.265163 0.000000 34 H 9.959623 2.608898 1.777350 0.000000 35 H 8.271473 3.056879 4.254528 4.738787 0.000000 36 H 9.999298 2.498747 4.718844 4.533594 1.773682 37 H 9.061977 2.475384 4.855804 4.874968 1.772259 38 H 8.700232 4.038326 2.603660 3.470056 3.477683 39 H 10.548631 4.311491 4.531880 4.585637 3.549691 40 H 13.927011 4.477943 6.132910 4.635487 6.447296 41 H 13.026638 5.789064 6.596797 6.113125 5.568039 42 H 11.771202 4.910165 3.575970 2.545162 6.840900 43 H 6.623864 5.149576 4.681497 5.390055 5.915646 44 H 11.009797 6.969149 4.770588 5.190582 7.126345 45 H 4.580014 6.836081 5.939980 7.091134 6.682217 46 H 4.595033 5.574956 4.423291 5.960469 3.854300 47 H 2.673218 8.949859 7.714439 9.121573 8.182213 48 H 2.673265 8.047491 6.637726 8.294660 6.107544 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814119 0.000000 39 H 3.163255 4.707226 2.416147 0.000000 40 H 4.955242 6.143327 6.051625 4.946092 0.000000 41 H 4.522484 6.287176 4.770834 2.497656 4.292754 42 H 6.428769 7.184700 4.526895 5.369501 4.672725 43 H 6.811775 5.584838 6.680564 8.355614 9.334187 44 H 7.266024 8.341989 3.683772 4.666421 7.111654 45 H 7.984674 6.706354 7.484920 9.329385 11.167924 46 H 5.552171 4.970019 4.337037 6.019825 9.470230 47 H 9.723107 8.513952 8.835254 10.768346 13.269639 48 H 7.863781 7.240286 6.405983 8.085219 11.896543 41 42 43 44 45 41 H 0.000000 42 H 6.244326 0.000000 43 H 10.484362 7.601783 0.000000 44 H 5.792658 4.165204 9.321252 0.000000 45 H 11.664994 9.218189 2.253686 10.135972 0.000000 46 H 8.490682 7.913977 4.778571 7.369990 4.288527 47 H 13.215804 11.090552 4.696744 11.287987 2.452415 48 H 10.533771 10.054120 6.327481 8.902165 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627174 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2995211767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3384. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3390 2502. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000002923 -0.000001820 2 9 0.000000435 -0.000002200 -0.000000293 3 9 -0.000000355 0.000001305 0.000000308 4 8 -0.000000301 0.000001439 0.000000689 5 7 0.000000272 -0.000000776 0.000002681 6 7 -0.000000130 -0.000000224 -0.000001418 7 7 -0.000000559 0.000000325 0.000003955 8 7 -0.000000126 -0.000000756 0.000005238 9 7 -0.000000408 0.000002183 -0.000000572 10 6 -0.000000137 -0.000000014 0.000000190 11 6 0.000000099 -0.000000282 -0.000001638 12 6 0.000000210 -0.000001318 0.000001387 13 6 -0.000000018 0.000000357 0.000000513 14 6 -0.000000148 0.000001156 -0.000002449 15 6 0.000000297 -0.000001010 -0.000001915 16 6 0.000000375 -0.000000576 -0.000000407 17 6 -0.000000309 0.000001843 0.000000614 18 6 0.000000641 -0.000001089 -0.000001379 19 6 -0.000000163 -0.000000476 -0.000000196 20 6 -0.000000347 0.000002234 0.000000500 21 6 0.000000237 -0.000001749 0.000003709 22 6 0.000000414 -0.000002670 -0.000002185 23 6 -0.000000118 0.000000960 0.000000661 24 6 -0.000000019 -0.000000480 -0.000001450 25 6 0.000000068 0.000000200 0.000004722 26 6 0.000000126 -0.000001252 -0.000001762 27 6 -0.000000148 0.000000956 -0.000000638 28 6 0.000000251 -0.000000485 -0.000001721 29 6 -0.000000313 0.000001758 -0.000000796 30 6 -0.000000143 0.000000862 -0.000000759 31 6 -0.000000174 0.000001662 -0.000000962 32 1 0.000000257 -0.000001293 -0.000001865 33 1 0.000000210 -0.000001371 0.000001348 34 1 0.000000443 -0.000002241 0.000000988 35 1 -0.000000266 0.000001877 -0.000002340 36 1 -0.000000219 0.000001450 -0.000002621 37 1 0.000000056 0.000000619 -0.000003847 38 1 -0.000000395 0.000001435 0.000001691 39 1 -0.000000614 0.000002791 0.000000704 40 1 0.000000303 -0.000001351 -0.000000235 41 1 -0.000000623 0.000003340 0.000000878 42 1 0.000000432 -0.000002843 0.000003538 43 1 0.000000694 -0.000003567 -0.000002119 44 1 -0.000000471 0.000001226 0.000005889 45 1 0.000000543 -0.000002398 -0.000002109 46 1 -0.000000322 0.000001686 -0.000000683 47 1 0.000000257 -0.000001204 -0.000001774 48 1 -0.000000525 0.000002889 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000071 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= 5.68D-11 DEPred=-1.67D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.91960978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -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 0.000279 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.847475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742084 2.564960 2 9 0 -3.544093 -1.096315 1.742067 3 9 0 -7.012066 -1.095460 -1.396300 4 8 0 -0.865234 0.259264 -1.277711 5 7 0 -2.115869 2.041383 0.698007 6 7 0 1.541442 -1.027593 0.241455 7 7 0 -1.825206 2.732963 -0.428559 8 7 0 -3.466566 3.760635 0.715348 9 7 0 8.631463 0.989075 -1.646309 10 6 0 -1.554565 -0.222012 -0.147395 11 6 0 -0.891109 -1.573627 0.259088 12 6 0 -1.418864 0.803650 1.001172 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807396 -2.533723 -0.931442 15 6 0 0.474803 -1.398867 0.874060 16 6 0 -3.958746 -0.882450 0.470409 17 6 0 -3.520401 -0.262418 -1.771217 18 6 0 2.647327 -0.984037 1.066489 19 6 0 -5.295154 -1.103963 0.198069 20 6 0 -4.854919 -0.471511 -2.097404 21 6 0 -3.096824 2.668750 1.361324 22 6 0 2.403780 -1.338309 2.362192 23 6 0 -5.719129 -0.888644 -1.101623 24 6 0 3.943462 -0.568811 0.499214 25 6 0 -2.662892 3.751178 -0.373871 26 6 0 5.124088 -0.627909 1.248158 27 6 0 4.002219 -0.102779 -0.818194 28 6 0 6.330487 -0.227869 0.702086 29 6 0 5.204163 0.298900 -1.375141 30 6 0 6.375556 0.238896 -0.615455 31 6 0 7.623707 0.653828 -1.186134 32 1 0 -1.536249 -2.013694 1.023186 33 1 0 -0.361591 1.030403 1.145496 34 1 0 -1.833006 0.414641 1.929554 35 1 0 -0.149582 -2.126542 -1.698749 36 1 0 -1.795150 -2.698594 -1.365874 37 1 0 -0.410388 -3.497915 -0.606862 38 1 0 -1.056860 1.213259 -1.356949 39 1 0 -2.821396 0.056163 -2.533926 40 1 0 -5.975928 -1.431727 0.973057 41 1 0 -5.224423 -0.316796 -3.103695 42 1 0 -3.499197 2.303516 2.295328 43 1 0 3.089954 -1.379089 3.194275 44 1 0 -2.689072 4.508822 -1.144039 45 1 0 5.108151 -0.995865 2.267417 46 1 0 3.089260 -0.058979 -1.398342 47 1 0 7.239655 -0.278044 1.289793 48 1 0 5.240073 0.660310 -2.396339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623209 4.258279 6.295465 0.000000 5 N 5.099208 3.602087 6.180506 2.939983 0.000000 6 N 2.557090 5.302757 8.709153 3.123453 4.796142 7 N 5.967297 4.725416 6.518961 2.786000 1.353484 8 N 7.173814 4.964890 6.372699 4.795708 2.186438 9 N 9.345742 12.809142 15.783782 9.531828 11.050263 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690735 2.945402 6.374826 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912644 14 C 3.907787 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029061 4.310208 16 C 5.222992 1.354544 3.585072 3.732191 3.463639 17 C 6.261881 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969033 4.402176 5.654819 19 C 6.521439 2.334567 2.343047 4.864207 4.500110 20 C 7.398972 4.104898 2.352476 4.138057 4.650952 21 C 5.973853 3.810608 6.091214 4.213089 1.340094 22 C 1.716314 5.985007 10.141173 5.146608 5.883796 23 C 7.483050 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608313 11.130764 5.192949 6.600615 25 C 7.102598 5.362080 6.591705 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560416 7.735939 27 C 4.972217 8.030497 11.074028 4.902482 6.657875 28 C 6.076777 9.967100 13.534387 7.478990 8.745881 29 C 6.288667 9.391251 12.295566 6.070308 7.804938 30 C 6.760815 10.283002 13.476596 7.271040 8.779432 31 C 8.190625 11.677205 14.741439 8.498599 10.016718 32 H 2.769236 2.321597 6.056537 3.303138 4.109179 33 H 3.306474 3.873906 7.430265 2.592343 2.073601 34 H 3.422986 2.290406 6.337537 3.353696 2.059856 35 H 4.374093 4.941993 6.946099 2.526163 5.194451 36 H 4.778496 3.909654 5.457762 3.101844 5.179753 37 H 3.805953 4.594046 7.069452 3.843606 5.940973 38 H 5.231918 4.596124 6.387191 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333645 3.858012 40 H 6.916775 2.572489 2.607779 5.834775 5.199827 41 H 8.356735 5.187732 2.591753 4.761154 5.447665 42 H 5.871825 3.444846 6.125472 4.887059 2.129260 43 H 2.452043 6.797018 11.099758 6.190829 6.710557 44 H 8.040150 6.362250 7.082365 4.626337 3.132084 45 H 4.433534 8.668760 12.662243 7.058655 7.992145 46 H 4.901231 7.412126 10.154363 3.969112 5.991625 47 H 6.775763 10.824202 14.525661 8.518803 9.656904 48 H 7.110882 9.867812 12.417638 6.219883 8.098903 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670801 12.634131 0.000000 10 C 3.222642 2.980634 4.501284 10.366708 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562869 2.435466 3.608121 10.394836 1.545835 13 C 4.666823 3.413788 4.407098 11.812871 1.534895 14 C 3.026741 5.387653 7.028659 10.100158 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293174 4.675518 12.903351 2.568647 17 C 5.500782 3.694417 4.729784 12.216777 2.550087 18 C 1.380420 6.004566 7.746928 6.860199 4.439605 19 C 6.837161 5.211065 5.222607 14.203281 3.858652 20 C 6.833223 4.715173 5.267842 13.572741 3.841500 21 C 6.035774 2.196546 1.321441 12.223742 3.607118 22 C 2.310345 6.499836 7.948099 7.763300 4.817949 23 C 7.385057 5.360195 5.476424 14.483163 4.324182 24 C 2.458987 6.711185 8.584831 5.385873 5.546771 25 C 6.394663 1.319648 1.353654 11.696614 4.131092 26 C 3.742799 7.899337 9.661394 4.826412 6.834963 27 C 2.834354 6.492468 8.547542 4.827817 5.598396 28 C 4.877159 8.749869 10.577834 3.505767 7.930680 29 C 4.217640 7.498848 9.567408 3.506602 6.889057 30 C 5.070201 8.573669 10.537601 2.591244 7.957281 31 C 6.469863 9.704570 11.673133 1.157465 9.278294 32 H 3.325008 4.972104 6.096209 10.932758 2.140262 33 H 2.945195 2.741994 4.156930 9.416523 2.159467 34 H 4.039383 3.306868 3.916438 11.073477 2.190109 35 H 2.798507 5.294892 7.175590 9.317540 2.829825 36 H 4.063078 5.511921 6.989045 11.063083 2.770565 37 H 3.260640 6.391974 7.985926 10.147344 3.500255 38 H 3.785167 1.939527 4.073110 9.695236 1.941837 39 H 5.283146 3.548270 4.969621 11.525024 2.716206 40 H 7.563691 6.044639 5.772689 15.036530 4.718822 41 H 7.581042 5.292641 5.856671 13.993386 4.713444 42 H 6.381436 3.225869 2.149558 12.822526 4.015817 43 H 3.352698 7.361569 8.691939 7.729669 5.837563 44 H 7.104135 2.100440 2.149791 11.865724 4.966004 45 H 4.102065 8.321291 9.927687 5.627697 7.128951 46 H 2.454157 5.734753 7.876293 5.645876 4.812126 47 H 5.842129 9.705185 11.457054 3.487609 8.911058 48 H 4.846323 7.621432 9.751932 3.488861 7.211335 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924495 18 C 3.676961 4.442296 5.911484 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630152 6.128946 5.435021 22 C 3.915956 4.588351 6.198475 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521383 24 C 4.943722 5.557890 7.046798 5.336507 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168892 6.702282 8.340926 6.600400 4.727597 27 C 5.221934 5.789633 7.053482 5.390242 4.121436 28 C 7.359263 7.823421 9.441743 7.676897 5.974098 29 C 6.582507 7.054511 8.321391 6.660290 5.505285 30 C 7.540191 7.980314 9.436513 7.705975 6.302365 31 C 8.919210 9.304560 10.739039 9.017141 7.717822 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149145 2.583521 34 H 2.762397 1.088455 2.830493 4.234387 3.119112 35 H 2.165341 4.181707 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779307 3.761195 39 H 3.766052 3.875920 2.128357 3.651255 4.959476 40 H 5.136659 5.075878 3.422148 5.617405 6.451574 41 H 5.627214 5.708556 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943434 6.407552 5.614296 43 H 4.949953 5.468408 7.200698 5.791723 3.496113 44 H 6.495969 4.465832 5.024070 7.292691 6.998829 45 H 6.352820 6.887928 8.610016 6.898652 4.855077 46 H 4.569964 5.179283 6.204801 4.639642 3.714094 47 H 8.297603 8.730597 10.426655 8.647370 6.869666 48 H 7.045081 7.476969 8.566703 6.994259 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761338 4.310914 6.813593 4.518759 4.991487 22 C 6.653449 7.303323 1.365162 8.000746 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807559 1.474510 9.259001 9.174061 25 C 4.884931 4.335533 7.259155 5.552325 5.060301 26 C 9.119624 9.163918 2.508819 10.482839 10.526054 27 C 8.102182 7.584428 2.482817 9.406185 8.956631 28 C 10.312636 10.156692 3.777598 11.669494 11.532988 29 C 9.421281 8.751569 3.760971 10.708813 10.114363 30 C 10.451521 9.975823 4.268980 11.775846 11.350084 31 C 11.800741 11.197007 5.702742 13.111171 12.562361 32 H 2.730159 3.848703 4.308639 3.954465 4.809364 33 H 4.129682 4.489619 3.621850 5.458313 5.741267 34 H 2.886230 4.123278 4.772270 4.158205 5.112106 35 H 4.556615 3.852613 4.095675 5.578575 5.003824 36 H 3.369193 3.012597 5.347121 4.151962 3.854506 37 H 4.537842 4.636414 4.297593 5.499078 5.579847 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700256 4.808457 7.077981 4.385758 5.369810 43 H 7.572996 8.342653 2.208949 8.908590 9.588878 44 H 5.769257 4.883563 7.970890 6.332162 5.513938 45 H 9.243956 9.555125 2.738252 10.607669 10.889875 46 H 7.337896 6.623295 2.669538 8.598774 7.985540 47 H 11.244594 11.186994 4.651642 12.609340 12.561420 48 H 9.757901 8.831088 4.627893 10.992480 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059412 8.842051 0.000000 24 C 7.796836 2.536422 9.799522 0.000000 25 C 2.090657 7.685056 5.603406 7.941567 0.000000 26 C 8.857999 3.024205 11.097964 1.399388 9.079892 27 C 7.926417 3.767810 9.757179 1.398642 7.711947 28 C 9.884289 4.405457 12.201772 2.419770 9.892996 29 C 9.055982 4.948763 10.991059 2.419813 8.649354 30 C 9.976864 5.208547 12.156854 2.794630 9.699898 31 C 11.201751 6.618675 13.431963 4.228409 10.773461 32 H 4.947223 4.215793 4.824628 5.691174 6.037785 33 H 3.195663 3.839064 6.118456 4.637741 3.873898 34 H 2.645964 4.605471 5.097896 6.031636 4.138473 35 H 6.406645 4.861297 5.736620 4.900058 6.528370 36 H 6.159573 5.777531 4.329360 6.398922 6.583054 37 H 7.008455 4.625875 5.935976 5.362748 7.594564 38 H 3.697149 5.684939 5.120541 5.623551 3.160192 39 H 4.698345 7.295134 3.367642 7.440015 4.283000 40 H 5.025327 8.494582 2.159903 9.968121 6.297057 41 H 5.777245 9.439750 2.140102 9.853658 5.528272 42 H 1.080585 6.936317 5.163067 8.177375 3.149565 43 H 7.617147 1.079287 9.813013 2.940814 8.493912 44 H 3.135119 8.509978 6.189967 8.513115 1.080679 45 H 9.031722 2.727613 11.339838 2.159959 9.481557 46 H 7.302321 4.030903 8.852350 2.142500 6.975248 47 H 10.748558 5.065559 13.191732 3.402125 10.819559 48 H 9.362570 5.889198 11.143593 3.402376 8.723572 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731772 4.917623 6.823764 6.153562 7.008322 34 H 7.067699 6.470525 8.280224 7.775356 8.595839 35 H 6.224287 4.701962 7.166607 5.886431 7.024687 36 H 7.680934 6.375555 8.741105 7.614160 8.715068 37 H 6.504495 5.571598 7.605652 6.821234 7.746796 38 H 6.955616 5.255140 7.803164 6.327464 7.532596 39 H 8.826258 7.037807 9.711303 8.112416 9.396693 40 H 11.132482 10.224388 12.368126 11.554373 12.564772 41 H 11.230632 9.507905 12.165846 10.588786 11.876853 42 H 9.167926 8.470863 10.274678 9.656051 10.499812 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651636 8.133045 10.353591 8.948743 10.033899 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327261 3.265166 0.000000 34 H 9.959625 2.608905 1.777350 0.000000 35 H 8.271471 3.056879 4.254524 4.738788 0.000000 36 H 9.999295 2.498745 4.718844 4.533599 1.773681 37 H 9.061964 2.475385 4.855801 4.874971 1.772259 38 H 8.700252 4.038326 2.603664 3.470057 3.477678 39 H 10.548645 4.311491 4.531879 4.585638 3.549692 40 H 13.927014 4.477940 6.132911 4.635490 6.447296 41 H 13.026649 5.789062 6.596795 6.113126 5.568040 42 H 11.771196 4.910175 3.575962 2.545159 6.840906 43 H 6.623870 5.149573 4.681486 5.390039 5.915654 44 H 11.009821 6.969152 4.770591 5.190582 7.126343 45 H 4.580014 6.836091 5.939911 7.091074 6.682264 46 H 4.595033 5.574948 4.423374 5.960529 3.854239 47 H 2.673218 8.949864 7.714389 9.121529 8.182246 48 H 2.673265 8.047484 6.637786 8.294706 6.107500 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163260 4.707229 2.416140 0.000000 40 H 4.955245 6.143331 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428786 7.184710 4.526898 5.369517 4.672755 43 H 6.811777 5.584842 6.680567 8.355615 9.334173 44 H 7.266027 8.341989 3.683773 4.666419 7.111656 45 H 7.984714 6.706416 7.484893 9.329382 11.167907 46 H 5.552125 4.969935 4.337121 6.019856 9.470248 47 H 9.723135 8.513991 8.835236 10.768346 13.269625 48 H 7.863744 7.240219 6.406048 8.085247 11.896560 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484358 7.601750 0.000000 44 H 5.792654 4.165204 9.321245 0.000000 45 H 11.664993 9.218087 2.253674 10.135891 0.000000 46 H 8.490702 7.914060 4.778580 7.370114 4.288527 47 H 13.215804 11.090469 4.696741 11.287925 2.452413 48 H 10.533792 10.054189 6.327490 8.902283 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992213237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000557 -0.000002930 -0.000002140 2 9 0.000000422 -0.000002129 -0.000000436 3 9 -0.000000206 0.000001311 0.000000389 4 8 -0.000000239 0.000001397 0.000000511 5 7 -0.000000005 -0.000000970 0.000002983 6 7 0.000000207 -0.000000264 -0.000001391 7 7 0.000000014 0.000000462 0.000003408 8 7 0.000000113 -0.000001118 0.000005102 9 7 -0.000000385 0.000002190 -0.000000670 10 6 0.000000016 0.000000148 0.000000188 11 6 0.000000115 -0.000000422 -0.000001429 12 6 0.000000163 -0.000001189 0.000001303 13 6 -0.000000125 0.000000432 0.000000094 14 6 -0.000000088 0.000000931 -0.000002717 15 6 0.000000251 -0.000000990 -0.000001470 16 6 0.000000014 -0.000000778 0.000000122 17 6 -0.000000421 0.000001880 0.000000513 18 6 0.000000060 -0.000001154 -0.000001685 19 6 0.000000217 -0.000000440 0.000000080 20 6 -0.000000465 0.000002175 0.000000670 21 6 0.000000112 -0.000001631 0.000003931 22 6 0.000000646 -0.000002632 -0.000001860 23 6 -0.000000256 0.000001053 0.000000141 24 6 0.000000202 -0.000000432 -0.000001371 25 6 -0.000000383 0.000000336 0.000005117 26 6 0.000000392 -0.000001239 -0.000001697 27 6 -0.000000171 0.000001115 -0.000001049 28 6 0.000000109 -0.000000633 -0.000001414 29 6 -0.000000323 0.000001723 -0.000000620 30 6 -0.000000138 0.000000951 -0.000001137 31 6 -0.000000338 0.000001606 -0.000000701 32 1 0.000000324 -0.000001226 -0.000001874 33 1 0.000000208 -0.000001335 0.000001351 34 1 0.000000379 -0.000002330 0.000000970 35 1 -0.000000293 0.000001937 -0.000002282 36 1 -0.000000179 0.000001485 -0.000002588 37 1 -0.000000030 0.000000677 -0.000003794 38 1 -0.000000320 0.000001522 0.000001731 39 1 -0.000000516 0.000002755 0.000000815 40 1 0.000000248 -0.000001370 -0.000000246 41 1 -0.000000679 0.000003324 0.000000861 42 1 0.000000404 -0.000002749 0.000003475 43 1 0.000000772 -0.000003563 -0.000002159 44 1 -0.000000387 0.000001153 0.000005818 45 1 0.000000522 -0.000002435 -0.000002159 46 1 -0.000000276 0.000001696 -0.000000605 47 1 0.000000306 -0.000001234 -0.000001782 48 1 -0.000000551 0.000002931 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005818 RMS 0.000001591 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 0.000000036 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -4.32D-11 DEPred=-2.85D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.67952291D-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= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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=-2.149905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742083 2.564963 2 9 0 -3.544093 -1.096310 1.742069 3 9 0 -7.012065 -1.095461 -1.396299 4 8 0 -0.865233 0.259261 -1.277711 5 7 0 -2.115869 2.041384 0.698003 6 7 0 1.541442 -1.027592 0.241458 7 7 0 -1.825204 2.732963 -0.428563 8 7 0 -3.466570 3.760633 0.715337 9 7 0 8.631461 0.989079 -1.646309 10 6 0 -1.554564 -0.222012 -0.147395 11 6 0 -0.891109 -1.573626 0.259092 12 6 0 -1.418864 0.803652 1.001171 13 6 0 -3.034124 -0.459189 -0.479891 14 6 0 -0.807396 -2.533725 -0.931437 15 6 0 0.474803 -1.398866 0.874063 16 6 0 -3.958746 -0.882447 0.470410 17 6 0 -3.520400 -0.262421 -1.771217 18 6 0 2.647327 -0.984037 1.066491 19 6 0 -5.295154 -1.103961 0.198070 20 6 0 -4.854918 -0.471515 -2.097404 21 6 0 -3.096828 2.668750 1.361316 22 6 0 2.403782 -1.338308 2.362193 23 6 0 -5.719129 -0.888645 -1.101622 24 6 0 3.943462 -0.568810 0.499214 25 6 0 -2.662893 3.751176 -0.373879 26 6 0 5.124092 -0.627929 1.248151 27 6 0 4.002216 -0.102759 -0.818186 28 6 0 6.330490 -0.227888 0.702079 29 6 0 5.204159 0.298921 -1.375134 30 6 0 6.375555 0.238898 -0.615455 31 6 0 7.623706 0.653831 -1.186134 32 1 0 -1.536249 -2.013691 1.023190 33 1 0 -0.361591 1.030405 1.145495 34 1 0 -1.833006 0.414644 1.929553 35 1 0 -0.149580 -2.126546 -1.698743 36 1 0 -1.795151 -2.698595 -1.365869 37 1 0 -0.410390 -3.497917 -0.606854 38 1 0 -1.056857 1.213257 -1.356950 39 1 0 -2.821394 0.056158 -2.533927 40 1 0 -5.975928 -1.431723 0.973059 41 1 0 -5.224422 -0.316802 -3.103695 42 1 0 -3.499204 2.303516 2.295320 43 1 0 3.089956 -1.379088 3.194276 44 1 0 -2.689071 4.508819 -1.144048 45 1 0 5.108157 -0.995902 2.267404 46 1 0 3.089253 -0.058944 -1.398329 47 1 0 7.239662 -0.278079 1.289781 48 1 0 5.240066 0.660348 -2.396326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623210 4.258279 6.295466 0.000000 5 N 5.099211 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302757 8.709153 3.123452 4.796142 7 N 5.967299 4.725416 6.518962 2.786001 1.353484 8 N 7.173818 4.964884 6.372691 4.795706 2.186438 9 N 9.345741 12.809141 15.783781 9.531825 11.050261 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690738 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086968 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029061 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969033 4.402175 5.654820 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973857 3.810602 6.091207 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146609 5.883799 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608313 11.130764 5.192948 6.600616 25 C 7.102601 5.362077 6.591702 4.030132 2.090827 26 C 4.703768 8.694870 12.429723 6.560418 7.735950 27 C 4.972217 8.030494 11.074026 4.902476 6.657863 28 C 6.076777 9.967102 13.534388 7.478991 8.745890 29 C 6.288667 9.391248 12.295563 6.070303 7.804927 30 C 6.760815 10.283001 13.476595 7.271038 8.779431 31 C 8.190625 11.677204 14.741438 8.498597 10.016716 32 H 2.769236 2.321597 6.056537 3.303139 4.109178 33 H 3.306477 3.873905 7.430265 2.592344 2.073600 34 H 3.422989 2.290404 6.337536 3.353696 2.059856 35 H 4.374091 4.941993 6.946100 2.526164 5.194452 36 H 4.778495 3.909655 5.457762 3.101844 5.179752 37 H 3.805951 4.594045 7.069450 3.843607 5.940973 38 H 5.231918 4.596124 6.387193 0.976271 2.455633 39 H 6.478656 4.487161 4.492454 2.333645 3.858012 40 H 6.916777 2.572489 2.607779 5.834776 5.199825 41 H 8.356736 5.187732 2.591753 4.761155 5.447665 42 H 5.871830 3.444839 6.125462 4.887058 2.129260 43 H 2.452044 6.797020 11.099760 6.190830 6.710561 44 H 8.040152 6.362248 7.082363 4.626337 3.132084 45 H 4.433534 8.668766 12.662244 7.058659 7.992164 46 H 4.901231 7.412120 10.154359 3.969101 5.991601 47 H 6.775762 10.824206 14.525662 8.518806 9.656918 48 H 7.110882 9.867807 12.417634 6.219875 8.098884 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944915 2.249154 0.000000 9 N 7.609139 10.670796 12.634130 0.000000 10 C 3.222642 2.980634 4.501281 10.366706 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562869 2.435465 3.608121 10.394834 1.545835 13 C 4.666822 3.413789 4.407093 11.812870 1.534895 14 C 3.026741 5.387655 7.028656 10.100160 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506864 4.293174 4.675513 12.903349 2.568647 17 C 5.500781 3.694420 4.729779 12.216775 2.550087 18 C 1.380419 6.004566 7.746931 6.860199 4.439604 19 C 6.837160 5.211066 5.222600 14.203280 3.858652 20 C 6.833222 4.715175 5.267836 13.572739 3.841501 21 C 6.035775 2.196547 1.321441 12.223742 3.607116 22 C 2.310345 6.499838 7.948104 7.763299 4.817950 23 C 7.385057 5.360196 5.476417 14.483161 4.324182 24 C 2.458987 6.711184 8.584833 5.385873 5.546770 25 C 6.394662 1.319648 1.353654 11.696611 4.131091 26 C 3.742798 7.899347 9.661410 4.826413 6.834966 27 C 2.834355 6.492453 8.547529 4.827817 5.598391 28 C 4.877159 8.749877 10.577848 3.505768 7.930682 29 C 4.217641 7.498833 9.567396 3.506602 6.889053 30 C 5.070201 8.573666 10.537602 2.591244 7.957280 31 C 6.469863 9.704566 11.673133 1.157465 9.278293 32 H 3.325009 4.972103 6.096206 10.932758 2.140261 33 H 2.945195 2.741993 4.156931 9.416521 2.159467 34 H 4.039383 3.306868 3.916439 11.073475 2.190108 35 H 2.798506 5.294894 7.175589 9.317541 2.829825 36 H 4.063078 5.511921 6.989040 11.063084 2.770564 37 H 3.260642 6.391975 7.985923 10.147348 3.500255 38 H 3.785165 1.939528 4.073109 9.695231 1.941837 39 H 5.283144 3.548272 4.969618 11.525021 2.716205 40 H 7.563691 6.044639 5.772682 15.036529 4.718822 41 H 7.581041 5.292644 5.856665 13.993384 4.713444 42 H 6.381438 3.225870 2.149558 12.822528 4.015815 43 H 3.352698 7.361571 8.691945 7.729667 5.837564 44 H 7.104134 2.100440 2.149791 11.865719 4.966003 45 H 4.102063 8.321309 9.927713 5.627697 7.128956 46 H 2.454160 5.734726 7.876266 5.645876 4.812117 47 H 5.842128 9.705198 11.457075 3.487609 8.911062 48 H 4.846325 7.621409 9.751909 3.488861 7.211328 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823990 4.481738 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442298 5.911484 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906918 2.534533 3.630148 6.128944 5.435021 22 C 3.915957 4.588354 6.198476 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557891 7.046798 5.336507 3.586237 25 C 5.647424 3.482279 4.228028 6.576756 6.158362 26 C 6.168891 6.702290 8.340928 6.600394 4.727596 27 C 5.221935 5.789624 7.053478 5.390249 4.121437 28 C 7.359262 7.823427 9.441745 7.676893 5.974097 29 C 6.582508 7.054503 8.321388 6.660296 5.505286 30 C 7.540191 7.980313 9.436512 7.705976 6.302365 31 C 8.919210 9.304558 10.739037 9.017143 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762396 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734207 3.779308 3.761195 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943429 6.407549 5.614297 43 H 4.949953 5.468411 7.200699 5.791723 3.496113 44 H 6.495969 4.465831 5.024069 7.292690 6.998829 45 H 6.352817 6.887942 8.610019 6.898642 4.855075 46 H 4.569966 5.179266 6.204794 4.639656 3.714096 47 H 8.297602 8.730607 10.426658 8.647363 6.869665 48 H 7.045083 7.476956 8.566698 6.994269 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310909 6.813596 4.518752 4.991482 22 C 6.653451 7.303324 1.365162 8.000747 8.563181 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908482 7.807558 1.474510 9.259001 9.174060 25 C 4.884928 4.335532 7.259156 5.552322 5.060300 26 C 9.119627 9.163919 2.508819 10.482841 10.526055 27 C 8.102179 7.584425 2.482817 9.406182 8.956629 28 C 10.312637 10.156693 3.777598 11.669495 11.532988 29 C 9.421278 8.751566 3.760971 10.708810 10.114360 30 C 10.451521 9.975822 4.268980 11.775845 11.350083 31 C 11.800740 11.197005 5.702742 13.111170 12.562359 32 H 2.730159 3.848703 4.308639 3.954466 4.809364 33 H 4.129681 4.489619 3.621851 5.458313 5.741267 34 H 2.886229 4.123278 4.772271 4.158204 5.112105 35 H 4.556616 3.852614 4.095673 5.578576 5.003825 36 H 3.369193 3.012596 5.347120 4.151962 3.854505 37 H 4.537841 4.636414 4.297594 5.499077 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700248 4.808451 7.077985 4.385749 5.369803 43 H 7.572998 8.342654 2.208949 8.908592 9.588879 44 H 5.769255 4.883562 7.970890 6.332159 5.513937 45 H 9.243960 9.555127 2.738251 10.607672 10.889877 46 H 7.337890 6.623289 2.669538 8.598769 7.985536 47 H 11.244597 11.186996 4.651642 12.609342 12.561421 48 H 9.757896 8.831083 4.627893 10.992476 10.162636 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796839 2.536421 9.799522 0.000000 25 C 2.090657 7.685059 5.603403 7.941568 0.000000 26 C 8.858014 3.024205 11.097965 1.399388 9.079905 27 C 7.926406 3.767809 9.757176 1.398642 7.711932 28 C 9.884302 4.405457 12.201772 2.419770 9.893006 29 C 9.055972 4.948762 10.991057 2.419813 8.649340 30 C 9.976865 5.208546 12.156853 2.794630 9.699897 31 C 11.201751 6.618674 13.431962 4.228409 10.773459 32 H 4.947220 4.215793 4.824629 5.691174 6.037783 33 H 3.195664 3.839068 6.118456 4.637742 3.873898 34 H 2.645965 4.605474 5.097895 6.031636 4.138473 35 H 6.406644 4.861294 5.736621 4.900057 6.528371 36 H 6.159569 5.777531 4.329359 6.398921 6.583052 37 H 7.008453 4.625875 5.935975 5.362749 7.594564 38 H 3.697149 5.684939 5.120543 5.623549 3.160192 39 H 4.698342 7.295134 3.367642 7.440014 4.283000 40 H 5.025320 8.494584 2.159903 9.968122 6.297054 41 H 5.777240 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936324 5.163058 8.177379 3.149564 43 H 7.617153 1.079287 9.813015 2.940813 8.493916 44 H 3.135119 8.509981 6.189964 8.513115 1.080679 45 H 9.031747 2.727613 11.339840 2.159958 9.481580 46 H 7.302298 4.030902 8.852346 2.142500 6.975220 47 H 10.748578 5.065559 13.191734 3.402125 10.819577 48 H 9.362550 5.889197 11.143590 3.402376 8.723547 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073276 7.518859 8.387846 33 H 5.731782 4.917612 6.823772 6.153552 7.008321 34 H 7.067707 6.470517 8.280230 7.775348 8.595838 35 H 6.224279 4.701968 7.166601 5.886437 7.024687 36 H 7.680929 6.375561 8.741101 7.614166 8.715068 37 H 6.504488 5.571611 7.605647 6.821246 7.746800 38 H 6.955620 5.255129 7.803166 6.327453 7.532592 39 H 8.826258 7.037803 9.711303 8.112412 9.396691 40 H 11.132484 10.224386 12.368128 11.554371 12.564772 41 H 11.230632 9.507902 12.165846 10.588783 11.876852 42 H 9.167942 8.470854 10.274692 9.656042 10.499815 43 H 2.913649 4.308258 4.247042 5.307078 5.284608 44 H 9.651648 8.133029 10.353601 8.948727 10.033897 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327260 3.265165 0.000000 34 H 9.959624 2.608903 1.777350 0.000000 35 H 8.271472 3.056879 4.254525 4.738788 0.000000 36 H 9.999296 2.498746 4.718844 4.533597 1.773681 37 H 9.061968 2.475384 4.855802 4.874970 1.772259 38 H 8.700248 4.038326 2.603663 3.470057 3.477680 39 H 10.548643 4.311491 4.531880 4.585638 3.549693 40 H 13.927013 4.477941 6.132911 4.635489 6.447297 41 H 13.026648 5.789062 6.596795 6.113126 5.568041 42 H 11.771198 4.910172 3.575965 2.545160 6.840904 43 H 6.623868 5.149574 4.681489 5.390042 5.915652 44 H 11.009817 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836088 5.939928 7.091088 6.682252 46 H 4.595033 5.574950 4.423352 5.960514 3.854254 47 H 2.673218 8.949862 7.714401 9.121539 8.182238 48 H 2.673265 8.047486 6.637770 8.294694 6.107511 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163257 4.707228 2.416142 0.000000 40 H 4.955245 6.143330 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428781 7.184706 4.526897 5.369512 4.672745 43 H 6.811776 5.584842 6.680567 8.355615 9.334176 44 H 7.266025 8.341989 3.683773 4.666418 7.111653 45 H 7.984704 6.706400 7.484900 9.329383 11.167910 46 H 5.552136 4.969957 4.337100 6.019849 9.470244 47 H 9.723128 8.513981 8.835241 10.768347 13.269628 48 H 7.863753 7.240237 6.406033 8.085241 11.896556 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484359 7.601758 0.000000 44 H 5.792654 4.165204 9.321248 0.000000 45 H 11.664994 9.218113 2.253676 10.135913 0.000000 46 H 8.490699 7.914040 4.778577 7.370085 4.288527 47 H 13.215805 11.090490 4.696741 11.287943 2.452413 48 H 10.533789 10.054172 6.327488 8.902255 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993343903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1449 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000624 -0.000002953 -0.000002088 2 9 0.000000419 -0.000002154 -0.000000373 3 9 -0.000000242 0.000001312 0.000000366 4 8 -0.000000298 0.000001414 0.000000594 5 7 0.000000035 -0.000000886 0.000002939 6 7 0.000000028 -0.000000270 -0.000001409 7 7 -0.000000192 0.000000318 0.000003635 8 7 0.000000020 -0.000000968 0.000005197 9 7 -0.000000479 0.000002154 -0.000000592 10 6 -0.000000008 0.000000084 0.000000173 11 6 0.000000141 -0.000000365 -0.000001486 12 6 0.000000168 -0.000001196 0.000001318 13 6 -0.000000069 0.000000408 0.000000232 14 6 -0.000000099 0.000001012 -0.000002628 15 6 0.000000223 -0.000000979 -0.000001613 16 6 0.000000133 -0.000000713 -0.000000066 17 6 -0.000000380 0.000001874 0.000000554 18 6 0.000000322 -0.000001127 -0.000001604 19 6 0.000000077 -0.000000454 -0.000000024 20 6 -0.000000430 0.000002194 0.000000610 21 6 0.000000241 -0.000001724 0.000003776 22 6 0.000000564 -0.000002626 -0.000001915 23 6 -0.000000223 0.000001012 0.000000325 24 6 0.000000151 -0.000000440 -0.000001400 25 6 -0.000000244 0.000000350 0.000004959 26 6 0.000000250 -0.000001250 -0.000001719 27 6 -0.000000192 0.000001035 -0.000000863 28 6 0.000000145 -0.000000606 -0.000001390 29 6 -0.000000408 0.000001722 -0.000000754 30 6 -0.000000223 0.000000897 -0.000000984 31 6 -0.000000006 0.000001719 -0.000000921 32 1 0.000000304 -0.000001253 -0.000001875 33 1 0.000000205 -0.000001351 0.000001356 34 1 0.000000407 -0.000002295 0.000000966 35 1 -0.000000292 0.000001912 -0.000002294 36 1 -0.000000189 0.000001472 -0.000002598 37 1 -0.000000001 0.000000657 -0.000003814 38 1 -0.000000333 0.000001483 0.000001703 39 1 -0.000000544 0.000002774 0.000000777 40 1 0.000000268 -0.000001367 -0.000000248 41 1 -0.000000660 0.000003333 0.000000867 42 1 0.000000420 -0.000002769 0.000003483 43 1 0.000000750 -0.000003561 -0.000002144 44 1 -0.000000415 0.000001190 0.000005832 45 1 0.000000528 -0.000002378 -0.000002138 46 1 -0.000000285 0.000001654 -0.000000650 47 1 0.000000311 -0.000001178 -0.000001767 48 1 -0.000000520 0.000002883 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001588 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 0.000000056 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -4.55D-12 DEPred=-2.15D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.50899537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91780 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 -0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 -0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 0.00000 0.00000 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0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.555145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748002 -1.742087 2.564948 2 9 0 -3.544090 -1.096334 1.742059 3 9 0 -7.012069 -1.095454 -1.396301 4 8 0 -0.865238 0.259276 -1.277711 5 7 0 -2.115871 2.041379 0.698023 6 7 0 1.541444 -1.027595 0.241446 7 7 0 -1.825219 2.732964 -0.428542 8 7 0 -3.466562 3.760636 0.715389 9 7 0 8.631473 0.989054 -1.646308 10 6 0 -1.554567 -0.222010 -0.147398 11 6 0 -0.891108 -1.573627 0.259072 12 6 0 -1.418864 0.803644 1.001177 13 6 0 -3.034126 -0.459185 -0.479893 14 6 0 -0.807394 -2.533712 -0.931467 15 6 0 0.474803 -1.398869 0.874046 16 6 0 -3.958745 -0.882457 0.470403 17 6 0 -3.520405 -0.262404 -1.771217 18 6 0 2.647326 -0.984037 1.066484 19 6 0 -5.295154 -1.103970 0.198064 20 6 0 -4.854924 -0.471496 -2.097404 21 6 0 -3.096816 2.668746 1.361355 22 6 0 2.403774 -1.338309 2.362185 23 6 0 -5.719132 -0.888639 -1.101624 24 6 0 3.943463 -0.568811 0.499211 25 6 0 -2.662900 3.751182 -0.373839 26 6 0 5.124073 -0.627829 1.248186 27 6 0 4.002238 -0.102864 -0.818224 28 6 0 6.330474 -0.227794 0.702115 29 6 0 5.204184 0.298809 -1.375172 30 6 0 6.375561 0.238885 -0.615456 31 6 0 7.623715 0.653812 -1.186134 32 1 0 -1.536247 -2.013703 1.023166 33 1 0 -0.361591 1.030396 1.145500 34 1 0 -1.833003 0.414629 1.929558 35 1 0 -0.149581 -2.126522 -1.698771 36 1 0 -1.795148 -2.698581 -1.365899 37 1 0 -0.410382 -3.497905 -0.606896 38 1 0 -1.056871 1.213270 -1.356944 39 1 0 -2.821403 0.056186 -2.533925 40 1 0 -5.975925 -1.431742 0.973051 41 1 0 -5.224429 -0.316772 -3.103692 42 1 0 -3.499180 2.303507 2.295362 43 1 0 3.089945 -1.379095 3.194270 44 1 0 -2.689086 4.508831 -1.144001 45 1 0 5.108124 -0.995712 2.267472 46 1 0 3.089291 -0.059123 -1.398396 47 1 0 7.239631 -0.277905 1.289847 48 1 0 5.240108 0.660154 -2.396392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417714 0.000000 3 F 8.736608 4.677198 0.000000 4 O 4.623205 4.258278 6.295465 0.000000 5 N 5.099195 3.602091 6.180507 2.939983 0.000000 6 N 2.557090 5.302755 8.709156 3.123458 4.796146 7 N 5.967289 4.725415 6.518953 2.785998 1.353484 8 N 7.173798 4.964898 6.372713 4.795712 2.186438 9 N 9.345744 12.809145 15.783792 9.531840 11.050280 10 C 3.869015 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358857 2.392050 3.842003 12 C 3.690723 2.945404 6.374826 2.407523 1.452483 13 C 5.022090 2.367085 4.131425 2.420077 2.912645 14 C 3.907792 4.086967 6.386129 2.814962 5.029792 15 C 1.746879 4.122677 7.829418 3.029062 4.310207 16 C 5.222983 1.354545 3.585072 3.732190 3.463641 17 C 6.261876 3.610970 3.609189 2.750565 3.657496 18 C 2.535245 6.229176 9.969033 4.402179 5.654816 19 C 6.521431 2.334567 2.343047 4.864206 4.500113 20 C 7.398966 4.104897 2.352476 4.138057 4.650952 21 C 5.973835 3.810618 6.091229 4.213093 1.340094 22 C 1.716313 5.984997 10.141168 5.146607 5.883785 23 C 7.483044 3.586151 1.342123 4.990892 4.980685 24 C 3.981810 7.608310 11.130767 5.192955 6.600617 25 C 7.102586 5.362083 6.591705 4.030134 2.090827 26 C 4.703768 8.694852 12.429720 6.560409 7.735900 27 C 4.972219 8.030510 11.074040 4.902509 6.657931 28 C 6.076778 9.967089 13.534387 7.478985 8.745851 29 C 6.288669 9.391264 12.295578 6.070333 7.804992 30 C 6.760817 10.283003 13.476602 7.271050 8.779444 31 C 8.190628 11.677208 14.741447 8.498610 10.016733 32 H 2.769235 2.321595 6.056535 3.303138 4.109181 33 H 3.306462 3.873908 7.430265 2.592341 2.073601 34 H 3.422971 2.290410 6.337539 3.353696 2.059856 35 H 4.374099 4.941992 6.946101 2.526161 5.194450 36 H 4.778499 3.909655 5.457765 3.101843 5.179755 37 H 3.805962 4.594046 7.069455 3.843605 5.940974 38 H 5.231916 4.596123 6.387185 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333646 3.858012 40 H 6.916765 2.572488 2.607780 5.834775 5.199829 41 H 8.356730 5.187732 2.591753 4.761154 5.447664 42 H 5.871803 3.444863 6.125496 4.887062 2.129259 43 H 2.452042 6.797006 11.099752 6.190828 6.710545 44 H 8.040140 6.362252 7.082362 4.626339 3.132084 45 H 4.433535 8.668736 12.662237 7.058638 7.992071 46 H 4.901234 7.412152 10.154381 3.969161 5.991727 47 H 6.775763 10.824183 14.525657 8.518792 9.656850 48 H 7.110884 9.867834 12.417655 6.219919 8.098988 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609140 10.670829 12.634149 0.000000 10 C 3.222646 2.980632 4.501288 10.366717 0.000000 11 C 2.493145 4.460056 5.941006 10.043773 1.559572 12 C 3.562871 2.435466 3.608121 10.394847 1.545835 13 C 4.666825 3.413783 4.407107 11.812880 1.534895 14 C 3.026739 5.387650 7.028665 10.100153 2.552841 15 C 1.294508 4.904986 6.494615 8.864854 2.558649 16 C 5.506865 4.293169 4.675529 12.903357 2.568646 17 C 5.500786 3.694410 4.729795 12.216788 2.550086 18 C 1.380420 6.004570 7.746923 6.860200 4.439605 19 C 6.837162 5.211060 5.222621 14.203288 3.858651 20 C 6.833226 4.715164 5.267855 13.572752 3.841500 21 C 6.035775 2.196546 1.321442 12.223754 3.607123 22 C 2.310344 6.499832 7.948083 7.763303 4.817945 23 C 7.385059 5.360187 5.476438 14.483172 4.324181 24 C 2.458987 6.711195 8.584830 5.385875 5.546774 25 C 6.394669 1.319648 1.353654 11.696641 4.131094 26 C 3.742803 7.899305 9.661341 4.826413 6.834953 27 C 2.834349 6.492537 8.547606 4.827818 5.598418 28 C 4.877162 8.749846 10.577791 3.505767 7.930673 29 C 4.217638 7.498915 9.567472 3.506603 6.889078 30 C 5.070201 8.573690 10.537612 2.591245 7.957288 31 C 6.469864 9.704596 11.673148 1.157465 9.278302 32 H 3.325008 4.972103 6.096214 10.932757 2.140262 33 H 2.945196 2.741998 4.156928 9.416534 2.159466 34 H 4.039384 3.306868 3.916438 11.073484 2.190110 35 H 2.798508 5.294889 7.175595 9.317537 2.829825 36 H 4.063078 5.511917 6.989054 11.063079 2.770565 37 H 3.260635 6.391972 7.985931 10.147331 3.500255 38 H 3.785177 1.939526 4.073113 9.695258 1.941837 39 H 5.283152 3.548262 4.969631 11.525037 2.716207 40 H 7.563691 6.044634 5.772702 15.036535 4.718821 41 H 7.581046 5.292632 5.856683 13.993398 4.713443 42 H 6.381434 3.225869 2.149558 12.822531 4.015823 43 H 3.352698 7.361565 8.691920 7.729674 5.837558 44 H 7.104143 2.100441 2.149790 11.865757 4.966005 45 H 4.102073 8.321224 9.927590 5.627696 7.128931 46 H 2.454149 5.734874 7.876411 5.645877 4.812166 47 H 5.842133 9.705138 11.456979 3.487609 8.911044 48 H 4.846318 7.621537 9.752039 3.488863 7.211365 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907439 3.876692 2.488327 0.000000 16 C 3.151630 3.094455 1.391813 3.823990 4.481736 17 C 3.571355 3.638557 1.393810 3.636544 4.924495 18 C 3.676962 4.442293 5.911484 4.281166 2.220130 19 C 4.429437 4.394269 2.446961 4.843552 5.816899 20 C 4.741255 4.799342 2.435528 4.689845 6.172157 21 C 4.906924 2.534532 3.630162 6.128952 5.435018 22 C 3.915956 4.588341 6.198470 4.752760 2.437038 23 C 5.062658 5.077194 2.789307 5.182701 6.521382 24 C 4.943723 5.557891 7.046801 5.336507 3.586238 25 C 5.647426 3.482280 4.228032 6.576758 6.158363 26 C 6.168897 6.702251 8.340918 6.600422 4.727600 27 C 5.221930 5.789674 7.053499 5.390214 4.121433 28 C 7.359267 7.823398 9.441738 7.676914 5.974100 29 C 6.582504 7.054549 8.321408 6.660264 5.505283 30 C 7.540192 7.980321 9.436519 7.705971 6.302366 31 C 8.919211 9.304570 10.739046 9.017136 7.717823 32 H 1.092570 2.819877 2.630466 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149144 2.583519 34 H 2.762399 1.088455 2.830495 4.234389 3.119110 35 H 2.165342 4.181707 3.547714 1.089622 2.745673 36 H 2.173325 4.243845 2.708315 1.091592 3.443731 37 H 2.164219 4.701730 4.016713 1.092077 2.717111 38 H 3.225799 2.420654 2.734202 3.779305 3.761199 39 H 3.766054 3.875920 2.128357 3.651257 4.959478 40 H 5.136658 5.075879 3.422148 5.617406 6.451571 41 H 5.627214 5.708556 3.420823 5.398480 7.033817 42 H 5.097125 2.872667 3.943448 6.407560 5.614292 43 H 4.949952 5.468398 7.200692 5.791727 3.496113 44 H 6.495971 4.465833 5.024070 7.292691 6.998831 45 H 6.352830 6.887871 8.610001 6.898695 4.855084 46 H 4.569956 5.179361 6.204831 4.639586 3.714090 47 H 8.297609 8.730556 10.426645 8.647398 6.869669 48 H 7.045075 7.477030 8.566728 6.994216 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633687 6.827460 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761350 4.310925 6.813585 4.518774 4.991500 22 C 6.653442 7.303320 1.365162 8.000739 8.563176 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908482 7.807564 1.474510 9.259002 9.174066 25 C 4.884933 4.335534 7.259155 5.552327 5.060302 26 C 9.119615 9.163915 2.508820 10.482832 10.526053 27 C 8.102196 7.584445 2.482817 9.406198 8.956646 28 C 10.312629 10.156692 3.777598 11.669489 11.532988 29 C 9.421295 8.751586 3.760971 10.708826 10.114378 30 C 10.451525 9.975832 4.268981 11.775851 11.350093 31 C 11.800746 11.197017 5.702744 13.111177 12.562370 32 H 2.730157 3.848702 4.308639 3.954464 4.809363 33 H 4.129683 4.489618 3.621845 5.458314 5.741266 34 H 2.886233 4.123279 4.772265 4.158208 5.112107 35 H 4.556615 3.852614 4.095680 5.578576 5.003825 36 H 3.369194 3.012599 5.347123 4.151964 3.854508 37 H 4.537844 4.636416 4.297594 5.499080 5.579849 38 H 4.018973 2.901419 4.941886 5.074514 4.220417 39 H 3.346728 1.082510 6.629631 3.863828 2.145741 40 H 2.150206 3.863669 8.635371 1.082354 3.406818 41 H 3.833551 2.163827 8.933093 3.395037 1.083093 42 H 3.700276 4.808473 7.077967 4.385781 5.369830 43 H 7.572987 8.342649 2.208950 8.908582 9.588873 44 H 5.769257 4.883562 7.970893 6.332161 5.513936 45 H 9.243938 9.555117 2.738254 10.607656 10.889870 46 H 7.337922 6.623322 2.669537 8.598796 7.985562 47 H 11.244580 11.186989 4.651642 12.609330 12.561417 48 H 9.757923 8.831112 4.627893 10.992501 10.162661 21 22 23 24 25 21 C 0.000000 22 C 6.878564 0.000000 23 C 5.059426 8.842046 0.000000 24 C 7.796832 2.536422 9.799525 0.000000 25 C 2.090657 7.685047 5.603407 7.941574 0.000000 26 C 8.857948 3.024203 11.097960 1.399388 9.079849 27 C 7.926472 3.767813 9.757192 1.398642 7.712018 28 C 9.884247 4.405457 12.201770 2.419770 9.892963 29 C 9.056035 4.948766 10.991073 2.419814 8.649425 30 C 9.976870 5.208549 12.156861 2.794631 9.699917 31 C 11.201761 6.618678 13.431971 4.228410 10.773485 32 H 4.947229 4.215792 4.824627 5.691174 6.037787 33 H 3.195659 3.839054 6.118456 4.637741 3.873899 34 H 2.645963 4.605458 5.097898 6.031634 4.138472 35 H 6.406649 4.861303 5.736622 4.900061 6.528371 36 H 6.159582 5.777534 4.329362 6.398923 6.583056 37 H 7.008461 4.625881 5.935979 5.362744 7.594565 38 H 3.697152 5.684940 5.120536 5.623563 3.160194 39 H 4.698354 7.295135 3.367642 7.440023 4.283001 40 H 5.025341 8.494574 2.159903 9.968121 6.297059 41 H 5.777257 9.439748 2.140102 9.853663 5.528271 42 H 1.080585 6.936293 5.163090 8.177365 3.149565 43 H 7.617126 1.079287 9.813006 2.940815 8.493903 44 H 3.135118 8.509972 6.189964 8.513125 1.080679 45 H 9.031630 2.727609 11.339830 2.159959 9.481474 46 H 7.302425 4.030908 8.852371 2.142500 6.975374 47 H 10.748488 5.065558 13.191727 3.402125 10.819497 48 H 9.362660 5.889202 11.143613 3.402376 8.723687 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717086 3.717931 2.452587 2.452732 1.433780 32 H 6.806699 6.141404 8.073280 7.518853 8.387845 33 H 5.731734 4.917672 6.823736 6.153605 7.008329 34 H 7.067666 6.470560 8.280199 7.775388 8.595843 35 H 6.224313 4.701931 7.166627 5.886404 7.024685 36 H 7.680956 6.375530 8.741122 7.614137 8.715065 37 H 6.504526 5.571551 7.605674 6.821190 7.746786 38 H 6.955604 5.255189 7.803157 6.327510 7.532615 39 H 8.826258 7.037827 9.711306 8.112436 9.396704 40 H 11.132473 10.224399 12.368119 11.554384 12.564775 41 H 11.230633 9.507918 12.165849 10.588800 11.876862 42 H 9.167868 8.470910 10.274630 9.656095 10.499812 43 H 2.913644 4.308266 4.247042 5.307087 5.284614 44 H 9.651595 8.133122 10.353561 8.948823 10.033924 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265168 0.000000 34 H 9.959632 2.608909 1.777350 0.000000 35 H 8.271468 3.056879 4.254521 4.738789 0.000000 36 H 9.999292 2.498744 4.718843 4.533602 1.773681 37 H 9.061952 2.475385 4.855799 4.874974 1.772258 38 H 8.700273 4.038326 2.603667 3.470058 3.477676 39 H 10.548658 4.311492 4.531879 4.585640 3.549694 40 H 13.927018 4.477938 6.132912 4.635492 6.447297 41 H 13.026660 5.789060 6.596794 6.113127 5.568041 42 H 11.771198 4.910182 3.575956 2.545156 6.840911 43 H 6.623875 5.149571 4.681475 5.390025 5.915660 44 H 11.009851 6.969153 4.770593 5.190581 7.126343 45 H 4.580013 6.836101 5.939842 7.091015 6.682311 46 H 4.595034 5.574939 4.423465 5.960595 3.854173 47 H 2.673219 8.949869 7.714341 9.121487 8.182278 48 H 2.673266 8.047476 6.637854 8.294759 6.107453 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980919 4.814114 0.000000 39 H 3.163262 4.707231 2.416134 0.000000 40 H 4.955247 6.143333 6.051616 4.946092 0.000000 41 H 4.522489 6.287181 4.770817 2.497652 4.292755 42 H 6.428798 7.184717 4.526901 5.369529 4.672778 43 H 6.811779 5.584847 6.680569 8.355615 9.334163 44 H 7.266028 8.341990 3.683774 4.666417 7.111655 45 H 7.984755 6.706480 7.484862 9.329378 11.167891 46 H 5.552075 4.969849 4.337207 6.019886 9.470268 47 H 9.723162 8.514031 8.835216 10.768345 13.269613 48 H 7.863704 7.240151 6.406117 8.085274 11.896578 41 42 43 44 45 41 H 0.000000 42 H 6.244368 0.000000 43 H 10.484354 7.601722 0.000000 44 H 5.792650 4.165204 9.321238 0.000000 45 H 11.664991 9.217989 2.253660 10.135809 0.000000 46 H 8.490722 7.914153 4.778588 7.370248 4.288528 47 H 13.215804 11.090393 4.696737 11.287864 2.452411 48 H 10.533812 10.054269 6.327499 8.902410 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988530105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3132 1893. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000002910 -0.000002364 2 9 0.000000412 -0.000002081 -0.000000500 3 9 -0.000000109 0.000001316 0.000000444 4 8 -0.000000231 0.000001343 0.000000423 5 7 -0.000000280 -0.000001072 0.000003253 6 7 0.000000418 -0.000000244 -0.000001417 7 7 0.000000398 0.000000559 0.000002990 8 7 0.000000259 -0.000001368 0.000005061 9 7 -0.000000322 0.000002208 -0.000000748 10 6 0.000000120 0.000000252 0.000000165 11 6 0.000000132 -0.000000467 -0.000001328 12 6 0.000000169 -0.000001132 0.000001232 13 6 -0.000000177 0.000000486 -0.000000175 14 6 -0.000000041 0.000000791 -0.000002902 15 6 0.000000221 -0.000001020 -0.000001135 16 6 -0.000000223 -0.000000904 0.000000434 17 6 -0.000000479 0.000001906 0.000000468 18 6 -0.000000327 -0.000001209 -0.000001901 19 6 0.000000457 -0.000000417 0.000000262 20 6 -0.000000548 0.000002136 0.000000766 21 6 0.000000062 -0.000001572 0.000004049 22 6 0.000000781 -0.000002628 -0.000001597 23 6 -0.000000345 0.000001109 -0.000000190 24 6 0.000000364 -0.000000393 -0.000001317 25 6 -0.000000643 0.000000431 0.000005341 26 6 0.000000582 -0.000001250 -0.000001650 27 6 -0.000000201 0.000001233 -0.000001312 28 6 0.000000025 -0.000000707 -0.000001286 29 6 -0.000000224 0.000001713 -0.000000477 30 6 -0.000000090 0.000001035 -0.000001419 31 6 -0.000000609 0.000001511 -0.000000464 32 1 0.000000357 -0.000001192 -0.000001867 33 1 0.000000213 -0.000001307 0.000001365 34 1 0.000000337 -0.000002388 0.000000956 35 1 -0.000000318 0.000001969 -0.000002233 36 1 -0.000000147 0.000001505 -0.000002564 37 1 -0.000000082 0.000000709 -0.000003756 38 1 -0.000000264 0.000001584 0.000001766 39 1 -0.000000456 0.000002735 0.000000885 40 1 0.000000210 -0.000001385 -0.000000260 41 1 -0.000000713 0.000003315 0.000000853 42 1 0.000000382 -0.000002686 0.000003425 43 1 0.000000819 -0.000003558 -0.000002194 44 1 -0.000000330 0.000001107 0.000005768 45 1 0.000000501 -0.000002441 -0.000002182 46 1 -0.000000263 0.000001681 -0.000000566 47 1 0.000000324 -0.000001233 -0.000001783 48 1 -0.000000575 0.000002929 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001601 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 0.000000102 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.14D-11 DEPred=-4.56D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.89738559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63271 0.36729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74480 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 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-0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 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Maximum Force 0.000001 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=-1.544956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742084 2.564954 2 9 0 -3.544091 -1.096324 1.742063 3 9 0 -7.012067 -1.095456 -1.396302 4 8 0 -0.865235 0.259272 -1.277710 5 7 0 -2.115872 2.041380 0.698017 6 7 0 1.541444 -1.027593 0.241451 7 7 0 -1.825213 2.732965 -0.428547 8 7 0 -3.466569 3.760632 0.715370 9 7 0 8.631469 0.989062 -1.646310 10 6 0 -1.554565 -0.222010 -0.147396 11 6 0 -0.891108 -1.573626 0.259080 12 6 0 -1.418865 0.803647 1.001176 13 6 0 -3.034125 -0.459186 -0.479893 14 6 0 -0.807394 -2.533716 -0.931455 15 6 0 0.474803 -1.398867 0.874053 16 6 0 -3.958745 -0.882452 0.470405 17 6 0 -3.520402 -0.262410 -1.771217 18 6 0 2.647327 -0.984037 1.066486 19 6 0 -5.295154 -1.103966 0.198066 20 6 0 -4.854921 -0.471502 -2.097405 21 6 0 -3.096824 2.668745 1.361340 22 6 0 2.403778 -1.338309 2.362188 23 6 0 -5.719130 -0.888641 -1.101625 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662899 3.751180 -0.373852 26 6 0 5.124081 -0.627865 1.248173 27 6 0 4.002230 -0.102827 -0.818211 28 6 0 6.330481 -0.227828 0.702101 29 6 0 5.204175 0.298849 -1.375159 30 6 0 6.375559 0.238889 -0.615457 31 6 0 7.623712 0.653817 -1.186135 32 1 0 -1.536248 -2.013698 1.023176 33 1 0 -0.361592 1.030400 1.145499 34 1 0 -1.833005 0.414634 1.929557 35 1 0 -0.149580 -2.126531 -1.698759 36 1 0 -1.795149 -2.698585 -1.365888 37 1 0 -0.410386 -3.497909 -0.606880 38 1 0 -1.056864 1.213266 -1.356945 39 1 0 -2.821398 0.056176 -2.533926 40 1 0 -5.975927 -1.431734 0.973053 41 1 0 -5.224425 -0.316782 -3.103694 42 1 0 -3.499194 2.303507 2.295345 43 1 0 3.089951 -1.379092 3.194272 44 1 0 -2.689082 4.508827 -1.144017 45 1 0 5.108137 -0.995780 2.267447 46 1 0 3.089278 -0.059060 -1.398372 47 1 0 7.239643 -0.277968 1.289822 48 1 0 5.240093 0.660222 -2.396369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417720 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623206 4.258278 6.295466 0.000000 5 N 5.099201 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709155 3.123455 4.796145 7 N 5.967292 4.725414 6.518957 2.786000 1.353484 8 N 7.173806 4.964890 6.372700 4.795710 2.186438 9 N 9.345743 12.809144 15.783787 9.531834 11.050275 10 C 3.869018 2.879704 5.666303 1.408693 2.480469 11 C 2.834100 3.076585 6.358857 2.392051 3.842002 12 C 3.690729 2.945402 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912644 14 C 3.907790 4.086968 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829418 3.029061 4.310208 16 C 5.222988 1.354544 3.585072 3.732191 3.463638 17 C 6.261878 3.610971 3.609189 2.750566 3.657496 18 C 2.535245 6.229179 9.969033 4.402177 5.654819 19 C 6.521436 2.334567 2.343047 4.864207 4.500110 20 C 7.398969 4.104898 2.352476 4.138058 4.650952 21 C 5.973844 3.810609 6.091217 4.213091 1.340094 22 C 1.716314 5.985003 10.141171 5.146607 5.883791 23 C 7.483047 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608312 11.130766 5.192952 6.600618 25 C 7.102591 5.362079 6.591702 4.030134 2.090827 26 C 4.703768 8.694860 12.429721 6.560411 7.735920 27 C 4.972218 8.030505 11.074034 4.902497 6.657909 28 C 6.076777 9.967095 13.534387 7.478987 8.745867 29 C 6.288669 9.391259 12.295572 6.070322 7.804971 30 C 6.760816 10.283004 13.476599 7.271045 8.779441 31 C 8.190626 11.677207 14.741443 8.498604 10.016729 32 H 2.769235 2.321596 6.056536 3.303138 4.109179 33 H 3.306468 3.873906 7.430265 2.592342 2.073601 34 H 3.422978 2.290407 6.337538 3.353696 2.059856 35 H 4.374095 4.941993 6.946101 2.526163 5.194451 36 H 4.778498 3.909655 5.457763 3.101843 5.179753 37 H 3.805958 4.594045 7.069452 3.843606 5.940974 38 H 5.231916 4.596123 6.387189 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858012 40 H 6.916771 2.572489 2.607779 5.834775 5.199826 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871814 3.444850 6.125478 4.887060 2.129260 43 H 2.452043 6.797013 11.099756 6.190828 6.710552 44 H 8.040144 6.362249 7.082361 4.626339 3.132084 45 H 4.433534 8.668748 12.662240 7.058645 7.992106 46 H 4.901233 7.412141 10.154372 3.969139 5.991684 47 H 6.775762 10.824193 14.525659 8.518796 9.656876 48 H 7.110883 9.867825 12.417647 6.219903 8.098953 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670818 12.634147 0.000000 10 C 3.222644 2.980633 4.501285 10.366713 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562871 2.435466 3.608121 10.394844 1.545835 13 C 4.666824 3.413786 4.407100 11.812876 1.534895 14 C 3.026740 5.387653 7.028660 10.100155 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506865 4.293171 4.675520 12.903354 2.568647 17 C 5.500784 3.694414 4.729787 12.216782 2.550087 18 C 1.380420 6.004569 7.746928 6.860200 4.439605 19 C 6.837161 5.211062 5.222609 14.203285 3.858651 20 C 6.833225 4.715169 5.267845 13.572746 3.841500 21 C 6.035776 2.196546 1.321441 12.223754 3.607120 22 C 2.310345 6.499834 7.948093 7.763301 4.817947 23 C 7.385058 5.360191 5.476426 14.483168 4.324182 24 C 2.458987 6.711191 8.584834 5.385874 5.546773 25 C 6.394667 1.319648 1.353654 11.696632 4.131092 26 C 3.742801 7.899320 9.661369 4.826413 6.834957 27 C 2.834351 6.492508 8.547581 4.827817 5.598408 28 C 4.877161 8.749858 10.577815 3.505768 7.930676 29 C 4.217639 7.498887 9.567448 3.506602 6.889069 30 C 5.070201 8.573682 10.537612 2.591244 7.957285 31 C 6.469863 9.704586 11.673146 1.157465 9.278299 32 H 3.325008 4.972103 6.096210 10.932757 2.140261 33 H 2.945197 2.741995 4.156929 9.416531 2.159467 34 H 4.039384 3.306868 3.916438 11.073483 2.190109 35 H 2.798507 5.294893 7.175592 9.317537 2.829825 36 H 4.063077 5.511919 6.989046 11.063080 2.770564 37 H 3.260638 6.391974 7.985927 10.147338 3.500255 38 H 3.785172 1.939527 4.073111 9.695247 1.941837 39 H 5.283149 3.548268 4.969624 11.525030 2.716206 40 H 7.563691 6.044636 5.772690 15.036533 4.718821 41 H 7.581044 5.292638 5.856673 13.993392 4.713444 42 H 6.381437 3.225869 2.149558 12.822535 4.015819 43 H 3.352698 7.361567 8.691932 7.729671 5.837561 44 H 7.104140 2.100440 2.149791 11.865745 4.966004 45 H 4.102069 8.321254 9.927637 5.627696 7.128940 46 H 2.454153 5.734822 7.876362 5.645876 4.812148 47 H 5.842131 9.705160 11.457017 3.487609 8.911050 48 H 4.846321 7.621492 9.751996 3.488862 7.211352 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481737 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442296 5.911485 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816900 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906921 2.534532 3.630154 6.128948 5.435020 22 C 3.915956 4.588347 6.198473 4.752758 2.437038 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943723 5.557892 7.046800 5.336507 3.586238 25 C 5.647425 3.482280 4.228030 6.576757 6.158363 26 C 6.168895 6.702266 8.340922 6.600412 4.727599 27 C 5.221932 5.789658 7.053492 5.390226 4.121435 28 C 7.359265 7.823410 9.441741 7.676906 5.974099 29 C 6.582506 7.054534 8.321401 6.660275 5.505284 30 C 7.540191 7.980320 9.436516 7.705973 6.302365 31 C 8.919210 9.304567 10.739043 9.017138 7.717823 32 H 1.092570 2.819875 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149145 2.583521 34 H 2.762397 1.088455 2.830494 4.234387 3.119111 35 H 2.165342 4.181708 3.547714 1.089622 2.745672 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734205 3.779306 3.761196 39 H 3.766053 3.875920 2.128357 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617405 6.451573 41 H 5.627215 5.708556 3.420823 5.398480 7.033817 42 H 5.097121 2.872668 3.943438 6.407554 5.614294 43 H 4.949952 5.468404 7.200695 5.791725 3.496113 44 H 6.495970 4.465832 5.024069 7.292691 6.998830 45 H 6.352825 6.887897 8.610008 6.898676 4.855080 46 H 4.569960 5.179328 6.204818 4.639611 3.714092 47 H 8.297606 8.730576 10.426650 8.647385 6.869668 48 H 7.045078 7.477005 8.566717 6.994235 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827458 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761340 4.310917 6.813591 4.518762 4.991490 22 C 6.653446 7.303322 1.365162 8.000743 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908482 7.807561 1.474510 9.259002 9.174063 25 C 4.884930 4.335533 7.259156 5.552323 5.060300 26 C 9.119620 9.163916 2.508820 10.482835 10.526054 27 C 8.102190 7.584437 2.482817 9.406192 8.956639 28 C 10.312632 10.156692 3.777598 11.669492 11.532988 29 C 9.421289 8.751578 3.760971 10.708820 10.114370 30 C 10.451524 9.975828 4.268981 11.775849 11.350088 31 C 11.800744 11.197012 5.702743 13.111175 12.562366 32 H 2.730159 3.848703 4.308639 3.954465 4.809364 33 H 4.129682 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123278 4.772268 4.158206 5.112106 35 H 4.556616 3.852615 4.095676 5.578576 5.003825 36 H 3.369193 3.012597 5.347122 4.151963 3.854506 37 H 4.537842 4.636415 4.297594 5.499078 5.579847 38 H 4.018975 2.901424 4.941881 5.074516 4.220422 39 H 3.346728 1.082510 6.629628 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700261 4.808462 7.077977 4.385764 5.369816 43 H 7.572993 8.342651 2.208949 8.908587 9.588876 44 H 5.769255 4.883562 7.970892 6.332159 5.513936 45 H 9.243947 9.555120 2.738253 10.607662 10.889872 46 H 7.337911 6.623310 2.669538 8.598786 7.985552 47 H 11.244587 11.186991 4.651642 12.609335 12.561418 48 H 9.757913 8.831101 4.627893 10.992492 10.162651 21 22 23 24 25 21 C 0.000000 22 C 6.878575 0.000000 23 C 5.059415 8.842049 0.000000 24 C 7.796837 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603404 7.941573 0.000000 26 C 8.857975 3.024204 11.097962 1.399388 9.079871 27 C 7.926451 3.767812 9.757186 1.398642 7.711989 28 C 9.884270 4.405457 12.201771 2.419770 9.892980 29 C 9.056016 4.948765 10.991067 2.419813 8.649397 30 C 9.976872 5.208548 12.156858 2.794630 9.699912 31 C 11.201761 6.618676 13.431967 4.228410 10.773478 32 H 4.947224 4.215792 4.824628 5.691174 6.037785 33 H 3.195662 3.839060 6.118456 4.637743 3.873898 34 H 2.645964 4.605465 5.097896 6.031636 4.138473 35 H 6.406647 4.861299 5.736622 4.900058 6.528372 36 H 6.159575 5.777533 4.329361 6.398921 6.583054 37 H 7.008456 4.625879 5.935977 5.362747 7.594565 38 H 3.697151 5.684939 5.120539 5.623557 3.160194 39 H 4.698348 7.295134 3.367642 7.440019 4.283001 40 H 5.025329 8.494579 2.159903 9.968122 6.297055 41 H 5.777248 9.439749 2.140102 9.853661 5.528270 42 H 1.080585 6.936308 5.163073 8.177374 3.149565 43 H 7.617139 1.079287 9.813010 2.940814 8.493909 44 H 3.135119 8.509975 6.189963 8.513122 1.080679 45 H 9.031675 2.727610 11.339833 2.159959 9.481513 46 H 7.302382 4.030906 8.852362 2.142500 6.975321 47 H 10.748524 5.065558 13.191729 3.402125 10.819528 48 H 9.362624 5.889200 11.143604 3.402376 8.723639 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518855 8.387845 33 H 5.731753 4.917653 6.823751 6.153588 7.008328 34 H 7.067682 6.470546 8.280212 7.775375 8.595843 35 H 6.224299 4.701944 7.166616 5.886415 7.024685 36 H 7.680946 6.375540 8.741114 7.614147 8.715066 37 H 6.504513 5.571573 7.605665 6.821211 7.746792 38 H 6.955608 5.255166 7.803159 6.327488 7.532605 39 H 8.826257 7.037817 9.711304 8.112426 9.396698 40 H 11.132478 10.224394 12.368123 11.554380 12.564774 41 H 11.230632 9.507912 12.165847 10.588793 11.876857 42 H 9.167899 8.470894 10.274657 9.656081 10.499818 43 H 2.913645 4.308263 4.247041 5.307084 5.284612 44 H 9.651615 8.133090 10.353577 8.948790 10.033916 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327269 3.265167 0.000000 34 H 9.959631 2.608905 1.777350 0.000000 35 H 8.271468 3.056879 4.254524 4.738788 0.000000 36 H 9.999292 2.498745 4.718844 4.533599 1.773681 37 H 9.061959 2.475385 4.855801 4.874971 1.772258 38 H 8.700262 4.038326 2.603665 3.470057 3.477679 39 H 10.548651 4.311491 4.531879 4.585639 3.549694 40 H 13.927016 4.477940 6.132911 4.635490 6.447297 41 H 13.026655 5.789061 6.596795 6.113126 5.568042 42 H 11.771203 4.910176 3.575960 2.545158 6.840908 43 H 6.623872 5.149572 4.681482 5.390033 5.915656 44 H 11.009840 6.969152 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939874 7.091043 6.682288 46 H 4.595034 5.574943 4.423427 5.960567 3.854201 47 H 2.673218 8.949866 7.714365 9.121507 8.182262 48 H 2.673265 8.047480 6.637826 8.294738 6.107473 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814116 0.000000 39 H 3.163259 4.707229 2.416138 0.000000 40 H 4.955246 6.143330 6.051619 4.946092 0.000000 41 H 4.522488 6.287179 4.770823 2.497653 4.292754 42 H 6.428789 7.184711 4.526899 5.369521 4.672760 43 H 6.811778 5.584845 6.680567 8.355614 9.334169 44 H 7.266026 8.341990 3.683774 4.666418 7.111652 45 H 7.984736 6.706452 7.484874 9.329379 11.167899 46 H 5.552096 4.969889 4.337168 6.019871 9.470260 47 H 9.723149 8.514014 8.835224 10.768344 13.269619 48 H 7.863721 7.240183 6.406086 8.085261 11.896570 41 42 43 44 45 41 H 0.000000 42 H 6.244355 0.000000 43 H 10.484357 7.601739 0.000000 44 H 5.792651 4.165204 9.321242 0.000000 45 H 11.664992 9.218038 2.253665 10.135847 0.000000 46 H 8.490713 7.914116 4.778585 7.370191 4.288528 47 H 13.215804 11.090433 4.696738 11.287893 2.452412 48 H 10.533802 10.054238 6.327495 8.902357 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990506921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 500. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000554 -0.000002982 -0.000002117 2 9 0.000000405 -0.000002124 -0.000000435 3 9 -0.000000188 0.000001313 0.000000401 4 8 -0.000000274 0.000001368 0.000000510 5 7 0.000000053 -0.000001043 0.000002954 6 7 0.000000405 -0.000000234 -0.000001373 7 7 -0.000000023 0.000000496 0.000003372 8 7 0.000000128 -0.000001049 0.000005046 9 7 -0.000000397 0.000002182 -0.000000660 10 6 0.000000053 0.000000177 0.000000177 11 6 0.000000075 -0.000000405 -0.000001473 12 6 0.000000176 -0.000001173 0.000001301 13 6 -0.000000115 0.000000438 0.000000063 14 6 -0.000000075 0.000000908 -0.000002746 15 6 0.000000226 -0.000000973 -0.000001405 16 6 -0.000000026 -0.000000807 0.000000187 17 6 -0.000000441 0.000001890 0.000000488 18 6 -0.000000023 -0.000001184 -0.000001765 19 6 0.000000243 -0.000000436 0.000000096 20 6 -0.000000471 0.000002170 0.000000678 21 6 0.000000089 -0.000001589 0.000003904 22 6 0.000000681 -0.000002566 -0.000001891 23 6 -0.000000266 0.000001056 0.000000095 24 6 0.000000170 -0.000000432 -0.000001373 25 6 -0.000000381 0.000000278 0.000005190 26 6 0.000000344 -0.000001258 -0.000001711 27 6 -0.000000216 0.000001096 -0.000000977 28 6 0.000000115 -0.000000665 -0.000001309 29 6 -0.000000396 0.000001722 -0.000000656 30 6 -0.000000145 0.000000957 -0.000001156 31 6 -0.000000229 0.000001639 -0.000000750 32 1 0.000000311 -0.000001238 -0.000001853 33 1 0.000000217 -0.000001332 0.000001363 34 1 0.000000369 -0.000002345 0.000000977 35 1 -0.000000292 0.000001945 -0.000002272 36 1 -0.000000180 0.000001486 -0.000002582 37 1 -0.000000029 0.000000673 -0.000003783 38 1 -0.000000309 0.000001545 0.000001737 39 1 -0.000000506 0.000002759 0.000000822 40 1 0.000000241 -0.000001374 -0.000000254 41 1 -0.000000678 0.000003323 0.000000869 42 1 0.000000378 -0.000002768 0.000003521 43 1 0.000000757 -0.000003558 -0.000002172 44 1 -0.000000383 0.000001146 0.000005819 45 1 0.000000524 -0.000002407 -0.000002155 46 1 -0.000000254 0.000001669 -0.000000606 47 1 0.000000320 -0.000001203 -0.000001777 48 1 -0.000000537 0.000002910 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001591 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 0.000000045 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.91D-11 DEPred=-1.54D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.25564849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74480 -0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 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0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12923 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.455435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748004 -1.742086 2.564951 2 9 0 -3.544091 -1.096329 1.742061 3 9 0 -7.012067 -1.095455 -1.396303 4 8 0 -0.865236 0.259275 -1.277709 5 7 0 -2.115872 2.041380 0.698022 6 7 0 1.541444 -1.027594 0.241448 7 7 0 -1.825215 2.732966 -0.428542 8 7 0 -3.466568 3.760633 0.715379 9 7 0 8.631471 0.989057 -1.646311 10 6 0 -1.554566 -0.222009 -0.147397 11 6 0 -0.891108 -1.573626 0.259077 12 6 0 -1.418865 0.803646 1.001177 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807394 -2.533713 -0.931461 15 6 0 0.474803 -1.398868 0.874050 16 6 0 -3.958745 -0.882455 0.470404 17 6 0 -3.520403 -0.262406 -1.771217 18 6 0 2.647327 -0.984037 1.066485 19 6 0 -5.295154 -1.103968 0.198064 20 6 0 -4.854922 -0.471498 -2.097405 21 6 0 -3.096823 2.668744 1.361347 22 6 0 2.403777 -1.338309 2.362186 23 6 0 -5.719131 -0.888640 -1.101625 24 6 0 3.943463 -0.568812 0.499211 25 6 0 -2.662900 3.751181 -0.373844 26 6 0 5.124077 -0.627845 1.248180 27 6 0 4.002235 -0.102848 -0.818219 28 6 0 6.330478 -0.227809 0.702108 29 6 0 5.204180 0.298826 -1.375167 30 6 0 6.375561 0.238886 -0.615457 31 6 0 7.623714 0.653813 -1.186136 32 1 0 -1.536247 -2.013700 1.023171 33 1 0 -0.361593 1.030398 1.145502 34 1 0 -1.833006 0.414630 1.929558 35 1 0 -0.149579 -2.126526 -1.698764 36 1 0 -1.795148 -2.698581 -1.365894 37 1 0 -0.410385 -3.497907 -0.606888 38 1 0 -1.056866 1.213270 -1.356942 39 1 0 -2.821400 0.056182 -2.533925 40 1 0 -5.975926 -1.431738 0.973051 41 1 0 -5.224427 -0.316776 -3.103694 42 1 0 -3.499192 2.303505 2.295352 43 1 0 3.089949 -1.379094 3.194271 44 1 0 -2.689083 4.508830 -1.144007 45 1 0 5.108130 -0.995742 2.267460 46 1 0 3.089285 -0.059097 -1.398386 47 1 0 7.239637 -0.277932 1.289835 48 1 0 5.240101 0.660182 -2.396383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623206 4.258279 6.295466 0.000000 5 N 5.099198 3.602088 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709156 3.123457 4.796147 7 N 5.967290 4.725415 6.518957 2.785999 1.353484 8 N 7.173803 4.964893 6.372704 4.795710 2.186438 9 N 9.345743 12.809146 15.783789 9.531837 11.050280 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842003 12 C 3.690726 2.945402 6.374826 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912644 14 C 3.907791 4.086967 6.386129 2.814963 5.029792 15 C 1.746878 4.122679 7.829418 3.029061 4.310208 16 C 5.222986 1.354544 3.585072 3.732191 3.463639 17 C 6.261878 3.610971 3.609189 2.750566 3.657496 18 C 2.535245 6.229179 9.969034 4.402178 5.654819 19 C 6.521434 2.334567 2.343047 4.864207 4.500111 20 C 7.398968 4.104898 2.352476 4.138058 4.650952 21 C 5.973841 3.810612 6.091220 4.213091 1.340094 22 C 1.716314 5.985002 10.141170 5.146607 5.883789 23 C 7.483046 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608312 11.130767 5.192953 6.600619 25 C 7.102589 5.362080 6.591704 4.030133 2.090827 26 C 4.703768 8.694857 12.429720 6.560410 7.735910 27 C 4.972219 8.030509 11.074037 4.902504 6.657923 28 C 6.076777 9.967093 13.534387 7.478986 8.745860 29 C 6.288669 9.391263 12.295575 6.070328 7.804984 30 C 6.760816 10.283005 13.476601 7.271048 8.779445 31 C 8.190627 11.677209 14.741445 8.498607 10.016733 32 H 2.769235 2.321596 6.056536 3.303138 4.109179 33 H 3.306465 3.873906 7.430265 2.592343 2.073601 34 H 3.422976 2.290407 6.337537 3.353696 2.059856 35 H 4.374096 4.941993 6.946102 2.526163 5.194451 36 H 4.778499 3.909655 5.457764 3.101843 5.179753 37 H 3.805960 4.594045 7.069453 3.843606 5.940974 38 H 5.231915 4.596124 6.387189 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916770 2.572489 2.607779 5.834775 5.199827 41 H 8.356732 5.187732 2.591753 4.761155 5.447664 42 H 5.871811 3.444854 6.125482 4.887061 2.129260 43 H 2.452042 6.797011 11.099755 6.190828 6.710550 44 H 8.040142 6.362250 7.082362 4.626338 3.132084 45 H 4.433534 8.668742 12.662239 7.058640 7.992087 46 H 4.901233 7.412148 10.154377 3.969152 5.991710 47 H 6.775762 10.824189 14.525658 8.518793 9.656863 48 H 7.110884 9.867831 12.417651 6.219912 8.098975 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670824 12.634151 0.000000 10 C 3.222646 2.980633 4.501286 10.366715 0.000000 11 C 2.493145 4.460057 5.941003 10.043773 1.559572 12 C 3.562872 2.435466 3.608121 10.394847 1.545835 13 C 4.666825 3.413785 4.407102 11.812878 1.534895 14 C 3.026739 5.387652 7.028661 10.100153 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293172 4.675523 12.903356 2.568647 17 C 5.500785 3.694414 4.729789 12.216784 2.550087 18 C 1.380420 6.004569 7.746927 6.860200 4.439605 19 C 6.837162 5.211062 5.222612 14.203287 3.858651 20 C 6.833226 4.715169 5.267847 13.572749 3.841500 21 C 6.035777 2.196546 1.321441 12.223758 3.607121 22 C 2.310344 6.499832 7.948090 7.763302 4.817946 23 C 7.385059 5.360191 5.476429 14.483170 4.324182 24 C 2.458987 6.711193 8.584834 5.385874 5.546774 25 C 6.394669 1.319648 1.353654 11.696637 4.131093 26 C 3.742802 7.899311 9.661356 4.826413 6.834955 27 C 2.834350 6.492524 8.547598 4.827817 5.598414 28 C 4.877161 8.749850 10.577804 3.505768 7.930675 29 C 4.217638 7.498903 9.567464 3.506603 6.889074 30 C 5.070201 8.573686 10.537615 2.591245 7.957287 31 C 6.469863 9.704591 11.673150 1.157465 9.278301 32 H 3.325008 4.972103 6.096211 10.932757 2.140262 33 H 2.945198 2.741996 4.156929 9.416535 2.159467 34 H 4.039386 3.306868 3.916438 11.073486 2.190109 35 H 2.798506 5.294892 7.175593 9.317535 2.829825 36 H 4.063077 5.511918 6.989048 11.063078 2.770564 37 H 3.260638 6.391974 7.985928 10.147335 3.500255 38 H 3.785174 1.939526 4.073111 9.695251 1.941837 39 H 5.283150 3.548266 4.969625 11.525033 2.716206 40 H 7.563692 6.044636 5.772694 15.036535 4.718821 41 H 7.581045 5.292637 5.856676 13.993394 4.713444 42 H 6.381438 3.225869 2.149558 12.822538 4.015820 43 H 3.352697 7.361566 8.691928 7.729672 5.837560 44 H 7.104142 2.100440 2.149790 11.865751 4.966004 45 H 4.102071 8.321236 9.927613 5.627696 7.128935 46 H 2.454151 5.734852 7.876392 5.645876 4.812158 47 H 5.842132 9.705146 11.456999 3.487609 8.911047 48 H 4.846319 7.621518 9.752023 3.488862 7.211360 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823990 4.481737 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676962 4.442296 5.911485 4.281165 2.220129 19 C 4.429438 4.394268 2.446961 4.843551 5.816900 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906922 2.534533 3.630157 6.128949 5.435020 22 C 3.915956 4.588345 6.198472 4.752759 2.437038 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943723 5.557893 7.046801 5.336506 3.586237 25 C 5.647425 3.482280 4.228031 6.576758 6.158362 26 C 6.168896 6.702259 8.340920 6.600417 4.727599 27 C 5.221931 5.789669 7.053496 5.390219 4.121434 28 C 7.359266 7.823405 9.441740 7.676910 5.974099 29 C 6.582505 7.054544 8.321405 6.660268 5.505284 30 C 7.540191 7.980322 9.436518 7.705972 6.302365 31 C 8.919211 9.304570 10.739045 9.017137 7.717823 32 H 1.092570 2.819876 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149145 2.583521 34 H 2.762398 1.088455 2.830494 4.234387 3.119111 35 H 2.165342 4.181708 3.547714 1.089622 2.745672 36 H 2.173325 4.243844 2.708313 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734205 3.779306 3.761197 39 H 3.766053 3.875920 2.128357 3.651256 4.959478 40 H 5.136659 5.075878 3.422148 5.617405 6.451573 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097123 2.872668 3.943441 6.407556 5.614294 43 H 4.949952 5.468402 7.200695 5.791726 3.496113 44 H 6.495970 4.465832 5.024070 7.292691 6.998830 45 H 6.352827 6.887884 8.610004 6.898686 4.855082 46 H 4.569958 5.179349 6.204825 4.639596 3.714091 47 H 8.297608 8.730567 10.426647 8.647393 6.869668 48 H 7.045076 7.477021 8.566723 6.994224 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827459 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761343 4.310919 6.813590 4.518765 4.991492 22 C 6.653445 7.303321 1.365162 8.000742 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807562 1.474510 9.259002 9.174065 25 C 4.884931 4.335533 7.259156 5.552325 5.060301 26 C 9.119618 9.163915 2.508820 10.482834 10.526053 27 C 8.102194 7.584441 2.482817 9.406195 8.956643 28 C 10.312631 10.156692 3.777598 11.669491 11.532988 29 C 9.421293 8.751583 3.760971 10.708824 10.114374 30 C 10.451525 9.975830 4.268981 11.775850 11.350090 31 C 11.800746 11.197014 5.702743 13.111176 12.562368 32 H 2.730158 3.848703 4.308639 3.954465 4.809364 33 H 4.129682 4.489619 3.621849 5.458313 5.741267 34 H 2.886230 4.123278 4.772268 4.158206 5.112106 35 H 4.556616 3.852615 4.095677 5.578577 5.003826 36 H 3.369193 3.012597 5.347122 4.151963 3.854507 37 H 4.537842 4.636415 4.297595 5.499078 5.579847 38 H 4.018975 2.901424 4.941882 5.074516 4.220421 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933092 3.395037 1.083093 42 H 3.700265 4.808464 7.077976 4.385768 5.369819 43 H 7.572991 8.342651 2.208949 8.908586 9.588875 44 H 5.769256 4.883562 7.970892 6.332161 5.513936 45 H 9.243943 9.555118 2.738253 10.607659 10.889871 46 H 7.337917 6.623316 2.669537 8.598792 7.985557 47 H 11.244584 11.186990 4.651642 12.609332 12.561417 48 H 9.757919 8.831107 4.627893 10.992497 10.162656 21 22 23 24 25 21 C 0.000000 22 C 6.878572 0.000000 23 C 5.059418 8.842048 0.000000 24 C 7.796838 2.536422 9.799525 0.000000 25 C 2.090657 7.685050 5.603405 7.941574 0.000000 26 C 8.857963 3.024203 11.097961 1.399388 9.079859 27 C 7.926466 3.767812 9.757189 1.398642 7.712006 28 C 9.884261 4.405456 12.201771 2.419770 9.892971 29 C 9.056030 4.948766 10.991070 2.419813 8.649414 30 C 9.976874 5.208548 12.156859 2.794630 9.699916 31 C 11.201765 6.618677 13.431969 4.228410 10.773483 32 H 4.947225 4.215792 4.824628 5.691174 6.037785 33 H 3.195661 3.839058 6.118456 4.637744 3.873898 34 H 2.645964 4.605463 5.097896 6.031637 4.138473 35 H 6.406648 4.861300 5.736622 4.900058 6.528372 36 H 6.159577 5.777534 4.329361 6.398921 6.583054 37 H 7.008458 4.625880 5.935977 5.362746 7.594565 38 H 3.697151 5.684938 5.120539 5.623559 3.160193 39 H 4.698349 7.295134 3.367642 7.440020 4.283001 40 H 5.025332 8.494578 2.159903 9.968122 6.297057 41 H 5.777250 9.439749 2.140102 9.853662 5.528271 42 H 1.080585 6.936304 5.163077 8.177374 3.149565 43 H 7.617136 1.079287 9.813009 2.940814 8.493906 44 H 3.135119 8.509973 6.189965 8.513123 1.080679 45 H 9.031653 2.727609 11.339832 2.159959 9.481491 46 H 7.302409 4.030907 8.852367 2.142500 6.975352 47 H 10.748507 5.065558 13.191728 3.402125 10.819511 48 H 9.362648 5.889201 11.143609 3.402376 8.723667 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452732 1.433780 32 H 6.806698 6.141405 8.073280 7.518854 8.387845 33 H 5.731744 4.917666 6.823744 6.153600 7.008331 34 H 7.067675 6.470556 8.280207 7.775385 8.595845 35 H 6.224305 4.701935 7.166621 5.886407 7.024684 36 H 7.680951 6.375534 8.741118 7.614140 8.715065 37 H 6.504522 5.571562 7.605671 6.821200 7.746790 38 H 6.955604 5.255178 7.803156 6.327499 7.532609 39 H 8.826257 7.037821 9.711304 8.112431 9.396701 40 H 11.132476 10.224397 12.368122 11.554383 12.564775 41 H 11.230632 9.507915 12.165848 10.588797 11.876860 42 H 9.167887 8.470907 10.274648 9.656094 10.499819 43 H 2.913644 4.308265 4.247041 5.307085 5.284613 44 H 9.651603 8.133108 10.353567 8.948808 10.033920 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327273 3.265166 0.000000 34 H 9.959634 2.608906 1.777350 0.000000 35 H 8.271467 3.056879 4.254523 4.738789 0.000000 36 H 9.999291 2.498745 4.718843 4.533599 1.773681 37 H 9.061956 2.475384 4.855800 4.874972 1.772258 38 H 8.700267 4.038326 2.603665 3.470058 3.477679 39 H 10.548654 4.311492 4.531879 4.585639 3.549694 40 H 13.927018 4.477940 6.132911 4.635490 6.447298 41 H 13.026657 5.789062 6.596795 6.113126 5.568042 42 H 11.771205 4.910178 3.575960 2.545158 6.840909 43 H 6.623873 5.149572 4.681479 5.390031 5.915657 44 H 11.009845 6.969152 4.770592 5.190581 7.126344 45 H 4.580013 6.836099 5.939857 7.091029 6.682299 46 H 4.595034 5.574941 4.423451 5.960585 3.854184 47 H 2.673218 8.949868 7.714353 9.121498 8.182270 48 H 2.673265 8.047478 6.637845 8.294752 6.107461 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814115 0.000000 39 H 3.163259 4.707230 2.416138 0.000000 40 H 4.955246 6.143330 6.051619 4.946092 0.000000 41 H 4.522488 6.287180 4.770822 2.497653 4.292754 42 H 6.428791 7.184713 4.526899 5.369523 4.672765 43 H 6.811778 5.584847 6.680566 8.355614 9.334168 44 H 7.266026 8.341990 3.683773 4.666417 7.111654 45 H 7.984746 6.706468 7.484865 9.329378 11.167896 46 H 5.552083 4.969867 4.337189 6.019878 9.470265 47 H 9.723156 8.514025 8.835218 10.768344 13.269617 48 H 7.863710 7.240166 6.406102 8.085267 11.896575 41 42 43 44 45 41 H 0.000000 42 H 6.244357 0.000000 43 H 10.484356 7.601735 0.000000 44 H 5.792652 4.165204 9.321240 0.000000 45 H 11.664991 9.218015 2.253661 10.135825 0.000000 46 H 8.490717 7.914140 4.778586 7.370223 4.288528 47 H 13.215804 11.090416 4.696737 11.287876 2.452411 48 H 10.533807 10.054260 6.327497 8.902387 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988868200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 367 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000554 -0.000002882 -0.000002332 2 9 0.000000405 -0.000002111 -0.000000482 3 9 -0.000000209 0.000001307 0.000000397 4 8 -0.000000280 0.000001398 0.000000507 5 7 -0.000000180 -0.000001002 0.000003188 6 7 0.000000054 -0.000000272 -0.000001415 7 7 0.000000117 0.000000382 0.000003386 8 7 0.000000113 -0.000001170 0.000005123 9 7 -0.000000365 0.000002196 -0.000000681 10 6 0.000000073 0.000000143 0.000000209 11 6 0.000000181 -0.000000389 -0.000001343 12 6 0.000000182 -0.000001143 0.000001270 13 6 -0.000000167 0.000000442 0.000000034 14 6 -0.000000068 0.000000920 -0.000002731 15 6 0.000000173 -0.000001040 -0.000001393 16 6 -0.000000009 -0.000000801 0.000000188 17 6 -0.000000396 0.000001884 0.000000559 18 6 0.000000025 -0.000001185 -0.000001724 19 6 0.000000285 -0.000000434 0.000000127 20 6 -0.000000502 0.000002165 0.000000678 21 6 0.000000261 -0.000001719 0.000003853 22 6 0.000000648 -0.000002656 -0.000001673 23 6 -0.000000257 0.000001065 0.000000074 24 6 0.000000281 -0.000000405 -0.000001380 25 6 -0.000000492 0.000000500 0.000005104 26 6 0.000000528 -0.000001243 -0.000001666 27 6 -0.000000160 0.000001170 -0.000001149 28 6 0.000000083 -0.000000623 -0.000001473 29 6 -0.000000212 0.000001731 -0.000000558 30 6 -0.000000130 0.000000966 -0.000001175 31 6 -0.000000469 0.000001556 -0.000000633 32 1 0.000000348 -0.000001212 -0.000001901 33 1 0.000000183 -0.000001334 0.000001363 34 1 0.000000385 -0.000002323 0.000000928 35 1 -0.000000303 0.000001933 -0.000002276 36 1 -0.000000170 0.000001482 -0.000002588 37 1 -0.000000038 0.000000685 -0.000003796 38 1 -0.000000287 0.000001507 0.000001724 39 1 -0.000000503 0.000002752 0.000000822 40 1 0.000000233 -0.000001373 -0.000000256 41 1 -0.000000685 0.000003321 0.000000856 42 1 0.000000409 -0.000002722 0.000003417 43 1 0.000000803 -0.000003555 -0.000002146 44 1 -0.000000373 0.000001154 0.000005795 45 1 0.000000508 -0.000002447 -0.000002159 46 1 -0.000000307 0.000001697 -0.000000603 47 1 0.000000292 -0.000001242 -0.000001790 48 1 -0.000000566 0.000002928 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005795 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000058 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 6.37D-12 DEPred=-2.46D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.13194106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 0.00000 0.00000 0.00001 0.00001 -2.81383 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73248 D7 1.38824 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00001 -0.00001 -0.97965 D11 1.10999 -0.00000 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0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.184443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742082 2.564960 2 9 0 -3.544094 -1.096316 1.742065 3 9 0 -7.012064 -1.095458 -1.396305 4 8 0 -0.865232 0.259269 -1.277708 5 7 0 -2.115873 2.041382 0.698014 6 7 0 1.541443 -1.027593 0.241455 7 7 0 -1.825208 2.732966 -0.428550 8 7 0 -3.466576 3.760629 0.715354 9 7 0 8.631466 0.989066 -1.646315 10 6 0 -1.554564 -0.222010 -0.147394 11 6 0 -0.891108 -1.573625 0.259088 12 6 0 -1.418866 0.803650 1.001176 13 6 0 -3.034124 -0.459187 -0.479892 14 6 0 -0.807395 -2.533720 -0.931444 15 6 0 0.474804 -1.398865 0.874060 16 6 0 -3.958746 -0.882450 0.470406 17 6 0 -3.520399 -0.262414 -1.771218 18 6 0 2.647328 -0.984036 1.066488 19 6 0 -5.295154 -1.103963 0.198065 20 6 0 -4.854917 -0.471507 -2.097407 21 6 0 -3.096832 2.668744 1.361329 22 6 0 2.403781 -1.338307 2.362191 23 6 0 -5.719128 -0.888642 -1.101627 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662898 3.751178 -0.373862 26 6 0 5.124087 -0.627894 1.248162 27 6 0 4.002224 -0.102798 -0.818202 28 6 0 6.330486 -0.227856 0.702089 29 6 0 5.204168 0.298879 -1.375150 30 6 0 6.375558 0.238891 -0.615458 31 6 0 7.623709 0.653821 -1.186138 32 1 0 -1.536248 -2.013693 1.023185 33 1 0 -0.361594 1.030404 1.145502 34 1 0 -1.833009 0.414638 1.929557 35 1 0 -0.149579 -2.126538 -1.698749 36 1 0 -1.795149 -2.698588 -1.365878 37 1 0 -0.410389 -3.497912 -0.606864 38 1 0 -1.056858 1.213264 -1.356943 39 1 0 -2.821393 0.056169 -2.533925 40 1 0 -5.975929 -1.431729 0.973052 41 1 0 -5.224420 -0.316790 -3.103698 42 1 0 -3.499209 2.303506 2.295330 43 1 0 3.089956 -1.379089 3.194274 44 1 0 -2.689077 4.508824 -1.144028 45 1 0 5.108147 -0.995834 2.267427 46 1 0 3.089267 -0.059009 -1.398354 47 1 0 7.239653 -0.278018 1.289801 48 1 0 5.240081 0.660275 -2.396352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099206 3.602084 6.180503 2.939984 0.000000 6 N 2.557090 5.302759 8.709153 3.123452 4.796146 7 N 5.967294 4.725415 6.518961 2.786001 1.353485 8 N 7.173812 4.964883 6.372689 4.795707 2.186438 9 N 9.345742 12.809145 15.783782 9.531828 11.050273 10 C 3.869020 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690733 2.945400 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086967 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402175 5.654822 19 C 6.521441 2.334567 2.343047 4.864207 4.500107 20 C 7.398973 4.104898 2.352475 4.138058 4.650951 21 C 5.973852 3.810601 6.091206 4.213089 1.340094 22 C 1.716314 5.985010 10.141174 5.146607 5.883796 23 C 7.483052 3.586152 1.342122 4.990892 4.980681 24 C 3.981810 7.608316 11.130765 5.192948 6.600620 25 C 7.102595 5.362076 6.591700 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560413 7.735937 27 C 4.972218 8.030502 11.074029 4.902486 6.657892 28 C 6.076777 9.967101 13.534387 7.478987 8.745881 29 C 6.288668 9.391256 12.295566 6.070312 7.804955 30 C 6.760815 10.283005 13.476595 7.271041 8.779441 31 C 8.190625 11.677208 14.741439 8.498599 10.016727 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306471 3.873905 7.430264 2.592344 2.073600 34 H 3.422984 2.290404 6.337536 3.353696 2.059856 35 H 4.374092 4.941993 6.946100 2.526165 5.194453 36 H 4.778497 3.909653 5.457761 3.101844 5.179751 37 H 3.805955 4.594044 7.069449 3.843608 5.940973 38 H 5.231915 4.596124 6.387193 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858012 40 H 6.916778 2.572489 2.607778 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761156 5.447664 42 H 5.871825 3.444838 6.125462 4.887058 2.129260 43 H 2.452044 6.797021 11.099760 6.190828 6.710558 44 H 8.040147 6.362247 7.082361 4.626337 3.132084 45 H 4.433534 8.668759 12.662242 7.058649 7.992134 46 H 4.901232 7.412133 10.154364 3.969121 5.991651 47 H 6.775762 10.824202 14.525660 8.518799 9.656899 48 H 7.110883 9.867819 12.417639 6.219889 8.098927 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670809 12.634146 0.000000 10 C 3.222643 2.980634 4.501281 10.366710 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394843 1.545835 13 C 4.666823 3.413788 4.407093 11.812872 1.534895 14 C 3.026739 5.387655 7.028656 10.100156 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293173 4.675512 12.903352 2.568647 17 C 5.500781 3.694419 4.729779 12.216776 2.550087 18 C 1.380420 6.004567 7.746933 6.860199 4.439605 19 C 6.837161 5.211064 5.222599 14.203282 3.858652 20 C 6.833223 4.715174 5.267835 13.572740 3.841501 21 C 6.035779 2.196547 1.321441 12.223756 3.607117 22 C 2.310345 6.499835 7.948102 7.763300 4.817949 23 C 7.385057 5.360195 5.476416 14.483163 4.324182 24 C 2.458987 6.711188 8.584838 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696626 4.131091 26 C 3.742800 7.899332 9.661393 4.826413 6.834961 27 C 2.834353 6.492484 8.547563 4.827817 5.598401 28 C 4.877160 8.749866 10.577836 3.505768 7.930679 29 C 4.217640 7.498864 9.567430 3.506602 6.889062 30 C 5.070201 8.573675 10.537614 2.591244 7.957283 31 C 6.469863 9.704578 11.673147 1.157465 9.278296 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945200 2.741993 4.156930 9.416531 2.159467 34 H 4.039386 3.306868 3.916438 11.073484 2.190108 35 H 2.798504 5.294896 7.175590 9.317536 2.829826 36 H 4.063077 5.511920 6.989039 11.063079 2.770563 37 H 3.260641 6.391976 7.985923 10.147343 3.500255 38 H 3.785166 1.939528 4.073110 9.695236 1.941838 39 H 5.283144 3.548272 4.969618 11.525021 2.716205 40 H 7.563692 6.044638 5.772680 15.036532 4.718822 41 H 7.581042 5.292643 5.856664 13.993384 4.713444 42 H 6.381442 3.225870 2.149558 12.822542 4.015816 43 H 3.352698 7.361568 8.691942 7.729669 5.837563 44 H 7.104138 2.100440 2.149791 11.865735 4.966003 45 H 4.102066 8.321278 9.927676 5.627697 7.128947 46 H 2.454156 5.734781 7.876324 5.645876 4.812134 47 H 5.842130 9.705177 11.457050 3.487609 8.911056 48 H 4.846323 7.621457 9.751963 3.488861 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823989 4.481739 17 C 3.571356 3.638558 1.393810 3.636542 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172158 21 C 4.906918 2.534532 3.630148 6.128944 5.435021 22 C 3.915957 4.588352 6.198476 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182699 6.521384 24 C 4.943723 5.557895 7.046800 5.336506 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158362 26 C 6.168893 6.702280 8.340925 6.600404 4.727598 27 C 5.221933 5.789646 7.053485 5.390236 4.121436 28 C 7.359264 7.823421 9.441743 7.676899 5.974098 29 C 6.582507 7.054524 8.321394 6.660284 5.505285 30 C 7.540191 7.980320 9.436514 7.705973 6.302365 31 C 8.919210 9.304567 10.739040 9.017139 7.717823 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234385 3.119113 35 H 2.165341 4.181709 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734208 3.779308 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617404 6.451576 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097119 2.872669 3.943429 6.407549 5.614298 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998829 45 H 6.352821 6.887920 8.610013 6.898660 4.855078 46 H 4.569963 5.179304 6.204807 4.639630 3.714094 47 H 8.297605 8.730593 10.426654 8.647375 6.869667 48 H 7.045080 7.476987 8.566708 6.994250 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761331 4.310910 6.813597 4.518751 4.991481 22 C 6.653451 7.303323 1.365162 8.000748 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908484 7.807559 1.474511 9.259002 9.174061 25 C 4.884927 4.335531 7.259157 5.552320 5.060299 26 C 9.119625 9.163916 2.508820 10.482839 10.526054 27 C 8.102186 7.584430 2.482817 9.406187 8.956632 28 C 10.312636 10.156691 3.777598 11.669494 11.532987 29 C 9.421285 8.751571 3.760971 10.708815 10.114363 30 C 10.451523 9.975823 4.268980 11.775847 11.350084 31 C 11.800743 11.197007 5.702743 13.111173 12.562360 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621853 5.458312 5.741267 34 H 2.886228 4.123278 4.772273 4.158204 5.112105 35 H 4.556616 3.852615 4.095672 5.578575 5.003825 36 H 3.369191 3.012595 5.347120 4.151961 3.854504 37 H 4.537840 4.636413 4.297595 5.499075 5.579845 38 H 4.018977 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700248 4.808452 7.077987 4.385748 5.369803 43 H 7.572998 8.342653 2.208950 8.908593 9.588879 44 H 5.769253 4.883562 7.970891 6.332158 5.513936 45 H 9.243954 9.555123 2.738252 10.607668 10.889874 46 H 7.337902 6.623298 2.669538 8.598778 7.985542 47 H 11.244593 11.186992 4.651642 12.609339 12.561418 48 H 9.757906 8.831090 4.627893 10.992484 10.162642 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059404 8.842052 0.000000 24 C 7.796844 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603402 7.941573 0.000000 26 C 8.857999 3.024204 11.097964 1.399388 9.079888 27 C 7.926437 3.767811 9.757180 1.398642 7.711966 28 C 9.884291 4.405456 12.201771 2.419770 9.892995 29 C 9.056003 4.948764 10.991061 2.419813 8.649375 30 C 9.976876 5.208547 12.156854 2.794630 9.699908 31 C 11.201764 6.618675 13.431963 4.228409 10.773473 32 H 4.947219 4.215793 4.824630 5.691174 6.037783 33 H 3.195664 3.839066 6.118455 4.637747 3.873897 34 H 2.645965 4.605473 5.097895 6.031640 4.138473 35 H 6.406645 4.861295 5.736621 4.900055 6.528373 36 H 6.159568 5.777532 4.329358 6.398920 6.583051 37 H 7.008453 4.625878 5.935974 5.362749 7.594564 38 H 3.697150 5.684936 5.120543 5.623550 3.160193 39 H 4.698342 7.295133 3.367642 7.440014 4.283000 40 H 5.025318 8.494585 2.159903 9.968124 6.297052 41 H 5.777240 9.439751 2.140102 9.853657 5.528270 42 H 1.080585 6.936322 5.163058 8.177384 3.149564 43 H 7.617151 1.079287 9.813015 2.940814 8.493913 44 H 3.135119 8.509978 6.189963 8.513120 1.080679 45 H 9.031713 2.727611 11.339837 2.159959 9.481544 46 H 7.302350 4.030904 8.852353 2.142500 6.975279 47 H 10.748555 5.065559 13.191731 3.402125 10.819552 48 H 9.362598 5.889199 11.143595 3.402376 8.723602 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518857 8.387846 33 H 5.731770 4.917640 6.823764 6.153578 7.008330 34 H 7.067697 6.470538 8.280224 7.775368 8.595845 35 H 6.224288 4.701952 7.166607 5.886422 7.024683 36 H 7.680937 6.375548 8.741107 7.614153 8.715065 37 H 6.504503 5.571591 7.605658 6.821228 7.746796 38 H 6.955610 5.255147 7.803159 6.327470 7.532596 39 H 8.826255 7.037807 9.711300 8.112416 9.396691 40 H 11.132483 10.224391 12.368127 11.554377 12.564774 41 H 11.230630 9.507905 12.165845 10.588786 11.876852 42 H 9.167927 8.470884 10.274683 9.656072 10.499826 43 H 2.913646 4.308261 4.247041 5.307081 5.284610 44 H 9.651630 8.133064 10.353589 8.948764 10.033908 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327270 3.265165 0.000000 34 H 9.959632 2.608901 1.777350 0.000000 35 H 8.271467 3.056879 4.254526 4.738788 0.000000 36 H 9.999292 2.498746 4.718844 4.533596 1.773681 37 H 9.061964 2.475384 4.855802 4.874969 1.772259 38 H 8.700253 4.038326 2.603663 3.470057 3.477681 39 H 10.548644 4.311492 4.531879 4.585638 3.549693 40 H 13.927016 4.477942 6.132911 4.635489 6.447297 41 H 13.026648 5.789064 6.596795 6.113126 5.568041 42 H 11.771210 4.910171 3.575965 2.545160 6.840905 43 H 6.623870 5.149574 4.681487 5.390041 5.915652 44 H 11.009831 6.969150 4.770590 5.190581 7.126345 45 H 4.580013 6.836092 5.939901 7.091067 6.682269 46 H 4.595033 5.574946 4.423399 5.960547 3.854223 47 H 2.673218 8.949865 7.714385 9.121526 8.182249 48 H 2.673265 8.047483 6.637807 8.294723 6.107488 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814117 0.000000 39 H 3.163257 4.707228 2.416142 0.000000 40 H 4.955244 6.143328 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497655 4.292754 42 H 6.428780 7.184706 4.526898 5.369513 4.672745 43 H 6.811777 5.584844 6.680564 8.355614 9.334177 44 H 7.266024 8.341989 3.683773 4.666418 7.111651 45 H 7.984721 6.706429 7.484882 9.329378 11.167907 46 H 5.552112 4.969920 4.337135 6.019858 9.470253 47 H 9.723139 8.514001 8.835228 10.768342 13.269626 48 H 7.863733 7.240208 6.406060 8.085248 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484359 7.601756 0.000000 44 H 5.792652 4.165204 9.321245 0.000000 45 H 11.664992 9.218080 2.253669 10.135876 0.000000 46 H 8.490703 7.914088 4.778581 7.370145 4.288527 47 H 13.215803 11.090469 4.696739 11.287916 2.452413 48 H 10.533792 10.054217 6.327491 8.902314 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991593573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3135 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2804 2525. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003009 -0.000001751 2 9 0.000000429 -0.000002184 -0.000000295 3 9 -0.000000272 0.000001309 0.000000355 4 8 -0.000000296 0.000001364 0.000000628 5 7 0.000000262 -0.000000841 0.000002630 6 7 0.000000520 -0.000000147 -0.000001415 7 7 -0.000000419 0.000000597 0.000003555 8 7 -0.000000018 -0.000000866 0.000005179 9 7 -0.000000263 0.000002225 -0.000000671 10 6 -0.000000113 0.000000074 0.000000129 11 6 -0.000000066 -0.000000321 -0.000001722 12 6 0.000000231 -0.000001356 0.000001348 13 6 -0.000000012 0.000000411 0.000000291 14 6 -0.000000125 0.000001016 -0.000002608 15 6 0.000000299 -0.000000984 -0.000001620 16 6 0.000000167 -0.000000671 -0.000000195 17 6 -0.000000345 0.000001868 0.000000589 18 6 0.000000233 -0.000001147 -0.000001604 19 6 -0.000000009 -0.000000463 -0.000000084 20 6 -0.000000418 0.000002200 0.000000596 21 6 -0.000000022 -0.000001574 0.000003953 22 6 0.000000545 -0.000002558 -0.000002211 23 6 -0.000000167 0.000001001 0.000000420 24 6 0.000000039 -0.000000483 -0.000001361 25 6 0.000000065 -0.000000021 0.000004937 26 6 0.000000063 -0.000001241 -0.000001779 27 6 -0.000000203 0.000000948 -0.000000669 28 6 0.000000194 -0.000000514 -0.000001586 29 6 -0.000000262 0.000001716 -0.000000720 30 6 0.000000026 0.000000970 -0.000001041 31 6 -0.000000538 0.000001538 -0.000000718 32 1 0.000000263 -0.000001288 -0.000001817 33 1 0.000000266 -0.000001335 0.000001371 34 1 0.000000388 -0.000002318 0.000001035 35 1 -0.000000270 0.000001920 -0.000002300 36 1 -0.000000190 0.000001472 -0.000002587 37 1 0.000000027 0.000000638 -0.000003806 38 1 -0.000000371 0.000001528 0.000001742 39 1 -0.000000573 0.000002779 0.000000756 40 1 0.000000278 -0.000001362 -0.000000249 41 1 -0.000000646 0.000003335 0.000000873 42 1 0.000000400 -0.000002829 0.000003559 43 1 0.000000668 -0.000003562 -0.000002179 44 1 -0.000000443 0.000001192 0.000005871 45 1 0.000000539 -0.000002365 -0.000002129 46 1 -0.000000279 0.000001650 -0.000000661 47 1 0.000000285 -0.000001177 -0.000001752 48 1 -0.000000535 0.000002864 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000089 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 5.91D-12 DEPred=-1.18D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.56207951D-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: 0.26503 0.73497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 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2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.022332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742082 2.564954 2 9 0 -3.544092 -1.096326 1.742061 3 9 0 -7.012066 -1.095456 -1.396305 4 8 0 -0.865235 0.259275 -1.277708 5 7 0 -2.115874 2.041380 0.698020 6 7 0 1.541444 -1.027593 0.241450 7 7 0 -1.825214 2.732967 -0.428543 8 7 0 -3.466574 3.760630 0.715373 9 7 0 8.631471 0.989056 -1.646313 10 6 0 -1.554565 -0.222009 -0.147396 11 6 0 -0.891108 -1.573625 0.259080 12 6 0 -1.418866 0.803647 1.001178 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807393 -2.533714 -0.931456 15 6 0 0.474804 -1.398866 0.874053 16 6 0 -3.958746 -0.882453 0.470404 17 6 0 -3.520402 -0.262408 -1.771218 18 6 0 2.647327 -0.984036 1.066486 19 6 0 -5.295153 -1.103967 0.198064 20 6 0 -4.854920 -0.471500 -2.097406 21 6 0 -3.096829 2.668742 1.361343 22 6 0 2.403778 -1.338307 2.362188 23 6 0 -5.719129 -0.888640 -1.101627 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662902 3.751180 -0.373847 26 6 0 5.124080 -0.627858 1.248175 27 6 0 4.002233 -0.102836 -0.818215 28 6 0 6.330480 -0.227822 0.702103 29 6 0 5.204178 0.298838 -1.375164 30 6 0 6.375561 0.238885 -0.615458 31 6 0 7.623714 0.653813 -1.186137 32 1 0 -1.536247 -2.013697 1.023175 33 1 0 -0.361594 1.030401 1.145503 34 1 0 -1.833007 0.414632 1.929558 35 1 0 -0.149579 -2.126528 -1.698760 36 1 0 -1.795148 -2.698582 -1.365890 37 1 0 -0.410386 -3.497907 -0.606881 38 1 0 -1.056864 1.213270 -1.356941 39 1 0 -2.821397 0.056179 -2.533925 40 1 0 -5.975927 -1.431736 0.973050 41 1 0 -5.224424 -0.316780 -3.103695 42 1 0 -3.499200 2.303503 2.295346 43 1 0 3.089951 -1.379091 3.194272 44 1 0 -2.689084 4.508828 -1.144011 45 1 0 5.108135 -0.995765 2.267452 46 1 0 3.089281 -0.059075 -1.398378 47 1 0 7.239641 -0.277955 1.289826 48 1 0 5.240097 0.660204 -2.396376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417721 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099199 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123456 4.796148 7 N 5.967290 4.725415 6.518958 2.786000 1.353484 8 N 7.173804 4.964888 6.372697 4.795709 2.186438 9 N 9.345743 12.809146 15.783787 9.531835 11.050281 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690727 2.945402 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086967 6.386128 2.814964 5.029791 15 C 1.746878 4.122680 7.829419 3.029061 4.310208 16 C 5.222988 1.354544 3.585071 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229180 9.969033 4.402177 5.654821 19 C 6.521436 2.334567 2.343047 4.864207 4.500109 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973843 3.810607 6.091214 4.213091 1.340094 22 C 1.716314 5.985004 10.141172 5.146607 5.883791 23 C 7.483048 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608314 11.130766 5.192952 6.600621 25 C 7.102589 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694860 12.429721 6.560410 7.735919 27 C 4.972219 8.030508 11.074035 4.902500 6.657918 28 C 6.076777 9.967096 13.534387 7.478986 8.745868 29 C 6.288669 9.391262 12.295573 6.070324 7.804980 30 C 6.760816 10.283006 13.476599 7.271046 8.779447 31 C 8.190626 11.677209 14.741443 8.498605 10.016734 32 H 2.769235 2.321597 6.056537 3.303138 4.109178 33 H 3.306466 3.873906 7.430265 2.592343 2.073600 34 H 3.422977 2.290406 6.337537 3.353696 2.059856 35 H 4.374095 4.941993 6.946101 2.526164 5.194452 36 H 4.778499 3.909654 5.457763 3.101843 5.179752 37 H 3.805960 4.594044 7.069451 3.843607 5.940973 38 H 5.231914 4.596124 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916772 2.572489 2.607779 5.834775 5.199825 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871814 3.444847 6.125474 4.887060 2.129260 43 H 2.452043 6.797014 11.099756 6.190828 6.710552 44 H 8.040142 6.362248 7.082360 4.626338 3.132084 45 H 4.433534 8.668747 12.662240 7.058642 7.992101 46 H 4.901233 7.412145 10.154374 3.969144 5.991698 47 H 6.775762 10.824193 14.525659 8.518795 9.656874 48 H 7.110884 9.867829 12.417648 6.219907 8.098966 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670823 12.634155 0.000000 10 C 3.222645 2.980633 4.501284 10.366714 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562873 2.435466 3.608121 10.394848 1.545835 13 C 4.666825 3.413786 4.407098 11.812877 1.534895 14 C 3.026739 5.387654 7.028659 10.100153 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293172 4.675518 12.903356 2.568647 17 C 5.500784 3.694415 4.729785 12.216782 2.550087 18 C 1.380420 6.004569 7.746930 6.860200 4.439605 19 C 6.837162 5.211062 5.222606 14.203286 3.858651 20 C 6.833225 4.715170 5.267842 13.572747 3.841501 21 C 6.035779 2.196546 1.321441 12.223762 3.607119 22 C 2.310345 6.499833 7.948093 7.763301 4.817947 23 C 7.385059 5.360192 5.476423 14.483168 4.324182 24 C 2.458987 6.711193 8.584838 5.385874 5.546774 25 C 6.394669 1.319648 1.353654 11.696639 4.131092 26 C 3.742801 7.899318 9.661368 4.826413 6.834957 27 C 2.834351 6.492516 8.547592 4.827817 5.598411 28 C 4.877161 8.749856 10.577816 3.505768 7.930676 29 C 4.217639 7.498896 9.567460 3.506602 6.889072 30 C 5.070201 8.573686 10.537619 2.591244 7.957286 31 C 6.469863 9.704590 11.673154 1.157465 9.278300 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945200 2.741995 4.156929 9.416536 2.159467 34 H 4.039387 3.306868 3.916438 11.073487 2.190109 35 H 2.798505 5.294894 7.175592 9.317534 2.829826 36 H 4.063077 5.511919 6.989044 11.063077 2.770564 37 H 3.260638 6.391975 7.985926 10.147336 3.500255 38 H 3.785172 1.939527 4.073111 9.695248 1.941837 39 H 5.283148 3.548268 4.969622 11.525030 2.716206 40 H 7.563692 6.044636 5.772687 15.036534 4.718822 41 H 7.581044 5.292639 5.856671 13.993391 4.713444 42 H 6.381440 3.225870 2.149558 12.822543 4.015818 43 H 3.352698 7.361566 8.691932 7.729671 5.837561 44 H 7.104142 2.100440 2.149791 11.865752 4.966004 45 H 4.102070 8.321248 9.927632 5.627696 7.128938 46 H 2.454152 5.734836 7.876378 5.645876 4.812153 47 H 5.842131 9.705156 11.457016 3.487609 8.911050 48 H 4.846320 7.621506 9.752012 3.488861 7.211356 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442298 5.911485 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906920 2.534532 3.630153 6.128947 5.435020 22 C 3.915956 4.588347 6.198473 4.752758 2.437038 23 C 5.062659 5.077193 2.789307 5.182700 6.521384 24 C 4.943723 5.557895 7.046801 5.336506 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168896 6.702266 8.340922 6.600414 4.727599 27 C 5.221932 5.789665 7.053494 5.390222 4.121435 28 C 7.359266 7.823410 9.441741 7.676907 5.974099 29 C 6.582506 7.054541 8.321403 6.660272 5.505284 30 C 7.540191 7.980324 9.436518 7.705971 6.302365 31 C 8.919210 9.304571 10.739044 9.017137 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959477 40 H 5.136660 5.075877 3.422148 5.617405 6.451574 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097121 2.872669 3.943436 6.407553 5.614295 43 H 4.949952 5.468404 7.200696 5.791725 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352826 6.887894 8.610007 6.898679 4.855081 46 H 4.569959 5.179339 6.204821 4.639604 3.714092 47 H 8.297607 8.730575 10.426649 8.647387 6.869668 48 H 7.045077 7.477015 8.566720 6.994230 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761338 4.310915 6.813593 4.518759 4.991488 22 C 6.653447 7.303322 1.365162 8.000744 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807562 1.474510 9.259003 9.174064 25 C 4.884929 4.335532 7.259157 5.552322 5.060299 26 C 9.119620 9.163916 2.508820 10.482836 10.526053 27 C 8.102192 7.584439 2.482817 9.406194 8.956640 28 C 10.312633 10.156692 3.777598 11.669492 11.532988 29 C 9.421292 8.751580 3.760971 10.708822 10.114371 30 C 10.451526 9.975828 4.268981 11.775850 11.350089 31 C 11.800746 11.197012 5.702743 13.111176 12.562366 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621851 5.458313 5.741267 34 H 2.886230 4.123278 4.772270 4.158205 5.112106 35 H 4.556616 3.852615 4.095675 5.578576 5.003826 36 H 3.369192 3.012597 5.347121 4.151962 3.854506 37 H 4.537841 4.636414 4.297595 5.499077 5.579847 38 H 4.018976 2.901425 4.941880 5.074517 4.220423 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700258 4.808459 7.077980 4.385760 5.369812 43 H 7.572994 8.342651 2.208950 8.908588 9.588877 44 H 5.769254 4.883561 7.970893 6.332158 5.513935 45 H 9.243946 9.555119 2.738253 10.607662 10.889871 46 H 7.337914 6.623312 2.669538 8.598789 7.985554 47 H 11.244587 11.186990 4.651642 12.609335 12.561418 48 H 9.757916 8.831103 4.627893 10.992494 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059412 8.842050 0.000000 24 C 7.796842 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603403 7.941576 0.000000 26 C 8.857975 3.024203 11.097962 1.399388 9.079869 27 C 7.926462 3.767812 9.757187 1.398642 7.711999 28 C 9.884272 4.405456 12.201771 2.419770 9.892980 29 C 9.056027 4.948765 10.991068 2.419813 8.649408 30 C 9.976879 5.208548 12.156858 2.794630 9.699918 31 C 11.201769 6.618676 13.431968 4.228409 10.773484 32 H 4.947223 4.215792 4.824629 5.691174 6.037784 33 H 3.195662 3.839060 6.118455 4.637747 3.873898 34 H 2.645964 4.605466 5.097896 6.031639 4.138473 35 H 6.406647 4.861298 5.736622 4.900057 6.528372 36 H 6.159573 5.777533 4.329360 6.398921 6.583053 37 H 7.008456 4.625880 5.935976 5.362747 7.594564 38 H 3.697151 5.684937 5.120540 5.623557 3.160193 39 H 4.698346 7.295133 3.367642 7.440018 4.283000 40 H 5.025326 8.494580 2.159903 9.968123 6.297054 41 H 5.777246 9.439750 2.140102 9.853661 5.528270 42 H 1.080585 6.936310 5.163069 8.177379 3.149565 43 H 7.617140 1.079287 9.813011 2.940814 8.493908 44 H 3.135119 8.509974 6.189963 8.513125 1.080679 45 H 9.031671 2.727610 11.339833 2.159959 9.481507 46 H 7.302397 4.030906 8.852363 2.142500 6.975337 47 H 10.748523 5.065558 13.191729 3.402125 10.819524 48 H 9.362639 5.889201 11.143606 3.402376 8.723655 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141406 8.073279 7.518855 8.387845 33 H 5.731752 4.917662 6.823751 6.153597 7.008333 34 H 7.067682 6.470553 8.280213 7.775382 8.595847 35 H 6.224300 4.701939 7.166616 5.886410 7.024683 36 H 7.680947 6.375537 8.741114 7.614143 8.715064 37 H 6.504516 5.571569 7.605667 6.821207 7.746791 38 H 6.955605 5.255171 7.803157 6.327493 7.532606 39 H 8.826256 7.037818 9.711303 8.112427 9.396698 40 H 11.132478 10.224397 12.368124 11.554382 12.564776 41 H 11.230632 9.507912 12.165847 10.588794 11.876857 42 H 9.167901 8.470905 10.274660 9.656092 10.499825 43 H 2.913645 4.308264 4.247040 5.307084 5.284612 44 H 9.651613 8.133100 10.353576 8.948801 10.033921 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327274 3.265166 0.000000 34 H 9.959635 2.608904 1.777350 0.000000 35 H 8.271466 3.056879 4.254525 4.738789 0.000000 36 H 9.999290 2.498745 4.718844 4.533598 1.773681 37 H 9.061957 2.475384 4.855801 4.874971 1.772259 38 H 8.700264 4.038326 2.603664 3.470057 3.477680 39 H 10.548651 4.311492 4.531879 4.585639 3.549694 40 H 13.927018 4.477940 6.132911 4.635490 6.447297 41 H 13.026654 5.789062 6.596795 6.113126 5.568042 42 H 11.771211 4.910175 3.575961 2.545158 6.840908 43 H 6.623872 5.149572 4.681481 5.390034 5.915655 44 H 11.009846 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836097 5.939870 7.091040 6.682291 46 H 4.595033 5.574942 4.423441 5.960577 3.854193 47 H 2.673218 8.949867 7.714363 9.121507 8.182264 48 H 2.673265 8.047479 6.637838 8.294747 6.107467 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163258 4.707229 2.416139 0.000000 40 H 4.955245 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428786 7.184710 4.526899 5.369519 4.672756 43 H 6.811778 5.584846 6.680565 8.355614 9.334171 44 H 7.266025 8.341990 3.683774 4.666418 7.111652 45 H 7.984740 6.706458 7.484869 9.329378 11.167899 46 H 5.552090 4.969880 4.337176 6.019873 9.470263 47 H 9.723151 8.514018 8.835221 10.768343 13.269620 48 H 7.863715 7.240176 6.406093 8.085262 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484357 7.601742 0.000000 44 H 5.792651 4.165204 9.321241 0.000000 45 H 11.664991 9.218035 2.253663 10.135840 0.000000 46 H 8.490714 7.914130 4.778585 7.370207 4.288528 47 H 13.215804 11.090433 4.696737 11.287889 2.452412 48 H 10.533803 10.054253 6.327495 8.902373 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989699478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000575 -0.000002932 -0.000002195 2 9 0.000000402 -0.000002129 -0.000000446 3 9 -0.000000231 0.000001308 0.000000383 4 8 -0.000000292 0.000001409 0.000000538 5 7 -0.000000007 -0.000001007 0.000003036 6 7 0.000000083 -0.000000272 -0.000001395 7 7 -0.000000050 0.000000342 0.000003578 8 7 0.000000061 -0.000001011 0.000005075 9 7 -0.000000351 0.000002202 -0.000000668 10 6 0.000000057 0.000000133 0.000000209 11 6 0.000000174 -0.000000371 -0.000001412 12 6 0.000000169 -0.000001124 0.000001303 13 6 -0.000000130 0.000000422 0.000000132 14 6 -0.000000083 0.000000966 -0.000002669 15 6 0.000000233 -0.000000995 -0.000001500 16 6 0.000000046 -0.000000771 0.000000106 17 6 -0.000000397 0.000001881 0.000000533 18 6 0.000000132 -0.000001172 -0.000001686 19 6 0.000000195 -0.000000440 0.000000059 20 6 -0.000000469 0.000002176 0.000000645 21 6 0.000000290 -0.000001727 0.000003761 22 6 0.000000604 -0.000002622 -0.000001824 23 6 -0.000000229 0.000001044 0.000000182 24 6 0.000000158 -0.000000429 -0.000001418 25 6 -0.000000421 0.000000449 0.000005071 26 6 0.000000445 -0.000001258 -0.000001681 27 6 -0.000000172 0.000001129 -0.000001021 28 6 0.000000146 -0.000000592 -0.000001552 29 6 -0.000000250 0.000001742 -0.000000593 30 6 -0.000000097 0.000000951 -0.000001081 31 6 -0.000000441 0.000001564 -0.000000691 32 1 0.000000312 -0.000001235 -0.000001890 33 1 0.000000190 -0.000001351 0.000001359 34 1 0.000000399 -0.000002314 0.000000946 35 1 -0.000000291 0.000001925 -0.000002291 36 1 -0.000000190 0.000001472 -0.000002598 37 1 -0.000000014 0.000000667 -0.000003806 38 1 -0.000000312 0.000001479 0.000001723 39 1 -0.000000523 0.000002761 0.000000796 40 1 0.000000248 -0.000001367 -0.000000252 41 1 -0.000000667 0.000003323 0.000000868 42 1 0.000000390 -0.000002769 0.000003487 43 1 0.000000777 -0.000003555 -0.000002136 44 1 -0.000000393 0.000001164 0.000005820 45 1 0.000000512 -0.000002451 -0.000002140 46 1 -0.000000303 0.000001701 -0.000000606 47 1 0.000000276 -0.000001246 -0.000001790 48 1 -0.000000563 0.000002930 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005820 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000039 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.77D-11 DEPred=-4.02D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.36045545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72318 0.27682 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 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 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0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 -0.00000 0.00000 -3.13585 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.364913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742081 2.564956 2 9 0 -3.544093 -1.096324 1.742062 3 9 0 -7.012065 -1.095457 -1.396306 4 8 0 -0.865234 0.259274 -1.277707 5 7 0 -2.115875 2.041381 0.698019 6 7 0 1.541445 -1.027593 0.241451 7 7 0 -1.825213 2.732967 -0.428543 8 7 0 -3.466576 3.760629 0.715368 9 7 0 8.631470 0.989056 -1.646314 10 6 0 -1.554565 -0.222009 -0.147395 11 6 0 -0.891108 -1.573624 0.259082 12 6 0 -1.418867 0.803648 1.001178 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807393 -2.533715 -0.931453 15 6 0 0.474804 -1.398865 0.874055 16 6 0 -3.958746 -0.882453 0.470405 17 6 0 -3.520401 -0.262409 -1.771218 18 6 0 2.647328 -0.984035 1.066486 19 6 0 -5.295154 -1.103966 0.198063 20 6 0 -4.854919 -0.471502 -2.097407 21 6 0 -3.096832 2.668742 1.361339 22 6 0 2.403780 -1.338306 2.362189 23 6 0 -5.719129 -0.888641 -1.101628 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662902 3.751180 -0.373850 26 6 0 5.124082 -0.627867 1.248171 27 6 0 4.002231 -0.102826 -0.818212 28 6 0 6.330482 -0.227832 0.702099 29 6 0 5.204176 0.298848 -1.375161 30 6 0 6.375561 0.238886 -0.615459 31 6 0 7.623713 0.653813 -1.186138 32 1 0 -1.536247 -2.013696 1.023178 33 1 0 -0.361595 1.030402 1.145504 34 1 0 -1.833008 0.414633 1.929558 35 1 0 -0.149578 -2.126530 -1.698757 36 1 0 -1.795148 -2.698583 -1.365886 37 1 0 -0.410386 -3.497908 -0.606877 38 1 0 -1.056862 1.213269 -1.356941 39 1 0 -2.821396 0.056177 -2.533925 40 1 0 -5.975928 -1.431735 0.973050 41 1 0 -5.224422 -0.316782 -3.103697 42 1 0 -3.499205 2.303503 2.295341 43 1 0 3.089953 -1.379088 3.194273 44 1 0 -2.689083 4.508827 -1.144014 45 1 0 5.108139 -0.995783 2.267445 46 1 0 3.089278 -0.059058 -1.398372 47 1 0 7.239645 -0.277973 1.289819 48 1 0 5.240093 0.660222 -2.396371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099201 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709155 3.123455 4.796148 7 N 5.967290 4.725415 6.518959 2.786000 1.353484 8 N 7.173807 4.964887 6.372694 4.795708 2.186438 9 N 9.345742 12.809147 15.783785 9.531833 11.050281 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386127 2.814965 5.029791 15 C 1.746878 4.122681 7.829419 3.029061 4.310208 16 C 5.222990 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402176 5.654822 19 C 6.521438 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650951 21 C 5.973846 3.810605 6.091211 4.213090 1.340094 22 C 1.716314 5.985006 10.141173 5.146606 5.883793 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130766 5.192951 6.600622 25 C 7.102591 5.362077 6.591701 4.030133 2.090827 26 C 4.703768 8.694863 12.429721 6.560411 7.735925 27 C 4.972218 8.030507 11.074034 4.902496 6.657913 28 C 6.076777 9.967098 13.534387 7.478987 8.745873 29 C 6.288668 9.391262 12.295571 6.070322 7.804975 30 C 6.760816 10.283006 13.476598 7.271045 8.779447 31 C 8.190626 11.677210 14.741442 8.498604 10.016734 32 H 2.769236 2.321597 6.056538 3.303139 4.109178 33 H 3.306467 3.873905 7.430264 2.592343 2.073600 34 H 3.422979 2.290405 6.337537 3.353696 2.059856 35 H 4.374095 4.941992 6.946100 2.526164 5.194452 36 H 4.778499 3.909653 5.457762 3.101844 5.179752 37 H 3.805959 4.594044 7.069451 3.843607 5.940973 38 H 5.231913 4.596124 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916775 2.572489 2.607779 5.834776 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871818 3.444844 6.125469 4.887059 2.129260 43 H 2.452043 6.797017 11.099758 6.190827 6.710554 44 H 8.040143 6.362248 7.082361 4.626338 3.132084 45 H 4.433534 8.668751 12.662241 7.058644 7.992111 46 H 4.901233 7.412143 10.154371 3.969139 5.991687 47 H 6.775762 10.824196 14.525659 8.518796 9.656882 48 H 7.110883 9.867827 12.417645 6.219903 8.098958 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670821 12.634155 0.000000 10 C 3.222645 2.980634 4.501283 10.366714 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562874 2.435466 3.608121 10.394848 1.545835 13 C 4.666825 3.413787 4.407096 11.812876 1.534895 14 C 3.026739 5.387654 7.028658 10.100153 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293173 4.675516 12.903355 2.568647 17 C 5.500783 3.694417 4.729783 12.216780 2.550087 18 C 1.380420 6.004569 7.746932 6.860199 4.439605 19 C 6.837162 5.211063 5.222604 14.203285 3.858652 20 C 6.833224 4.715172 5.267839 13.572744 3.841501 21 C 6.035780 2.196546 1.321441 12.223763 3.607118 22 C 2.310345 6.499833 7.948096 7.763301 4.817948 23 C 7.385059 5.360193 5.476420 14.483166 4.324182 24 C 2.458987 6.711193 8.584840 5.385873 5.546773 25 C 6.394669 1.319648 1.353654 11.696638 4.131092 26 C 3.742801 7.899322 9.661377 4.826412 6.834958 27 C 2.834352 6.492509 8.547587 4.827817 5.598409 28 C 4.877161 8.749860 10.577824 3.505767 7.930677 29 C 4.217639 7.498889 9.567455 3.506602 6.889070 30 C 5.070201 8.573685 10.537620 2.591244 7.957286 31 C 6.469863 9.704589 11.673155 1.157465 9.278299 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945201 2.741994 4.156930 9.416537 2.159467 34 H 4.039388 3.306868 3.916438 11.073488 2.190109 35 H 2.798505 5.294895 7.175592 9.317534 2.829826 36 H 4.063076 5.511920 6.989043 11.063077 2.770564 37 H 3.260638 6.391975 7.985925 10.147337 3.500255 38 H 3.785171 1.939528 4.073110 9.695246 1.941837 39 H 5.283147 3.548270 4.969620 11.525027 2.716206 40 H 7.563693 6.044637 5.772685 15.036534 4.718822 41 H 7.581044 5.292640 5.856668 13.993389 4.713444 42 H 6.381442 3.225870 2.149558 12.822546 4.015817 43 H 3.352698 7.361566 8.691935 7.729670 5.837561 44 H 7.104141 2.100440 2.149791 11.865750 4.966004 45 H 4.102069 8.321256 9.927645 5.627696 7.128941 46 H 2.454153 5.734823 7.876365 5.645876 4.812149 47 H 5.842131 9.705162 11.457027 3.487609 8.911052 48 H 4.846321 7.621495 9.752002 3.488861 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172158 21 C 4.906920 2.534533 3.630151 6.128946 5.435021 22 C 3.915956 4.588349 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557896 7.046801 5.336506 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702270 8.340923 6.600410 4.727599 27 C 5.221932 5.789662 7.053492 5.390225 4.121435 28 C 7.359265 7.823414 9.441742 7.676904 5.974099 29 C 6.582506 7.054538 8.321401 6.660274 5.505285 30 C 7.540191 7.980324 9.436517 7.705971 6.302365 31 C 8.919210 9.304572 10.739043 9.017137 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779308 3.761195 39 H 3.766053 3.875920 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097120 2.872669 3.943433 6.407552 5.614297 43 H 4.949953 5.468406 7.200697 5.791725 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352824 6.887902 8.610009 6.898674 4.855080 46 H 4.569960 5.179331 6.204818 4.639611 3.714092 47 H 8.297606 8.730581 10.426651 8.647384 6.869667 48 H 7.045078 7.477009 8.566717 6.994234 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761335 4.310913 6.813596 4.518756 4.991485 22 C 6.653449 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807561 1.474511 9.259003 9.174063 25 C 4.884929 4.335532 7.259158 5.552322 5.060299 26 C 9.119622 9.163916 2.508820 10.482837 10.526053 27 C 8.102191 7.584436 2.482817 9.406192 8.956638 28 C 10.312634 10.156691 3.777598 11.669493 11.532987 29 C 9.421291 8.751577 3.760971 10.708821 10.114369 30 C 10.451526 9.975827 4.268981 11.775850 11.350087 31 C 11.800746 11.197011 5.702743 13.111175 12.562364 32 H 2.730160 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123278 4.772272 4.158205 5.112106 35 H 4.556616 3.852615 4.095674 5.578576 5.003825 36 H 3.369192 3.012596 5.347121 4.151961 3.854505 37 H 4.537841 4.636414 4.297594 5.499076 5.579846 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700254 4.808457 7.077984 4.385756 5.369809 43 H 7.572995 8.342652 2.208949 8.908590 9.588877 44 H 5.769254 4.883561 7.970893 6.332158 5.513936 45 H 9.243949 9.555120 2.738253 10.607664 10.889872 46 H 7.337911 6.623308 2.669538 8.598786 7.985550 47 H 11.244589 11.186991 4.651642 12.609336 12.561418 48 H 9.757914 8.831100 4.627893 10.992492 10.162650 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059409 8.842051 0.000000 24 C 7.796844 2.536422 9.799524 0.000000 25 C 2.090657 7.685053 5.603402 7.941576 0.000000 26 C 8.857983 3.024203 11.097963 1.399388 9.079875 27 C 7.926457 3.767812 9.757185 1.398642 7.711992 28 C 9.884280 4.405456 12.201771 2.419770 9.892986 29 C 9.056023 4.948765 10.991066 2.419813 8.649401 30 C 9.976880 5.208547 12.156857 2.794630 9.699917 31 C 11.201770 6.618675 13.431967 4.228409 10.773483 32 H 4.947222 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839062 6.118455 4.637748 3.873898 34 H 2.645964 4.605468 5.097896 6.031641 4.138473 35 H 6.406646 4.861297 5.736621 4.900056 6.528372 36 H 6.159571 5.777533 4.329359 6.398920 6.583052 37 H 7.008455 4.625879 5.935975 5.362746 7.594564 38 H 3.697150 5.684936 5.120541 5.623555 3.160193 39 H 4.698344 7.295133 3.367642 7.440017 4.283000 40 H 5.025323 8.494582 2.159903 9.968124 6.297054 41 H 5.777243 9.439750 2.140102 9.853659 5.528269 42 H 1.080585 6.936314 5.163065 8.177383 3.149565 43 H 7.617144 1.079287 9.813012 2.940814 8.493909 44 H 3.135119 8.509975 6.189963 8.513124 1.080679 45 H 9.031684 2.727610 11.339834 2.159959 9.481518 46 H 7.302386 4.030906 8.852361 2.142500 6.975323 47 H 10.748534 5.065558 13.191730 3.402125 10.819533 48 H 9.362631 5.889200 11.143603 3.402376 8.723643 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806697 6.141407 8.073279 7.518855 8.387845 33 H 5.731758 4.917658 6.823756 6.153594 7.008334 34 H 7.067688 6.470551 8.280217 7.775380 8.595848 35 H 6.224297 4.701942 7.166613 5.886413 7.024682 36 H 7.680944 6.375539 8.741112 7.614145 8.715064 37 H 6.504512 5.571574 7.605664 6.821211 7.746791 38 H 6.955607 5.255165 7.803158 6.327487 7.532604 39 H 8.826255 7.037815 9.711302 8.112424 9.396696 40 H 11.132480 10.224396 12.368125 11.554381 12.564776 41 H 11.230631 9.507910 12.165846 10.588791 11.876856 42 H 9.167910 8.470902 10.274669 9.656089 10.499828 43 H 2.913645 4.308263 4.247040 5.307083 5.284611 44 H 9.651618 8.133092 10.353580 8.948793 10.033919 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327275 3.265165 0.000000 34 H 9.959636 2.608903 1.777350 0.000000 35 H 8.271465 3.056879 4.254526 4.738788 0.000000 36 H 9.999290 2.498745 4.718844 4.533597 1.773681 37 H 9.061958 2.475384 4.855802 4.874970 1.772259 38 H 8.700261 4.038326 2.603664 3.470057 3.477680 39 H 10.548649 4.311492 4.531879 4.585638 3.549693 40 H 13.927018 4.477941 6.132911 4.635490 6.447297 41 H 13.026652 5.789063 6.596795 6.113126 5.568041 42 H 11.771214 4.910174 3.575963 2.545159 6.840907 43 H 6.623871 5.149573 4.681483 5.390036 5.915654 44 H 11.009844 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836096 5.939879 7.091048 6.682285 46 H 4.595033 5.574943 4.423432 5.960571 3.854200 47 H 2.673218 8.949866 7.714370 9.121513 8.182259 48 H 2.673265 8.047480 6.637832 8.294742 6.107472 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163258 4.707229 2.416140 0.000000 40 H 4.955244 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428784 7.184708 4.526898 5.369517 4.672752 43 H 6.811778 5.584846 6.680564 8.355613 9.334173 44 H 7.266025 8.341990 3.683773 4.666418 7.111652 45 H 7.984734 6.706450 7.484873 9.329378 11.167902 46 H 5.552095 4.969890 4.337166 6.019869 9.470260 47 H 9.723147 8.514013 8.835223 10.768343 13.269622 48 H 7.863719 7.240183 6.406085 8.085258 11.896571 41 42 43 44 45 41 H 0.000000 42 H 6.244348 0.000000 43 H 10.484357 7.601747 0.000000 44 H 5.792651 4.165204 9.321241 0.000000 45 H 11.664991 9.218049 2.253665 10.135850 0.000000 46 H 8.490710 7.914121 4.778584 7.370192 4.288528 47 H 13.215803 11.090445 4.696738 11.287898 2.452412 48 H 10.533800 10.054246 6.327494 8.902359 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989798224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2422 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000574 -0.000002893 -0.000002199 2 9 0.000000413 -0.000002141 -0.000000450 3 9 -0.000000250 0.000001308 0.000000375 4 8 -0.000000298 0.000001425 0.000000559 5 7 -0.000000026 -0.000000985 0.000003043 6 7 -0.000000095 -0.000000264 -0.000001378 7 7 -0.000000127 0.000000220 0.000003647 8 7 0.000000080 -0.000000964 0.000005106 9 7 -0.000000269 0.000002223 -0.000000684 10 6 0.000000067 0.000000110 0.000000210 11 6 0.000000210 -0.000000362 -0.000001398 12 6 0.000000153 -0.000001111 0.000001302 13 6 -0.000000123 0.000000406 0.000000201 14 6 -0.000000087 0.000001005 -0.000002634 15 6 0.000000258 -0.000001029 -0.000001599 16 6 0.000000098 -0.000000747 0.000000062 17 6 -0.000000399 0.000001879 0.000000526 18 6 0.000000211 -0.000001144 -0.000001655 19 6 0.000000141 -0.000000449 0.000000008 20 6 -0.000000453 0.000002190 0.000000626 21 6 0.000000380 -0.000001773 0.000003717 22 6 0.000000581 -0.000002674 -0.000001801 23 6 -0.000000212 0.000001032 0.000000258 24 6 0.000000121 -0.000000425 -0.000001434 25 6 -0.000000439 0.000000524 0.000005026 26 6 0.000000505 -0.000001193 -0.000001645 27 6 -0.000000121 0.000001085 -0.000001073 28 6 0.000000168 -0.000000452 -0.000001731 29 6 -0.000000087 0.000001675 -0.000000549 30 6 -0.000000036 0.000000960 -0.000001068 31 6 -0.000000721 0.000001477 -0.000000597 32 1 0.000000305 -0.000001238 -0.000001896 33 1 0.000000183 -0.000001361 0.000001358 34 1 0.000000411 -0.000002301 0.000000938 35 1 -0.000000292 0.000001914 -0.000002299 36 1 -0.000000196 0.000001466 -0.000002605 37 1 -0.000000006 0.000000664 -0.000003815 38 1 -0.000000319 0.000001451 0.000001712 39 1 -0.000000533 0.000002769 0.000000785 40 1 0.000000258 -0.000001368 -0.000000251 41 1 -0.000000660 0.000003330 0.000000871 42 1 0.000000409 -0.000002763 0.000003481 43 1 0.000000788 -0.000003559 -0.000002114 44 1 -0.000000399 0.000001172 0.000005820 45 1 0.000000493 -0.000002396 -0.000002097 46 1 -0.000000317 0.000001641 -0.000000635 47 1 0.000000227 -0.000001191 -0.000001764 48 1 -0.000000570 0.000002856 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005820 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000081 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.36D-12 DEPred=-4.36D-12 R=-3.13D-01 Trust test=-3.13D-01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.30620816D-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: 0.28716 0.71284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 -0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 0.00000 -0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 -0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 -0.00000 0.00000 0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 0.00000 -0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11015 -0.00000 -0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 0.00000 -0.00000 2.07790 A40 2.04407 0.00000 -0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 -0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 0.00000 -0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A54 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 -0.00000 0.00000 -0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 -0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 0.00000 2.12561 A68 2.15816 0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 0.00000 2.09544 A84 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 -0.00000 0.00000 -0.00000 0.00654 D2 3.12129 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D4 3.13170 -0.00000 0.00000 -0.00000 0.00000 3.13170 D5 -2.81383 0.00000 -0.00000 0.00000 -0.00000 -2.81383 D6 -0.73248 -0.00000 -0.00000 0.00000 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-3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 -0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 -0.00000 0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.526367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742082 2.564955 2 9 0 -3.544093 -1.096325 1.742061 3 9 0 -7.012065 -1.095456 -1.396307 4 8 0 -0.865234 0.259274 -1.277707 5 7 0 -2.115875 2.041380 0.698021 6 7 0 1.541444 -1.027593 0.241451 7 7 0 -1.825214 2.732967 -0.428542 8 7 0 -3.466575 3.760629 0.715372 9 7 0 8.631470 0.989056 -1.646314 10 6 0 -1.554565 -0.222009 -0.147395 11 6 0 -0.891108 -1.573625 0.259081 12 6 0 -1.418867 0.803648 1.001179 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807393 -2.533714 -0.931454 15 6 0 0.474804 -1.398866 0.874054 16 6 0 -3.958746 -0.882453 0.470404 17 6 0 -3.520401 -0.262408 -1.771218 18 6 0 2.647328 -0.984036 1.066486 19 6 0 -5.295154 -1.103966 0.198063 20 6 0 -4.854919 -0.471501 -2.097407 21 6 0 -3.096830 2.668742 1.361342 22 6 0 2.403779 -1.338306 2.362188 23 6 0 -5.719129 -0.888640 -1.101628 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662902 3.751180 -0.373848 26 6 0 5.124081 -0.627860 1.248173 27 6 0 4.002232 -0.102833 -0.818215 28 6 0 6.330481 -0.227824 0.702101 29 6 0 5.204177 0.298840 -1.375163 30 6 0 6.375560 0.238886 -0.615459 31 6 0 7.623713 0.653813 -1.186138 32 1 0 -1.536247 -2.013697 1.023177 33 1 0 -0.361594 1.030401 1.145504 34 1 0 -1.833008 0.414632 1.929558 35 1 0 -0.149578 -2.126529 -1.698758 36 1 0 -1.795148 -2.698582 -1.365888 37 1 0 -0.410386 -3.497908 -0.606879 38 1 0 -1.056862 1.213270 -1.356940 39 1 0 -2.821396 0.056179 -2.533925 40 1 0 -5.975928 -1.431735 0.973049 41 1 0 -5.224423 -0.316780 -3.103697 42 1 0 -3.499202 2.303502 2.295344 43 1 0 3.089952 -1.379090 3.194272 44 1 0 -2.689083 4.508828 -1.144012 45 1 0 5.108136 -0.995770 2.267450 46 1 0 3.089280 -0.059070 -1.398377 47 1 0 7.239642 -0.277960 1.289823 48 1 0 5.240096 0.660209 -2.396375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417722 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099200 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123455 4.796148 7 N 5.967290 4.725414 6.518958 2.786000 1.353484 8 N 7.173805 4.964887 6.372695 4.795709 2.186438 9 N 9.345742 12.809147 15.783785 9.531833 11.050281 10 C 3.869018 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690728 2.945401 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386128 2.814964 5.029791 15 C 1.746878 4.122681 7.829419 3.029061 4.310208 16 C 5.222989 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969033 4.402176 5.654821 19 C 6.521438 2.334567 2.343047 4.864207 4.500108 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973844 3.810606 6.091213 4.213091 1.340094 22 C 1.716314 5.985006 10.141173 5.146606 5.883792 23 C 7.483049 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130766 5.192951 6.600622 25 C 7.102590 5.362077 6.591701 4.030134 2.090827 26 C 4.703768 8.694862 12.429721 6.560410 7.735921 27 C 4.972219 8.030508 11.074034 4.902498 6.657917 28 C 6.076777 9.967097 13.534387 7.478985 8.745869 29 C 6.288669 9.391262 12.295572 6.070323 7.804979 30 C 6.760816 10.283006 13.476598 7.271045 8.779447 31 C 8.190626 11.677210 14.741442 8.498604 10.016734 32 H 2.769236 2.321597 6.056538 3.303138 4.109178 33 H 3.306466 3.873906 7.430264 2.592343 2.073600 34 H 3.422978 2.290406 6.337537 3.353696 2.059856 35 H 4.374095 4.941992 6.946100 2.526164 5.194452 36 H 4.778499 3.909653 5.457762 3.101843 5.179752 37 H 3.805959 4.594044 7.069451 3.843607 5.940973 38 H 5.231913 4.596124 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916774 2.572489 2.607779 5.834775 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871816 3.444846 6.125472 4.887060 2.129260 43 H 2.452043 6.797016 11.099758 6.190827 6.710553 44 H 8.040142 6.362248 7.082360 4.626338 3.132084 45 H 4.433534 8.668750 12.662240 7.058642 7.992104 46 H 4.901233 7.412144 10.154372 3.969142 5.991695 47 H 6.775762 10.824195 14.525658 8.518794 9.656877 48 H 7.110883 9.867829 12.417646 6.219905 8.098964 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670822 12.634155 0.000000 10 C 3.222645 2.980633 4.501284 10.366713 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562874 2.435465 3.608121 10.394848 1.545835 13 C 4.666825 3.413786 4.407097 11.812876 1.534895 14 C 3.026739 5.387654 7.028659 10.100152 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293172 4.675517 12.903355 2.568647 17 C 5.500783 3.694416 4.729784 12.216780 2.550087 18 C 1.380420 6.004569 7.746930 6.860199 4.439605 19 C 6.837162 5.211062 5.222605 14.203285 3.858652 20 C 6.833224 4.715170 5.267841 13.572744 3.841501 21 C 6.035780 2.196546 1.321441 12.223762 3.607119 22 C 2.310345 6.499833 7.948095 7.763301 4.817947 23 C 7.385058 5.360192 5.476421 14.483166 4.324182 24 C 2.458987 6.711193 8.584839 5.385873 5.546773 25 C 6.394669 1.319648 1.353654 11.696638 4.131092 26 C 3.742802 7.899319 9.661371 4.826412 6.834957 27 C 2.834352 6.492514 8.547591 4.827817 5.598410 28 C 4.877161 8.749857 10.577818 3.505767 7.930676 29 C 4.217639 7.498894 9.567459 3.506602 6.889071 30 C 5.070201 8.573685 10.537619 2.591244 7.957286 31 C 6.469863 9.704589 11.673154 1.157465 9.278299 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945201 2.741994 4.156930 9.416537 2.159467 34 H 4.039387 3.306868 3.916438 11.073488 2.190109 35 H 2.798505 5.294894 7.175592 9.317533 2.829826 36 H 4.063076 5.511919 6.989043 11.063077 2.770564 37 H 3.260638 6.391975 7.985925 10.147336 3.500255 38 H 3.785171 1.939528 4.073111 9.695246 1.941837 39 H 5.283147 3.548269 4.969622 11.525027 2.716206 40 H 7.563693 6.044636 5.772686 15.036534 4.718822 41 H 7.581043 5.292639 5.856669 13.993389 4.713444 42 H 6.381441 3.225870 2.149558 12.822545 4.015818 43 H 3.352698 7.361566 8.691934 7.729671 5.837561 44 H 7.104141 2.100440 2.149791 11.865750 4.966004 45 H 4.102070 8.321250 9.927636 5.627696 7.128939 46 H 2.454153 5.734832 7.876374 5.645876 4.812151 47 H 5.842131 9.705157 11.457019 3.487609 8.911050 48 H 4.846321 7.621502 9.752009 3.488861 7.211355 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442298 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906920 2.534532 3.630152 6.128946 5.435021 22 C 3.915956 4.588348 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557896 7.046801 5.336506 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702267 8.340922 6.600413 4.727599 27 C 5.221932 5.789664 7.053493 5.390223 4.121435 28 C 7.359266 7.823412 9.441741 7.676906 5.974099 29 C 6.582506 7.054541 8.321402 6.660272 5.505285 30 C 7.540191 7.980324 9.436517 7.705971 6.302365 31 C 8.919210 9.304571 10.739043 9.017136 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779307 3.761195 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617405 6.451575 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097121 2.872669 3.943435 6.407553 5.614296 43 H 4.949953 5.468405 7.200697 5.791725 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352825 6.887896 8.610007 6.898678 4.855081 46 H 4.569959 5.179337 6.204820 4.639606 3.714092 47 H 8.297607 8.730577 10.426650 8.647386 6.869668 48 H 7.045078 7.477013 8.566719 6.994231 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158224 2.421363 0.000000 21 C 3.761336 4.310914 6.813594 4.518758 4.991487 22 C 6.653448 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807561 1.474511 9.259003 9.174063 25 C 4.884929 4.335532 7.259158 5.552322 5.060299 26 C 9.119621 9.163915 2.508820 10.482836 10.526053 27 C 8.102192 7.584437 2.482817 9.406193 8.956638 28 C 10.312633 10.156691 3.777598 11.669493 11.532987 29 C 9.421291 8.751578 3.760971 10.708821 10.114370 30 C 10.451525 9.975827 4.268981 11.775850 11.350087 31 C 11.800745 11.197010 5.702743 13.111175 12.562364 32 H 2.730160 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621852 5.458313 5.741267 34 H 2.886230 4.123278 4.772271 4.158205 5.112106 35 H 4.556616 3.852615 4.095674 5.578576 5.003825 36 H 3.369192 3.012596 5.347121 4.151961 3.854506 37 H 4.537841 4.636414 4.297594 5.499076 5.579846 38 H 4.018976 2.901426 4.941879 5.074517 4.220423 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700256 4.808458 7.077982 4.385758 5.369811 43 H 7.572995 8.342652 2.208950 8.908590 9.588877 44 H 5.769254 4.883561 7.970893 6.332158 5.513935 45 H 9.243947 9.555119 2.738253 10.607663 10.889871 46 H 7.337913 6.623310 2.669538 8.598788 7.985552 47 H 11.244588 11.186990 4.651642 12.609335 12.561417 48 H 9.757915 8.831101 4.627893 10.992493 10.162650 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059411 8.842050 0.000000 24 C 7.796843 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603402 7.941576 0.000000 26 C 8.857978 3.024203 11.097962 1.399389 9.079871 27 C 7.926461 3.767812 9.757186 1.398642 7.711997 28 C 9.884275 4.405457 12.201771 2.419770 9.892981 29 C 9.056026 4.948765 10.991067 2.419813 8.649406 30 C 9.976879 5.208547 12.156857 2.794630 9.699917 31 C 11.201769 6.618676 13.431966 4.228409 10.773484 32 H 4.947222 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839061 6.118455 4.637747 3.873898 34 H 2.645964 4.605467 5.097896 6.031640 4.138473 35 H 6.406647 4.861298 5.736621 4.900056 6.528372 36 H 6.159572 5.777533 4.329359 6.398920 6.583052 37 H 7.008455 4.625880 5.935975 5.362747 7.594564 38 H 3.697151 5.684936 5.120541 5.623555 3.160194 39 H 4.698345 7.295133 3.367642 7.440017 4.283000 40 H 5.025325 8.494582 2.159903 9.968124 6.297053 41 H 5.777245 9.439750 2.140102 9.853659 5.528269 42 H 1.080585 6.936312 5.163067 8.177381 3.149564 43 H 7.617142 1.079287 9.813012 2.940814 8.493909 44 H 3.135119 8.509974 6.189962 8.513124 1.080679 45 H 9.031675 2.727610 11.339834 2.159959 9.481510 46 H 7.302394 4.030906 8.852362 2.142500 6.975333 47 H 10.748527 5.065558 13.191729 3.402125 10.819527 48 H 9.362637 5.889200 11.143604 3.402376 8.723652 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452586 2.452731 1.433779 32 H 6.806698 6.141406 8.073279 7.518855 8.387845 33 H 5.731754 4.917661 6.823753 6.153597 7.008334 34 H 7.067684 6.470553 8.280215 7.775382 8.595848 35 H 6.224299 4.701939 7.166615 5.886411 7.024682 36 H 7.680946 6.375537 8.741113 7.614143 8.715064 37 H 6.504515 5.571570 7.605667 6.821208 7.746791 38 H 6.955605 5.255168 7.803156 6.327490 7.532604 39 H 8.826255 7.037815 9.711301 8.112425 9.396696 40 H 11.132480 10.224396 12.368125 11.554382 12.564776 41 H 11.230631 9.507910 12.165846 10.588792 11.876855 42 H 9.167904 8.470904 10.274664 9.656092 10.499827 43 H 2.913645 4.308264 4.247041 5.307084 5.284611 44 H 9.651614 8.133097 10.353576 8.948798 10.033920 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327275 3.265166 0.000000 34 H 9.959636 2.608903 1.777350 0.000000 35 H 8.271465 3.056879 4.254525 4.738788 0.000000 36 H 9.999290 2.498745 4.718844 4.533597 1.773681 37 H 9.061957 2.475384 4.855802 4.874971 1.772259 38 H 8.700262 4.038326 2.603664 3.470057 3.477680 39 H 10.548649 4.311492 4.531879 4.585638 3.549693 40 H 13.927018 4.477941 6.132911 4.635490 6.447297 41 H 13.026652 5.789063 6.596795 6.113126 5.568042 42 H 11.771212 4.910174 3.575962 2.545159 6.840907 43 H 6.623871 5.149573 4.681482 5.390035 5.915655 44 H 11.009845 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836097 5.939872 7.091043 6.682289 46 H 4.595033 5.574943 4.423439 5.960576 3.854195 47 H 2.673218 8.949867 7.714365 9.121509 8.182262 48 H 2.673265 8.047479 6.637837 8.294746 6.107468 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163258 4.707229 2.416139 0.000000 40 H 4.955245 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428785 7.184709 4.526899 5.369518 4.672754 43 H 6.811778 5.584847 6.680564 8.355613 9.334173 44 H 7.266025 8.341990 3.683774 4.666417 7.111651 45 H 7.984738 6.706456 7.484869 9.329377 11.167901 46 H 5.552091 4.969883 4.337172 6.019870 9.470262 47 H 9.723150 8.514017 8.835220 10.768342 13.269621 48 H 7.863716 7.240178 6.406089 8.085259 11.896572 41 42 43 44 45 41 H 0.000000 42 H 6.244350 0.000000 43 H 10.484357 7.601744 0.000000 44 H 5.792651 4.165204 9.321241 0.000000 45 H 11.664991 9.218040 2.253664 10.135842 0.000000 46 H 8.490711 7.914128 4.778585 7.370202 4.288528 47 H 13.215803 11.090437 4.696737 11.287891 2.452412 48 H 10.533801 10.054252 6.327495 8.902368 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990038179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000598 -0.000002925 -0.000002077 2 9 0.000000415 -0.000002140 -0.000000400 3 9 -0.000000245 0.000001305 0.000000372 4 8 -0.000000292 0.000001385 0.000000571 5 7 0.000000010 -0.000000882 0.000002919 6 7 0.000000187 -0.000000229 -0.000001421 7 7 -0.000000103 0.000000429 0.000003540 8 7 0.000000029 -0.000001019 0.000005122 9 7 -0.000000480 0.000002157 -0.000000606 10 6 -0.000000004 0.000000106 0.000000170 11 6 0.000000120 -0.000000357 -0.000001503 12 6 0.000000185 -0.000001203 0.000001306 13 6 -0.000000099 0.000000421 0.000000179 14 6 -0.000000101 0.000000981 -0.000002659 15 6 0.000000233 -0.000001015 -0.000001513 16 6 0.000000102 -0.000000731 0.000000004 17 6 -0.000000371 0.000001873 0.000000564 18 6 0.000000221 -0.000001152 -0.000001638 19 6 0.000000125 -0.000000447 0.000000012 20 6 -0.000000450 0.000002182 0.000000626 21 6 0.000000179 -0.000001717 0.000003874 22 6 0.000000590 -0.000002623 -0.000001934 23 6 -0.000000215 0.000001030 0.000000267 24 6 0.000000158 -0.000000439 -0.000001384 25 6 -0.000000259 0.000000302 0.000005019 26 6 0.000000266 -0.000001296 -0.000001726 27 6 -0.000000214 0.000001087 -0.000000870 28 6 0.000000122 -0.000000682 -0.000001367 29 6 -0.000000434 0.000001771 -0.000000722 30 6 -0.000000206 0.000000916 -0.000001026 31 6 0.000000003 0.000001716 -0.000000903 32 1 0.000000301 -0.000001248 -0.000001866 33 1 0.000000216 -0.000001342 0.000001364 34 1 0.000000394 -0.000002319 0.000000975 35 1 -0.000000289 0.000001920 -0.000002290 36 1 -0.000000184 0.000001473 -0.000002592 37 1 -0.000000004 0.000000659 -0.000003804 38 1 -0.000000329 0.000001504 0.000001731 39 1 -0.000000539 0.000002764 0.000000787 40 1 0.000000257 -0.000001366 -0.000000249 41 1 -0.000000663 0.000003325 0.000000864 42 1 0.000000396 -0.000002772 0.000003485 43 1 0.000000742 -0.000003557 -0.000002161 44 1 -0.000000403 0.000001175 0.000005828 45 1 0.000000532 -0.000002437 -0.000002167 46 1 -0.000000288 0.000001710 -0.000000620 47 1 0.000000329 -0.000001240 -0.000001780 48 1 -0.000000535 0.000002946 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005828 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000041 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.00D-11 DEPred=-8.53D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.47741169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65849 0.34151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 -0.00000 2.60862 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 0.00000 -0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 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-3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 0.00000 0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.493392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742081 2.564956 2 9 0 -3.544093 -1.096325 1.742061 3 9 0 -7.012064 -1.095457 -1.396308 4 8 0 -0.865234 0.259275 -1.277707 5 7 0 -2.115875 2.041380 0.698021 6 7 0 1.541444 -1.027593 0.241451 7 7 0 -1.825214 2.732967 -0.428542 8 7 0 -3.466576 3.760629 0.715371 9 7 0 8.631470 0.989055 -1.646315 10 6 0 -1.554565 -0.222008 -0.147394 11 6 0 -0.891108 -1.573624 0.259082 12 6 0 -1.418867 0.803648 1.001179 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807393 -2.533714 -0.931453 15 6 0 0.474804 -1.398865 0.874055 16 6 0 -3.958746 -0.882453 0.470404 17 6 0 -3.520400 -0.262408 -1.771218 18 6 0 2.647328 -0.984035 1.066486 19 6 0 -5.295153 -1.103967 0.198062 20 6 0 -4.854918 -0.471501 -2.097407 21 6 0 -3.096831 2.668742 1.361341 22 6 0 2.403779 -1.338306 2.362189 23 6 0 -5.719128 -0.888641 -1.101629 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662902 3.751180 -0.373848 26 6 0 5.124082 -0.627862 1.248172 27 6 0 4.002232 -0.102831 -0.818214 28 6 0 6.330482 -0.227827 0.702100 29 6 0 5.204177 0.298842 -1.375163 30 6 0 6.375561 0.238885 -0.615460 31 6 0 7.623713 0.653812 -1.186139 32 1 0 -1.536247 -2.013696 1.023178 33 1 0 -0.361595 1.030402 1.145505 34 1 0 -1.833009 0.414632 1.929559 35 1 0 -0.149578 -2.126529 -1.698757 36 1 0 -1.795148 -2.698583 -1.365887 37 1 0 -0.410386 -3.497908 -0.606878 38 1 0 -1.056862 1.213270 -1.356940 39 1 0 -2.821395 0.056179 -2.533925 40 1 0 -5.975928 -1.431736 0.973048 41 1 0 -5.224422 -0.316780 -3.103697 42 1 0 -3.499204 2.303502 2.295343 43 1 0 3.089953 -1.379089 3.194273 44 1 0 -2.689083 4.508828 -1.144012 45 1 0 5.108137 -0.995774 2.267448 46 1 0 3.089279 -0.059067 -1.398375 47 1 0 7.239643 -0.277964 1.289821 48 1 0 5.240095 0.660212 -2.396374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099200 3.602086 6.180504 2.939984 0.000000 6 N 2.557090 5.302759 8.709154 3.123455 4.796148 7 N 5.967289 4.725415 6.518959 2.786000 1.353484 8 N 7.173805 4.964887 6.372695 4.795709 2.186438 9 N 9.345743 12.809147 15.783785 9.531833 11.050282 10 C 3.869018 2.879704 5.666304 1.408693 2.480468 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690728 2.945401 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386127 2.814965 5.029791 15 C 1.746878 4.122681 7.829419 3.029060 4.310208 16 C 5.222990 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402176 5.654822 19 C 6.521438 2.334567 2.343047 4.864207 4.500108 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973844 3.810606 6.091212 4.213090 1.340094 22 C 1.716314 5.985007 10.141173 5.146606 5.883792 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130766 5.192951 6.600622 25 C 7.102590 5.362078 6.591701 4.030134 2.090827 26 C 4.703768 8.694863 12.429721 6.560410 7.735923 27 C 4.972219 8.030508 11.074034 4.902497 6.657916 28 C 6.076777 9.967098 13.534387 7.478985 8.745871 29 C 6.288669 9.391262 12.295571 6.070322 7.804979 30 C 6.760816 10.283007 13.476598 7.271045 8.779448 31 C 8.190626 11.677210 14.741441 8.498604 10.016735 32 H 2.769236 2.321597 6.056538 3.303139 4.109178 33 H 3.306466 3.873905 7.430264 2.592343 2.073600 34 H 3.422978 2.290405 6.337537 3.353696 2.059856 35 H 4.374095 4.941992 6.946100 2.526164 5.194452 36 H 4.778499 3.909653 5.457761 3.101844 5.179752 37 H 3.805960 4.594044 7.069450 3.843607 5.940973 38 H 5.231913 4.596124 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916775 2.572489 2.607779 5.834776 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871816 3.444845 6.125471 4.887060 2.129260 43 H 2.452043 6.797017 11.099758 6.190827 6.710553 44 H 8.040142 6.362248 7.082360 4.626338 3.132084 45 H 4.433534 8.668751 12.662240 7.058642 7.992106 46 H 4.901233 7.412144 10.154371 3.969140 5.991693 47 H 6.775762 10.824196 14.525659 8.518795 9.656879 48 H 7.110883 9.867828 12.417645 6.219904 8.098963 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670822 12.634156 0.000000 10 C 3.222645 2.980634 4.501283 10.366714 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562874 2.435465 3.608121 10.394849 1.545835 13 C 4.666825 3.413787 4.407097 11.812876 1.534895 14 C 3.026738 5.387654 7.028659 10.100152 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293172 4.675516 12.903355 2.568647 17 C 5.500783 3.694416 4.729783 12.216780 2.550087 18 C 1.380420 6.004569 7.746931 6.860199 4.439605 19 C 6.837162 5.211063 5.222604 14.203285 3.858652 20 C 6.833224 4.715171 5.267840 13.572744 3.841501 21 C 6.035780 2.196546 1.321441 12.223764 3.607118 22 C 2.310345 6.499832 7.948095 7.763301 4.817947 23 C 7.385058 5.360192 5.476421 14.483166 4.324182 24 C 2.458987 6.711193 8.584840 5.385873 5.546773 25 C 6.394669 1.319648 1.353654 11.696639 4.131092 26 C 3.742801 7.899320 9.661373 4.826412 6.834958 27 C 2.834352 6.492513 8.547590 4.827817 5.598410 28 C 4.877161 8.749858 10.577821 3.505767 7.930677 29 C 4.217639 7.498893 9.567458 3.506602 6.889071 30 C 5.070201 8.573686 10.537620 2.591244 7.957286 31 C 6.469863 9.704589 11.673156 1.157465 9.278299 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945202 2.741994 4.156930 9.416538 2.159467 34 H 4.039388 3.306868 3.916438 11.073489 2.190109 35 H 2.798504 5.294894 7.175592 9.317533 2.829826 36 H 4.063076 5.511919 6.989043 11.063077 2.770564 37 H 3.260638 6.391975 7.985925 10.147336 3.500255 38 H 3.785170 1.939528 4.073111 9.695246 1.941837 39 H 5.283147 3.548269 4.969621 11.525026 2.716206 40 H 7.563693 6.044637 5.772686 15.036534 4.718822 41 H 7.581043 5.292640 5.856669 13.993388 4.713444 42 H 6.381442 3.225870 2.149558 12.822547 4.015818 43 H 3.352698 7.361566 8.691934 7.729671 5.837561 44 H 7.104141 2.100440 2.149791 11.865751 4.966004 45 H 4.102069 8.321252 9.927639 5.627696 7.128939 46 H 2.454153 5.734830 7.876372 5.645876 4.812151 47 H 5.842131 9.705159 11.457022 3.487609 8.911050 48 H 4.846321 7.621500 9.752008 3.488861 7.211354 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172158 21 C 4.906920 2.534532 3.630151 6.128946 5.435021 22 C 3.915956 4.588348 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557896 7.046801 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702269 8.340922 6.600412 4.727599 27 C 5.221932 5.789664 7.053493 5.390224 4.121435 28 C 7.359265 7.823413 9.441741 7.676905 5.974099 29 C 6.582506 7.054541 8.321401 6.660273 5.505285 30 C 7.540191 7.980325 9.436517 7.705971 6.302365 31 C 8.919210 9.304572 10.739043 9.017136 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779307 3.761195 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097120 2.872669 3.943434 6.407552 5.614297 43 H 4.949953 5.468405 7.200697 5.791725 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998829 45 H 6.352825 6.887898 8.610008 6.898676 4.855080 46 H 4.569960 5.179336 6.204819 4.639607 3.714092 47 H 8.297606 8.730579 10.426650 8.647385 6.869668 48 H 7.045078 7.477013 8.566718 6.994232 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761336 4.310913 6.813595 4.518757 4.991486 22 C 6.653449 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807560 1.474511 9.259003 9.174063 25 C 4.884929 4.335532 7.259158 5.552322 5.060299 26 C 9.119621 9.163915 2.508820 10.482837 10.526053 27 C 8.102192 7.584436 2.482817 9.406193 8.956638 28 C 10.312634 10.156691 3.777598 11.669493 11.532987 29 C 9.421291 8.751577 3.760971 10.708821 10.114369 30 C 10.451526 9.975826 4.268981 11.775850 11.350087 31 C 11.800746 11.197010 5.702743 13.111175 12.562363 32 H 2.730160 3.848704 4.308639 3.954466 4.809366 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123278 4.772272 4.158205 5.112105 35 H 4.556615 3.852614 4.095674 5.578575 5.003825 36 H 3.369191 3.012596 5.347121 4.151961 3.854505 37 H 4.537841 4.636414 4.297594 5.499076 5.579846 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700255 4.808457 7.077983 4.385757 5.369810 43 H 7.572995 8.342652 2.208950 8.908590 9.588877 44 H 5.769254 4.883561 7.970893 6.332158 5.513935 45 H 9.243948 9.555119 2.738253 10.607663 10.889871 46 H 7.337912 6.623309 2.669538 8.598787 7.985551 47 H 11.244589 11.186990 4.651642 12.609336 12.561417 48 H 9.757915 8.831100 4.627893 10.992492 10.162650 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059410 8.842051 0.000000 24 C 7.796844 2.536422 9.799524 0.000000 25 C 2.090657 7.685052 5.603402 7.941576 0.000000 26 C 8.857980 3.024203 11.097962 1.399389 9.079872 27 C 7.926460 3.767812 9.757185 1.398642 7.711996 28 C 9.884277 4.405456 12.201771 2.419770 9.892983 29 C 9.056026 4.948765 10.991066 2.419813 8.649405 30 C 9.976881 5.208547 12.156857 2.794630 9.699918 31 C 11.201771 6.618676 13.431966 4.228409 10.773484 32 H 4.947222 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839061 6.118455 4.637748 3.873898 34 H 2.645964 4.605468 5.097896 6.031641 4.138473 35 H 6.406647 4.861298 5.736621 4.900056 6.528373 36 H 6.159571 5.777533 4.329359 6.398920 6.583053 37 H 7.008455 4.625880 5.935975 5.362746 7.594564 38 H 3.697151 5.684936 5.120541 5.623555 3.160194 39 H 4.698345 7.295133 3.367642 7.440016 4.283000 40 H 5.025324 8.494582 2.159903 9.968124 6.297054 41 H 5.777244 9.439750 2.140102 9.853659 5.528269 42 H 1.080585 6.936314 5.163066 8.177383 3.149564 43 H 7.617143 1.079287 9.813013 2.940814 8.493909 44 H 3.135119 8.509974 6.189963 8.513124 1.080679 45 H 9.031678 2.727610 11.339834 2.159959 9.481512 46 H 7.302392 4.030906 8.852361 2.142500 6.975330 47 H 10.748530 5.065558 13.191729 3.402125 10.819529 48 H 9.362636 5.889200 11.143603 3.402376 8.723650 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806698 6.141407 8.073279 7.518855 8.387845 33 H 5.731756 4.917661 6.823755 6.153597 7.008335 34 H 7.067686 6.470553 8.280216 7.775383 8.595849 35 H 6.224298 4.701940 7.166614 5.886411 7.024682 36 H 7.680945 6.375537 8.741113 7.614144 8.715063 37 H 6.504514 5.571571 7.605665 6.821209 7.746791 38 H 6.955605 5.255167 7.803156 6.327489 7.532604 39 H 8.826255 7.037814 9.711301 8.112424 9.396695 40 H 11.132480 10.224396 12.368125 11.554382 12.564776 41 H 11.230631 9.507910 12.165845 10.588791 11.876855 42 H 9.167907 8.470905 10.274667 9.656092 10.499829 43 H 2.913645 4.308264 4.247041 5.307083 5.284611 44 H 9.651615 8.133096 10.353578 8.948797 10.033920 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327276 3.265165 0.000000 34 H 9.959637 2.608903 1.777350 0.000000 35 H 8.271465 3.056879 4.254526 4.738788 0.000000 36 H 9.999290 2.498745 4.718844 4.533597 1.773681 37 H 9.061957 2.475384 4.855802 4.874970 1.772259 38 H 8.700261 4.038326 2.603664 3.470057 3.477680 39 H 10.548648 4.311492 4.531879 4.585638 3.549693 40 H 13.927018 4.477941 6.132911 4.635490 6.447296 41 H 13.026651 5.789063 6.596795 6.113126 5.568041 42 H 11.771214 4.910174 3.575962 2.545159 6.840907 43 H 6.623871 5.149573 4.681482 5.390036 5.915655 44 H 11.009845 6.969151 4.770591 5.190581 7.126345 45 H 4.580013 6.836096 5.939875 7.091045 6.682287 46 H 4.595033 5.574943 4.423437 5.960575 3.854196 47 H 2.673218 8.949867 7.714368 9.121512 8.182261 48 H 2.673265 8.047480 6.637837 8.294745 6.107469 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163259 4.707229 2.416140 0.000000 40 H 4.955244 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428784 7.184709 4.526899 5.369517 4.672753 43 H 6.811778 5.584846 6.680564 8.355613 9.334174 44 H 7.266025 8.341990 3.683774 4.666418 7.111652 45 H 7.984737 6.706454 7.484870 9.329377 11.167902 46 H 5.552092 4.969885 4.337170 6.019869 9.470261 47 H 9.723149 8.514015 8.835220 10.768341 13.269621 48 H 7.863717 7.240179 6.406088 8.085258 11.896572 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484357 7.601746 0.000000 44 H 5.792651 4.165204 9.321241 0.000000 45 H 11.664991 9.218044 2.253664 10.135845 0.000000 46 H 8.490710 7.914127 4.778585 7.370199 4.288528 47 H 13.215802 11.090441 4.696737 11.287893 2.452412 48 H 10.533799 10.054251 6.327495 8.902366 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989910848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3248 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 1 cycles NFock= 1 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 0.000000659 -0.000002969 -0.000002056 2 9 0.000000428 -0.000002154 -0.000000369 3 9 -0.000000266 0.000001322 0.000000379 4 8 -0.000000292 0.000001368 0.000000586 5 7 0.000000090 -0.000000854 0.000002815 6 7 0.000000286 -0.000000169 -0.000001472 7 7 -0.000000291 0.000000490 0.000003431 8 7 0.000000050 -0.000000954 0.000005215 9 7 -0.000000405 0.000002205 -0.000000609 10 6 -0.000000077 0.000000068 0.000000173 11 6 0.000000052 -0.000000333 -0.000001568 12 6 0.000000226 -0.000001307 0.000001318 13 6 -0.000000078 0.000000418 0.000000181 14 6 -0.000000106 0.000000990 -0.000002651 15 6 0.000000142 -0.000001048 -0.000001481 16 6 0.000000132 -0.000000707 -0.000000083 17 6 -0.000000333 0.000001859 0.000000618 18 6 0.000000279 -0.000001155 -0.000001541 19 6 0.000000102 -0.000000442 0.000000014 20 6 -0.000000452 0.000002188 0.000000615 21 6 0.000000117 -0.000001629 0.000003993 22 6 0.000000561 -0.000002606 -0.000001992 23 6 -0.000000206 0.000001021 0.000000295 24 6 0.000000167 -0.000000453 -0.000001368 25 6 -0.000000119 0.000000126 0.000004957 26 6 0.000000183 -0.000001196 -0.000001731 27 6 -0.000000184 0.000000965 -0.000000847 28 6 0.000000109 -0.000000561 -0.000001382 29 6 -0.000000351 0.000001687 -0.000000746 30 6 -0.000000143 0.000000937 -0.000001051 31 6 -0.000000193 0.000001635 -0.000000844 32 1 0.000000307 -0.000001256 -0.000001859 33 1 0.000000233 -0.000001330 0.000001363 34 1 0.000000391 -0.000002313 0.000000995 35 1 -0.000000283 0.000001922 -0.000002293 36 1 -0.000000176 0.000001479 -0.000002587 37 1 0.000000001 0.000000654 -0.000003805 38 1 -0.000000343 0.000001537 0.000001724 39 1 -0.000000553 0.000002760 0.000000776 40 1 0.000000259 -0.000001361 -0.000000246 41 1 -0.000000667 0.000003328 0.000000861 42 1 0.000000419 -0.000002770 0.000003500 43 1 0.000000715 -0.000003559 -0.000002182 44 1 -0.000000428 0.000001177 0.000005836 45 1 0.000000533 -0.000002375 -0.000002155 46 1 -0.000000283 0.000001657 -0.000000656 47 1 0.000000315 -0.000001179 -0.000001763 48 1 -0.000000526 0.000002888 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000088 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 4.91D-11 DEPred=-1.49D-12 R=-3.29D+01 Trust test=-3.29D+01 RLast= 4.95D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.83265409D-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: 0.30508 0.69492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60862 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 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-3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13377 0.00000 -0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D89 -3.03208 -0.00000 -0.00000 0.00000 -0.00000 -3.03208 D90 0.11020 -0.00000 -0.00000 0.00000 -0.00000 0.11020 D91 0.11472 -0.00000 -0.00000 0.00000 -0.00000 0.11472 D92 -3.02618 -0.00000 -0.00000 0.00000 -0.00000 -3.02618 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 D102 0.01305 0.00000 -0.00000 0.00000 0.00000 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D104 -3.12923 -0.00000 -0.00000 0.00000 0.00000 -3.12923 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 0.00000 0.00000 -0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.285861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742087 2.564952 2 9 0 -3.544090 -1.096322 1.742064 3 9 0 -7.012069 -1.095453 -1.396296 4 8 0 -0.865236 0.259271 -1.277713 5 7 0 -2.115871 2.041380 0.698016 6 7 0 1.541444 -1.027594 0.241449 7 7 0 -1.825213 2.732965 -0.428548 8 7 0 -3.466569 3.760631 0.715369 9 7 0 8.631470 0.989064 -1.646306 10 6 0 -1.554565 -0.222010 -0.147398 11 6 0 -0.891108 -1.573627 0.259078 12 6 0 -1.418863 0.803647 1.001174 13 6 0 -3.034125 -0.459186 -0.479893 14 6 0 -0.807394 -2.533716 -0.931458 15 6 0 0.474803 -1.398868 0.874052 16 6 0 -3.958745 -0.882451 0.470407 17 6 0 -3.520404 -0.262410 -1.771217 18 6 0 2.647327 -0.984038 1.066485 19 6 0 -5.295154 -1.103963 0.198069 20 6 0 -4.854924 -0.471502 -2.097402 21 6 0 -3.096823 2.668744 1.361339 22 6 0 2.403778 -1.338311 2.362187 23 6 0 -5.719132 -0.888638 -1.101621 24 6 0 3.943463 -0.568811 0.499212 25 6 0 -2.662900 3.751179 -0.373853 26 6 0 5.124080 -0.627863 1.248175 27 6 0 4.002232 -0.102829 -0.818212 28 6 0 6.330480 -0.227825 0.702104 29 6 0 5.204177 0.298847 -1.375159 30 6 0 6.375560 0.238889 -0.615455 31 6 0 7.623713 0.653819 -1.186132 32 1 0 -1.536248 -2.013698 1.023173 33 1 0 -0.361590 1.030400 1.145497 34 1 0 -1.833003 0.414633 1.929555 35 1 0 -0.149577 -2.126531 -1.698761 36 1 0 -1.795148 -2.698583 -1.365892 37 1 0 -0.410388 -3.497910 -0.606882 38 1 0 -1.056863 1.213266 -1.356946 39 1 0 -2.821401 0.056175 -2.533926 40 1 0 -5.975926 -1.431731 0.973057 41 1 0 -5.224430 -0.316782 -3.103691 42 1 0 -3.499194 2.303506 2.295344 43 1 0 3.089951 -1.379095 3.194271 44 1 0 -2.689082 4.508826 -1.144018 45 1 0 5.108135 -0.995776 2.267449 46 1 0 3.089280 -0.059064 -1.398374 47 1 0 7.239641 -0.277963 1.289826 48 1 0 5.240096 0.660219 -2.396370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736611 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099202 3.602085 6.180503 2.939984 0.000000 6 N 2.557090 5.302756 8.709156 3.123457 4.796145 7 N 5.967293 4.725413 6.518956 2.786000 1.353484 8 N 7.173806 4.964887 6.372696 4.795709 2.186438 9 N 9.345742 12.809143 15.783790 9.531836 11.050274 10 C 3.869019 2.879704 5.666303 1.408693 2.480468 11 C 2.834100 3.076585 6.358858 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086970 6.386131 2.814963 5.029791 15 C 1.746878 4.122679 7.829418 3.029063 4.310207 16 C 5.222986 1.354544 3.585071 3.732191 3.463636 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229177 9.969033 4.402179 5.654819 19 C 6.521434 2.334567 2.343047 4.864207 4.500107 20 C 7.398969 4.104898 2.352476 4.138058 4.650951 21 C 5.973844 3.810606 6.091213 4.213091 1.340094 22 C 1.716314 5.985001 10.141171 5.146610 5.883791 23 C 7.483046 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608311 11.130767 5.192954 6.600618 25 C 7.102592 5.362077 6.591700 4.030134 2.090827 26 C 4.703768 8.694857 12.429721 6.560413 7.735918 27 C 4.972219 8.030505 11.074037 4.902500 6.657910 28 C 6.076777 9.967092 13.534388 7.478989 8.745865 29 C 6.288669 9.391259 12.295576 6.070325 7.804971 30 C 6.760816 10.283002 13.476602 7.271048 8.779441 31 C 8.190626 11.677206 14.741446 8.498607 10.016728 32 H 2.769235 2.321597 6.056536 3.303138 4.109179 33 H 3.306470 3.873905 7.430264 2.592343 2.073600 34 H 3.422977 2.290405 6.337536 3.353696 2.059856 35 H 4.374093 4.941995 6.946107 2.526163 5.194452 36 H 4.778498 3.909659 5.457767 3.101840 5.179752 37 H 3.805958 4.594046 7.069453 3.843606 5.940973 38 H 5.231916 4.596124 6.387191 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916770 2.572489 2.607778 5.834776 5.199824 41 H 8.356733 5.187733 2.591753 4.761155 5.447664 42 H 5.871815 3.444846 6.125473 4.887061 2.129260 43 H 2.452043 6.797011 11.099755 6.190831 6.710553 44 H 8.040145 6.362247 7.082358 4.626338 3.132084 45 H 4.433534 8.668744 12.662239 7.058646 7.992102 46 H 4.901233 7.412142 10.154376 3.969143 5.991687 47 H 6.775762 10.824190 14.525660 8.518798 9.656873 48 H 7.110883 9.867825 12.417651 6.219906 8.098955 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944918 2.249154 0.000000 9 N 7.609139 10.670817 12.634146 0.000000 10 C 3.222645 2.980633 4.501284 10.366713 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562870 2.435466 3.608121 10.394842 1.545835 13 C 4.666825 3.413786 4.407098 11.812877 1.534895 14 C 3.026740 5.387653 7.028660 10.100155 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506865 4.293171 4.675517 12.903355 2.568647 17 C 5.500785 3.694415 4.729785 12.216785 2.550087 18 C 1.380420 6.004569 7.746927 6.860200 4.439605 19 C 6.837162 5.211061 5.222604 14.203286 3.858652 20 C 6.833226 4.715170 5.267842 13.572750 3.841501 21 C 6.035776 2.196546 1.321441 12.223752 3.607119 22 C 2.310345 6.499835 7.948093 7.763301 4.817948 23 C 7.385059 5.360190 5.476422 14.483170 4.324182 24 C 2.458987 6.711191 8.584834 5.385873 5.546773 25 C 6.394667 1.319648 1.353654 11.696632 4.131092 26 C 3.742801 7.899319 9.661367 4.826412 6.834957 27 C 2.834352 6.492509 8.547583 4.827817 5.598409 28 C 4.877161 8.749856 10.577813 3.505768 7.930676 29 C 4.217639 7.498888 9.567450 3.506602 6.889070 30 C 5.070201 8.573682 10.537612 2.591244 7.957285 31 C 6.469863 9.704585 11.673146 1.157465 9.278299 32 H 3.325008 4.972103 6.096209 10.932757 2.140261 33 H 2.945196 2.741995 4.156929 9.416528 2.159467 34 H 4.039382 3.306868 3.916438 11.073480 2.190108 35 H 2.798505 5.294893 7.175593 9.317536 2.829826 36 H 4.063077 5.511917 6.989044 11.063079 2.770563 37 H 3.260641 6.391974 7.985926 10.147341 3.500255 38 H 3.785171 1.939527 4.073111 9.695246 1.941837 39 H 5.283150 3.548268 4.969623 11.525033 2.716206 40 H 7.563692 6.044635 5.772685 15.036534 4.718822 41 H 7.581046 5.292638 5.856671 13.993397 4.713444 42 H 6.381437 3.225870 2.149558 12.822533 4.015819 43 H 3.352698 7.361569 8.691933 7.729670 5.837562 44 H 7.104140 2.100440 2.149791 11.865746 4.966003 45 H 4.102069 8.321251 9.927634 5.627696 7.128939 46 H 2.454153 5.734826 7.876365 5.645876 4.812150 47 H 5.842131 9.705157 11.457014 3.487609 8.911050 48 H 4.846321 7.621495 9.751999 3.488861 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076674 0.000000 15 C 1.508127 2.907440 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823992 4.481737 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676961 4.442295 5.911485 4.281165 2.220129 19 C 4.429438 4.394267 2.446961 4.843554 5.816900 20 C 4.741256 4.799342 2.435528 4.689846 6.172158 21 C 4.906920 2.534532 3.630153 6.128947 5.435019 22 C 3.915956 4.588347 6.198473 4.752758 2.437038 23 C 5.062659 5.077192 2.789307 5.182703 6.521384 24 C 4.943723 5.557891 7.046801 5.336507 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702264 8.340922 6.600413 4.727599 27 C 5.221932 5.789658 7.053494 5.390226 4.121435 28 C 7.359265 7.823407 9.441741 7.676907 5.974099 29 C 6.582506 7.054534 8.321403 6.660275 5.505285 30 C 7.540191 7.980318 9.436518 7.705973 6.302365 31 C 8.919211 9.304565 10.739044 9.017139 7.717823 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149145 2.583521 34 H 2.762396 1.088455 2.830493 4.234386 3.119109 35 H 2.165341 4.181707 3.547717 1.089622 2.745671 36 H 2.173325 4.243843 2.708313 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717113 38 H 3.225799 2.420653 2.734206 3.779306 3.761197 39 H 3.766052 3.875920 2.128356 3.651255 4.959478 40 H 5.136660 5.075877 3.422148 5.617409 6.451573 41 H 5.627215 5.708556 3.420823 5.398482 7.033819 42 H 5.097121 2.872669 3.943437 6.407554 5.614294 43 H 4.949952 5.468404 7.200696 5.791725 3.496113 44 H 6.495969 4.465831 5.024068 7.292690 6.998830 45 H 6.352825 6.887894 8.610007 6.898677 4.855080 46 H 4.569960 5.179330 6.204820 4.639610 3.714092 47 H 8.297607 8.730573 10.426650 8.647387 6.869668 48 H 7.045078 7.477005 8.566720 6.994234 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827460 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761337 4.310915 6.813590 4.518758 4.991488 22 C 6.653445 7.303323 1.365162 8.000742 8.563179 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908482 7.807563 1.474511 9.259002 9.174066 25 C 4.884928 4.335532 7.259157 5.552320 5.060299 26 C 9.119619 9.163918 2.508820 10.482835 10.526056 27 C 8.102191 7.584441 2.482817 9.406193 8.956643 28 C 10.312632 10.156694 3.777598 11.669491 11.532990 29 C 9.421291 8.751582 3.760971 10.708822 10.114375 30 C 10.451524 9.975831 4.268981 11.775850 11.350092 31 C 11.800745 11.197015 5.702743 13.111175 12.562369 32 H 2.730158 3.848702 4.308639 3.954465 4.809363 33 H 4.129681 4.489619 3.621848 5.458312 5.741267 34 H 2.886229 4.123278 4.772266 4.158204 5.112105 35 H 4.556620 3.852619 4.095674 5.578581 5.003831 36 H 3.369197 3.012596 5.347121 4.151967 3.854507 37 H 4.537843 4.636414 4.297596 5.499079 5.579847 38 H 4.018976 2.901426 4.941881 5.074518 4.220424 39 H 3.346728 1.082510 6.629629 3.863828 2.145742 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395037 1.083093 42 H 3.700257 4.808460 7.077976 4.385759 5.369813 43 H 7.572992 8.342652 2.208950 8.908586 9.588877 44 H 5.769253 4.883561 7.970893 6.332156 5.513934 45 H 9.243945 9.555121 2.738253 10.607660 10.889873 46 H 7.337913 6.623314 2.669538 8.598789 7.985556 47 H 11.244586 11.186993 4.651642 12.609334 12.561420 48 H 9.757915 8.831105 4.627893 10.992494 10.162656 21 22 23 24 25 21 C 0.000000 22 C 6.878575 0.000000 23 C 5.059411 8.842049 0.000000 24 C 7.796837 2.536422 9.799525 0.000000 25 C 2.090657 7.685053 5.603401 7.941574 0.000000 26 C 8.857972 3.024203 11.097963 1.399389 9.079870 27 C 7.926452 3.767812 9.757188 1.398642 7.711991 28 C 9.884268 4.405456 12.201772 2.419770 9.892979 29 C 9.056017 4.948765 10.991070 2.419813 8.649399 30 C 9.976871 5.208547 12.156860 2.794630 9.699913 31 C 11.201760 6.618676 13.431970 4.228409 10.773478 32 H 4.947223 4.215792 4.824627 5.691174 6.037784 33 H 3.195662 3.839061 6.118455 4.637742 3.873898 34 H 2.645964 4.605463 5.097895 6.031634 4.138473 35 H 6.406647 4.861297 5.736627 4.900057 6.528372 36 H 6.159574 5.777533 4.329364 6.398921 6.583051 37 H 7.008456 4.625880 5.935977 5.362749 7.594564 38 H 3.697151 5.684939 5.120541 5.623557 3.160194 39 H 4.698347 7.295135 3.367642 7.440021 4.283001 40 H 5.025325 8.494578 2.159903 9.968122 6.297052 41 H 5.777246 9.439751 2.140102 9.853664 5.528269 42 H 1.080585 6.936308 5.163069 8.177373 3.149564 43 H 7.617139 1.079287 9.813010 2.940814 8.493910 44 H 3.135119 8.509976 6.189961 8.513123 1.080679 45 H 9.031671 2.727609 11.339833 2.159959 9.481510 46 H 7.302385 4.030906 8.852365 2.142500 6.975325 47 H 10.748521 5.065558 13.191730 3.402125 10.819525 48 H 9.362626 5.889200 11.143608 3.402376 8.723643 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073279 7.518855 8.387846 33 H 5.731750 4.917652 6.823748 6.153588 7.008326 34 H 7.067679 6.470545 8.280208 7.775374 8.595840 35 H 6.224299 4.701942 7.166616 5.886413 7.024684 36 H 7.680946 6.375539 8.741114 7.614146 8.715065 37 H 6.504517 5.571575 7.605669 6.821213 7.746795 38 H 6.955607 5.255167 7.803158 6.327489 7.532605 39 H 8.826259 7.037820 9.711306 8.112430 9.396702 40 H 11.132477 10.224396 12.368122 11.554381 12.564775 41 H 11.230635 9.507916 12.165851 10.588799 11.876862 42 H 9.167897 8.470895 10.274655 9.656081 10.499817 43 H 2.913644 4.308263 4.247040 5.307083 5.284611 44 H 9.651614 8.133092 10.353576 8.948793 10.033916 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327267 3.265168 0.000000 34 H 9.959628 2.608904 1.777350 0.000000 35 H 8.271467 3.056879 4.254523 4.738788 0.000000 36 H 9.999292 2.498746 4.718843 4.533599 1.773681 37 H 9.061962 2.475384 4.855801 4.874970 1.772259 38 H 8.700262 4.038326 2.603664 3.470057 3.477679 39 H 10.548655 4.311490 4.531879 4.585638 3.549696 40 H 13.927017 4.477940 6.132911 4.635489 6.447302 41 H 13.026660 5.789061 6.596795 6.113126 5.568047 42 H 11.771202 4.910176 3.575961 2.545159 6.840908 43 H 6.623871 5.149572 4.681483 5.390032 5.915654 44 H 11.009841 6.969151 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939871 7.091038 6.682288 46 H 4.595033 5.574943 4.423428 5.960568 3.854199 47 H 2.673218 8.949866 7.714361 9.121503 8.182262 48 H 2.673265 8.047480 6.637826 8.294737 6.107472 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980918 4.814116 0.000000 39 H 3.163256 4.707228 2.416140 0.000000 40 H 4.955251 6.143332 6.051620 4.946092 0.000000 41 H 4.522488 6.287180 4.770825 2.497654 4.292754 42 H 6.428788 7.184711 4.526900 5.369520 4.672755 43 H 6.811778 5.584846 6.680567 8.355615 9.334168 44 H 7.266023 8.341989 3.683774 4.666418 7.111650 45 H 7.984737 6.706456 7.484872 9.329380 11.167897 46 H 5.552094 4.969889 4.337170 6.019875 9.470262 47 H 9.723150 8.514018 8.835223 10.768347 13.269618 48 H 7.863719 7.240184 6.406088 8.085265 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244352 0.000000 43 H 10.484358 7.601740 0.000000 44 H 5.792650 4.165204 9.321244 0.000000 45 H 11.664994 9.218034 2.253663 10.135845 0.000000 46 H 8.490718 7.914118 4.778585 7.370195 4.288528 47 H 13.215808 11.090429 4.696737 11.287891 2.452412 48 H 10.533809 10.054240 6.327495 8.902361 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990763971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3055 1940. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000682 -0.000002899 -0.000001967 2 9 0.000000410 -0.000002165 -0.000000366 3 9 -0.000000255 0.000001293 0.000000338 4 8 -0.000000244 0.000001401 0.000000619 5 7 0.000000178 -0.000000845 0.000002716 6 7 0.000000250 -0.000000286 -0.000001494 7 7 -0.000000206 0.000000657 0.000003571 8 7 -0.000000072 -0.000001030 0.000005175 9 7 -0.000000315 0.000002178 -0.000000703 10 6 -0.000000110 0.000000069 0.000000144 11 6 0.000000056 -0.000000375 -0.000001589 12 6 0.000000225 -0.000001360 0.000001352 13 6 -0.000000072 0.000000419 0.000000260 14 6 -0.000000119 0.000001012 -0.000002620 15 6 0.000000134 -0.000000984 -0.000001549 16 6 0.000000190 -0.000000685 -0.000000099 17 6 -0.000000361 0.000001881 0.000000586 18 6 0.000000341 -0.000001107 -0.000001474 19 6 0.000000062 -0.000000475 -0.000000030 20 6 -0.000000412 0.000002200 0.000000599 21 6 -0.000000082 -0.000001598 0.000003957 22 6 0.000000537 -0.000002617 -0.000002061 23 6 -0.000000216 0.000001007 0.000000346 24 6 0.000000141 -0.000000454 -0.000001356 25 6 0.000000039 0.000000052 0.000004943 26 6 0.000000188 -0.000001263 -0.000001769 27 6 -0.000000167 0.000001054 -0.000000797 28 6 0.000000155 -0.000000590 -0.000001551 29 6 -0.000000271 0.000001753 -0.000000691 30 6 -0.000000055 0.000000941 -0.000001061 31 6 -0.000000469 0.000001587 -0.000000675 32 1 0.000000296 -0.000001263 -0.000001843 33 1 0.000000233 -0.000001329 0.000001357 34 1 0.000000382 -0.000002302 0.000001006 35 1 -0.000000282 0.000001915 -0.000002301 36 1 -0.000000186 0.000001474 -0.000002588 37 1 0.000000010 0.000000654 -0.000003806 38 1 -0.000000350 0.000001547 0.000001709 39 1 -0.000000564 0.000002781 0.000000774 40 1 0.000000267 -0.000001374 -0.000000245 41 1 -0.000000656 0.000003329 0.000000867 42 1 0.000000402 -0.000002809 0.000003491 43 1 0.000000710 -0.000003558 -0.000002175 44 1 -0.000000427 0.000001193 0.000005865 45 1 0.000000543 -0.000002405 -0.000002161 46 1 -0.000000299 0.000001696 -0.000000651 47 1 0.000000299 -0.000001221 -0.000001781 48 1 -0.000000540 0.000002901 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000060 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.18D-12 DEPred=-3.29D-12 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.80942458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87246 0.12754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 -0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 0.00000 0.00000 1.91780 A19 1.90010 0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 -0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 -0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.493423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742054 2.564964 2 9 0 -3.544101 -1.096337 1.742053 3 9 0 -7.012053 -1.095469 -1.396337 4 8 0 -0.865230 0.259294 -1.277690 5 7 0 -2.115892 2.041382 0.698038 6 7 0 1.541449 -1.027589 0.241452 7 7 0 -1.825224 2.732979 -0.428516 8 7 0 -3.466609 3.760618 0.715385 9 7 0 8.631480 0.989012 -1.646340 10 6 0 -1.554566 -0.221999 -0.147385 11 6 0 -0.891105 -1.573615 0.259087 12 6 0 -1.418879 0.803652 1.001194 13 6 0 -3.034122 -0.459181 -0.479894 14 6 0 -0.807389 -2.533702 -0.931450 15 6 0 0.474807 -1.398853 0.874059 16 6 0 -3.958746 -0.882459 0.470394 17 6 0 -3.520391 -0.262399 -1.771221 18 6 0 2.647332 -0.984025 1.066488 19 6 0 -5.295152 -1.103979 0.198043 20 6 0 -4.854906 -0.471497 -2.097419 21 6 0 -3.096862 2.668730 1.361352 22 6 0 2.403783 -1.338284 2.362193 23 6 0 -5.719120 -0.888647 -1.101648 24 6 0 3.943469 -0.568811 0.499208 25 6 0 -2.662922 3.751184 -0.373825 26 6 0 5.124085 -0.627845 1.248174 27 6 0 4.002241 -0.102859 -0.818227 28 6 0 6.330486 -0.227821 0.702096 29 6 0 5.204187 0.298804 -1.375181 30 6 0 6.375569 0.238864 -0.615473 31 6 0 7.623722 0.653779 -1.186158 32 1 0 -1.536242 -2.013690 1.023183 33 1 0 -0.361609 1.030410 1.145526 34 1 0 -1.833023 0.414630 1.929571 35 1 0 -0.149579 -2.126512 -1.698755 36 1 0 -1.795144 -2.698575 -1.365880 37 1 0 -0.410375 -3.497894 -0.606878 38 1 0 -1.056864 1.213288 -1.356921 39 1 0 -2.821384 0.056197 -2.533922 40 1 0 -5.975928 -1.431756 0.973024 41 1 0 -5.224404 -0.316772 -3.103710 42 1 0 -3.499241 2.303480 2.295348 43 1 0 3.089956 -1.379062 3.194277 44 1 0 -2.689102 4.508837 -1.143983 45 1 0 5.108138 -0.995735 2.267457 46 1 0 3.089290 -0.059107 -1.398392 47 1 0 7.239646 -0.277945 1.289821 48 1 0 5.240107 0.660152 -2.396400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417730 0.000000 3 F 8.736620 4.677199 0.000000 4 O 4.623194 4.258278 6.295466 0.000000 5 N 5.099188 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302767 8.709153 3.123454 4.796164 7 N 5.967275 4.725417 6.518963 2.786002 1.353484 8 N 7.173795 4.964883 6.372686 4.795706 2.186438 9 N 9.345743 12.809163 15.783779 9.531836 11.050321 10 C 3.869012 2.879703 5.666303 1.408693 2.480468 11 C 2.834101 3.076584 6.358857 2.392051 3.842003 12 C 3.690717 2.945402 6.374826 2.407523 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912642 14 C 3.907797 4.086958 6.386117 2.814970 5.029792 15 C 1.746879 4.122687 7.829420 3.029055 4.310211 16 C 5.222994 1.354545 3.585072 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750567 3.657494 18 C 2.535245 6.229193 9.969034 4.402170 5.654834 19 C 6.521445 2.334567 2.343047 4.864207 4.500109 20 C 7.398972 4.104897 2.352476 4.138058 4.650951 21 C 5.973836 3.810601 6.091204 4.213088 1.340094 22 C 1.716314 5.985017 10.141176 5.146595 5.883792 23 C 7.483054 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608328 11.130765 5.192948 6.600644 25 C 7.102576 5.362077 6.591700 4.030133 2.090826 26 C 4.703768 8.694874 12.429720 6.560403 7.735935 27 C 4.972219 8.030523 11.074030 4.902502 6.657956 28 C 6.076778 9.967111 13.534385 7.478981 8.745890 29 C 6.288669 9.391278 12.295566 6.070328 7.805022 30 C 6.760817 10.283021 13.476594 7.271046 8.779481 31 C 8.190627 11.677226 14.741437 8.498606 10.016772 32 H 2.769237 2.321596 6.056543 3.303139 4.109175 33 H 3.306450 3.873907 7.430265 2.592341 2.073600 34 H 3.422972 2.290408 6.337539 3.353696 2.059856 35 H 4.374102 4.941984 6.946082 2.526168 5.194454 36 H 4.778503 3.909638 5.457749 3.101855 5.179752 37 H 3.805970 4.594038 7.069444 3.843610 5.940974 38 H 5.231901 4.596124 6.387189 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333646 3.858011 40 H 6.916783 2.572488 2.607780 5.834775 5.199826 41 H 8.356734 5.187732 2.591752 4.761155 5.447663 42 H 5.871811 3.444836 6.125457 4.887055 2.129260 43 H 2.452042 6.797028 11.099763 6.190815 6.710551 44 H 8.040128 6.362248 7.082361 4.626339 3.132084 45 H 4.433535 8.668760 12.662242 7.058633 7.992106 46 H 4.901233 7.412159 10.154367 3.969152 5.991743 47 H 6.775763 10.824208 14.525657 8.518788 9.656893 48 H 7.110884 9.867844 12.417639 6.219915 8.099016 6 7 8 9 10 6 N 0.000000 7 N 5.091681 0.000000 8 N 6.944939 2.249154 0.000000 9 N 7.609138 10.670857 12.634212 0.000000 10 C 3.222650 2.980636 4.501280 10.366723 0.000000 11 C 2.493145 4.460059 5.940999 10.043771 1.559572 12 C 3.562891 2.435466 3.608121 10.394880 1.545835 13 C 4.666827 3.413790 4.407090 11.812880 1.534895 14 C 3.026733 5.387658 7.028655 10.100140 2.552841 15 C 1.294508 4.904985 6.494619 8.864853 2.558649 16 C 5.506871 4.293175 4.675510 12.903363 2.568646 17 C 5.500781 3.694419 4.729775 12.216775 2.550087 18 C 1.380420 6.004575 7.746947 6.860200 4.439608 19 C 6.837165 5.211067 5.222597 14.203290 3.858651 20 C 6.833221 4.715175 5.267830 13.572736 3.841500 21 C 6.035799 2.196547 1.321441 12.223816 3.607115 22 C 2.310344 6.499826 7.948099 7.763302 4.817945 23 C 7.385058 5.360197 5.476412 14.483163 4.324182 24 C 2.458987 6.711209 8.584868 5.385874 5.546779 25 C 6.394683 1.319648 1.353654 11.696684 4.131091 26 C 3.742802 7.899325 9.661392 4.826413 6.834959 27 C 2.834350 6.492550 8.547639 4.827817 5.598421 28 C 4.877161 8.749870 10.577849 3.505768 7.930681 29 C 4.217638 7.498934 9.567514 3.506602 6.889082 30 C 5.070201 8.573714 10.537666 2.591244 7.957294 31 C 6.469863 9.704622 11.673207 1.157465 9.278309 32 H 3.325008 4.972103 6.096203 10.932756 2.140262 33 H 2.945223 2.741992 4.156932 9.416575 2.159467 34 H 4.039406 3.306868 3.916438 11.073522 2.190110 35 H 2.798502 5.294899 7.175589 9.317523 2.829825 36 H 4.063073 5.511927 6.989037 11.063067 2.770566 37 H 3.260627 6.391979 7.985921 10.147313 3.500256 38 H 3.785175 1.939530 4.073109 9.695260 1.941838 39 H 5.283143 3.548272 4.969613 11.525018 2.716207 40 H 7.563696 6.044641 5.772679 15.036541 4.718821 41 H 7.581038 5.292643 5.856659 13.993375 4.713444 42 H 6.381462 3.225870 2.149558 12.822602 4.015812 43 H 3.352697 7.361556 8.691936 7.729673 5.837558 44 H 7.104154 2.100440 2.149790 11.865796 4.966004 45 H 4.102071 8.321244 9.927644 5.627696 7.128938 46 H 2.454151 5.734880 7.876430 5.645875 4.812166 47 H 5.842131 9.705165 11.457044 3.487610 8.911053 48 H 4.846319 7.621554 9.752077 3.488861 7.211369 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904736 3.076667 0.000000 15 C 1.508127 2.907445 3.876693 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823980 4.481741 17 C 3.571356 3.638557 1.393810 3.636539 4.924494 18 C 3.676962 4.442311 5.911487 4.281162 2.220130 19 C 4.429437 4.394268 2.446961 4.843540 5.816904 20 C 4.741256 4.799342 2.435528 4.689837 6.172156 21 C 4.906918 2.534533 3.630144 6.128941 5.435025 22 C 3.915956 4.588349 6.198474 4.752760 2.437039 23 C 5.062659 5.077193 2.789307 5.182690 6.521385 24 C 4.943723 5.557916 7.046803 5.336500 3.586237 25 C 5.647424 3.482279 4.228027 6.576758 6.158363 26 C 6.168896 6.702280 8.340923 6.600411 4.727599 27 C 5.221930 5.789697 7.053498 5.390209 4.121434 28 C 7.359266 7.823430 9.441743 7.676902 5.974099 29 C 6.582504 7.054575 8.321406 6.660257 5.505284 30 C 7.540191 7.980352 9.436520 7.705961 6.302365 31 C 8.919209 9.304602 10.739047 9.017125 7.717822 32 H 1.092570 2.819871 2.630472 2.149936 2.108217 33 H 2.801265 1.090904 3.464563 4.149150 2.583526 34 H 2.762398 1.088455 2.830495 4.234386 3.119120 35 H 2.165342 4.181712 3.547704 1.089622 2.745673 36 H 2.173325 4.243844 2.708307 1.091592 3.443731 37 H 2.164219 4.701730 4.016708 1.092077 2.717111 38 H 3.225800 2.420653 2.734205 3.779312 3.761192 39 H 3.766054 3.875920 2.128357 3.651255 4.959473 40 H 5.136658 5.075878 3.422148 5.617393 6.451578 41 H 5.627215 5.708556 3.420823 5.398473 7.033815 42 H 5.097116 2.872668 3.943424 6.407544 5.614302 43 H 4.949952 5.468404 7.200697 5.791728 3.496113 44 H 6.495970 4.465832 5.024068 7.292693 6.998830 45 H 6.352827 6.887900 8.610007 6.898682 4.855082 46 H 4.569957 5.179377 6.204826 4.639586 3.714090 47 H 8.297607 8.730591 10.426651 8.647385 6.869668 48 H 7.045075 7.477054 8.566724 6.994211 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633696 6.827455 0.000000 19 C 1.381747 2.781373 7.990722 0.000000 20 C 2.750574 1.389625 8.158221 2.421363 0.000000 21 C 3.761329 4.310905 6.813614 4.518749 4.991477 22 C 6.653454 7.303319 1.365162 8.000752 8.563178 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908490 7.807557 1.474510 9.259008 9.174058 25 C 4.884927 4.335529 7.259167 5.552321 5.060297 26 C 9.119627 9.163910 2.508820 10.482841 10.526048 27 C 8.102199 7.584434 2.482817 9.406197 8.956633 28 C 10.312640 10.156686 3.777598 11.669498 11.532981 29 C 9.421299 8.751574 3.760971 10.708825 10.114363 30 C 10.451533 9.975822 4.268981 11.775854 11.350081 31 C 11.800753 11.197006 5.702743 13.111180 12.562356 32 H 2.730162 3.848709 4.308640 3.954470 4.809371 33 H 4.129682 4.489618 3.621868 5.458314 5.741266 34 H 2.886232 4.123279 4.772288 4.158208 5.112107 35 H 4.556604 3.852603 4.095675 5.578561 5.003810 36 H 3.369178 3.012596 5.347120 4.151945 3.854500 37 H 4.537836 4.636413 4.297588 5.499070 5.579843 38 H 4.018975 2.901424 4.941878 5.074517 4.220422 39 H 3.346728 1.082510 6.629620 3.863828 2.145742 40 H 2.150206 3.863669 8.635382 1.082354 3.406818 41 H 3.833551 2.163827 8.933085 3.395037 1.083093 42 H 3.700244 4.808446 7.078005 4.385744 5.369797 43 H 7.573001 8.342649 2.208949 8.908597 9.588876 44 H 5.769254 4.883560 7.970900 6.332159 5.513935 45 H 9.243953 9.555115 2.738253 10.607669 10.889868 46 H 7.337921 6.623308 2.669537 8.598792 7.985546 47 H 11.244594 11.186984 4.651642 12.609340 12.561411 48 H 9.757923 8.831097 4.627893 10.992496 10.162643 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059401 8.842053 0.000000 24 C 7.796873 2.536422 9.799524 0.000000 25 C 2.090657 7.685049 5.603401 7.941597 0.000000 26 C 8.858001 3.024203 11.097962 1.399388 9.079882 27 C 7.926507 3.767813 9.757184 1.398642 7.712038 28 C 9.884306 4.405457 12.201770 2.419770 9.893002 29 C 9.056079 4.948766 10.991064 2.419813 8.649454 30 C 9.976925 5.208548 12.156855 2.794630 9.699954 31 C 11.201819 6.618677 13.431964 4.228410 10.773526 32 H 4.947216 4.215793 4.824634 5.691174 6.037782 33 H 3.195666 3.839060 6.118456 4.637773 3.873897 34 H 2.645964 4.605474 5.097898 6.031663 4.138472 35 H 6.406644 4.861302 5.736605 4.900053 6.528373 36 H 6.159564 5.777534 4.329347 6.398916 6.583054 37 H 7.008451 4.625881 5.935970 5.362733 7.594565 38 H 3.697149 5.684927 5.120540 5.623559 3.160193 39 H 4.698338 7.295127 3.367642 7.440010 4.282997 40 H 5.025317 8.494591 2.159903 9.968130 6.297053 41 H 5.777235 9.439746 2.140102 9.853651 5.528266 42 H 1.080585 6.936324 5.163053 8.177415 3.149565 43 H 7.617148 1.079287 9.813016 2.940815 8.493903 44 H 3.135118 8.509969 6.189963 8.513142 1.080679 45 H 9.031686 2.727610 11.339835 2.159959 9.481508 46 H 7.302448 4.030907 8.852360 2.142500 6.975385 47 H 10.748553 5.065558 13.191728 3.402125 10.819541 48 H 9.362699 5.889201 11.143600 3.402376 8.723713 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806698 6.141405 8.073279 7.518853 8.387844 33 H 5.731770 4.917703 6.823775 6.153640 7.008368 34 H 7.067702 6.470587 8.280237 7.775418 8.595878 35 H 6.224301 4.701926 7.166614 5.886396 7.024674 36 H 7.680945 6.375526 8.741110 7.614131 8.715056 37 H 6.504509 5.571544 7.605656 6.821181 7.746771 38 H 6.955603 5.255185 7.803158 6.327509 7.532616 39 H 8.826247 7.037809 9.711292 8.112418 9.396688 40 H 11.132487 10.224402 12.368132 11.554387 12.564783 41 H 11.230622 9.507900 12.165836 10.588780 11.876844 42 H 9.167933 8.470953 10.274700 9.656146 10.499875 43 H 2.913645 4.308265 4.247042 5.307085 5.284613 44 H 9.651622 8.133137 10.353594 8.948846 10.033955 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792932 0.000000 33 H 8.327311 3.265161 0.000000 34 H 9.959669 2.608900 1.777350 0.000000 35 H 8.271456 3.056879 4.254533 4.738791 0.000000 36 H 9.999281 2.498744 4.718847 4.533595 1.773681 37 H 9.061935 2.475385 4.855804 4.874971 1.772258 38 H 8.700275 4.038327 2.603663 3.470058 3.477683 39 H 10.548640 4.311498 4.531878 4.585640 3.549685 40 H 13.927025 4.477943 6.132912 4.635492 6.447281 41 H 13.026639 5.789069 6.596794 6.113128 5.568026 42 H 11.771266 4.910165 3.575966 2.545157 6.840901 43 H 6.623873 5.149573 4.681478 5.390040 5.915660 44 H 11.009886 6.969150 4.770590 5.190581 7.126347 45 H 4.580013 6.836098 5.939876 7.091052 6.682297 46 H 4.595033 5.574940 4.423490 5.960614 3.854173 47 H 2.673218 8.949867 7.714382 9.121528 8.182263 48 H 2.673265 8.047477 6.637888 8.294786 6.107448 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980931 4.814119 0.000000 39 H 3.163267 4.707231 2.416138 0.000000 40 H 4.955226 6.143321 6.051619 4.946092 0.000000 41 H 4.522484 6.287176 4.770823 2.497653 4.292755 42 H 6.428770 7.184702 4.526896 5.369508 4.672741 43 H 6.811780 5.584849 6.680553 8.355607 9.334184 44 H 7.266030 8.341991 3.683774 4.666416 7.111653 45 H 7.984742 6.706459 7.484861 9.329369 11.167909 46 H 5.552075 4.969849 4.337199 6.019866 9.470267 47 H 9.723149 8.514010 8.835219 10.768332 13.269629 48 H 7.863700 7.240144 6.406116 8.085253 11.896577 41 42 43 44 45 41 H 0.000000 42 H 6.244336 0.000000 43 H 10.484354 7.601756 0.000000 44 H 5.792650 4.165204 9.321232 0.000000 45 H 11.664984 9.218057 2.253663 10.135837 0.000000 46 H 8.490701 7.914181 4.778586 7.370254 4.288528 47 H 13.215792 11.090471 4.696738 11.287902 2.452411 48 H 10.533787 10.054314 6.327497 8.902431 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2985598819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1449 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2721 1528. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000484 -0.000002921 -0.000002421 2 9 0.000000375 -0.000002091 -0.000000523 3 9 -0.000000210 0.000001306 0.000000427 4 8 -0.000000380 0.000001337 0.000000456 5 7 -0.000000155 -0.000001229 0.000003283 6 7 0.000000211 -0.000000032 -0.000001321 7 7 0.000000005 0.000000205 0.000003518 8 7 0.000000187 -0.000000928 0.000004972 9 7 -0.000000377 0.000002229 -0.000000621 10 6 0.000000159 0.000000169 0.000000280 11 6 0.000000147 -0.000000260 -0.000001320 12 6 0.000000175 -0.000000973 0.000001259 13 6 -0.000000158 0.000000470 -0.000000109 14 6 -0.000000017 0.000000876 -0.000002772 15 6 0.000000246 -0.000001182 -0.000001300 16 6 -0.000000145 -0.000000882 0.000000343 17 6 -0.000000368 0.000001895 0.000000591 18 6 -0.000000181 -0.000001380 -0.000001983 19 6 0.000000392 -0.000000407 0.000000193 20 6 -0.000000585 0.000002139 0.000000709 21 6 0.000000576 -0.000001875 0.000003670 22 6 0.000000690 -0.000002575 -0.000001601 23 6 -0.000000216 0.000001106 -0.000000052 24 6 0.000000226 -0.000000401 -0.000001448 25 6 -0.000000735 0.000000698 0.000005172 26 6 0.000000577 -0.000001255 -0.000001670 27 6 -0.000000206 0.000001172 -0.000001120 28 6 0.000000112 -0.000000645 -0.000001398 29 6 -0.000000256 0.000001736 -0.000000552 30 6 -0.000000155 0.000000988 -0.000001132 31 6 -0.000000374 0.000001528 -0.000000765 32 1 0.000000334 -0.000001196 -0.000001923 33 1 0.000000179 -0.000001350 0.000001405 34 1 0.000000389 -0.000002365 0.000000900 35 1 -0.000000296 0.000001953 -0.000002283 36 1 -0.000000172 0.000001479 -0.000002592 37 1 -0.000000039 0.000000692 -0.000003790 38 1 -0.000000253 0.000001457 0.000001778 39 1 -0.000000474 0.000002740 0.000000823 40 1 0.000000216 -0.000001370 -0.000000277 41 1 -0.000000685 0.000003321 0.000000865 42 1 0.000000368 -0.000002735 0.000003477 43 1 0.000000814 -0.000003538 -0.000002121 44 1 -0.000000364 0.000001148 0.000005773 45 1 0.000000502 -0.000002446 -0.000002129 46 1 -0.000000289 0.000001687 -0.000000578 47 1 0.000000288 -0.000001230 -0.000001809 48 1 -0.000000560 0.000002935 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005773 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000077 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -3.05D-11 DEPred=-1.49D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.21081333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74480 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 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-0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.098710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742081 2.564960 2 9 0 -3.544095 -1.096317 1.742065 3 9 0 -7.012064 -1.095460 -1.396306 4 8 0 -0.865233 0.259269 -1.277707 5 7 0 -2.115875 2.041381 0.698014 6 7 0 1.541443 -1.027591 0.241455 7 7 0 -1.825209 2.732966 -0.428549 8 7 0 -3.466576 3.760630 0.715355 9 7 0 8.631466 0.989063 -1.646315 10 6 0 -1.554565 -0.222010 -0.147393 11 6 0 -0.891108 -1.573624 0.259088 12 6 0 -1.418868 0.803650 1.001177 13 6 0 -3.034124 -0.459187 -0.479892 14 6 0 -0.807394 -2.533718 -0.931444 15 6 0 0.474804 -1.398864 0.874060 16 6 0 -3.958747 -0.882451 0.470407 17 6 0 -3.520399 -0.262414 -1.771218 18 6 0 2.647328 -0.984035 1.066488 19 6 0 -5.295154 -1.103964 0.198064 20 6 0 -4.854917 -0.471508 -2.097407 21 6 0 -3.096833 2.668744 1.361329 22 6 0 2.403782 -1.338305 2.362191 23 6 0 -5.719128 -0.888643 -1.101628 24 6 0 3.943464 -0.568811 0.499212 25 6 0 -2.662898 3.751178 -0.373861 26 6 0 5.124087 -0.627893 1.248162 27 6 0 4.002225 -0.102798 -0.818202 28 6 0 6.330486 -0.227856 0.702089 29 6 0 5.204169 0.298878 -1.375151 30 6 0 6.375558 0.238889 -0.615459 31 6 0 7.623710 0.653818 -1.186138 32 1 0 -1.536248 -2.013693 1.023185 33 1 0 -0.361595 1.030404 1.145504 34 1 0 -1.833011 0.414636 1.929557 35 1 0 -0.149576 -2.126536 -1.698748 36 1 0 -1.795147 -2.698586 -1.365879 37 1 0 -0.410389 -3.497911 -0.606865 38 1 0 -1.056857 1.213266 -1.356941 39 1 0 -2.821393 0.056169 -2.533925 40 1 0 -5.975929 -1.431730 0.973051 41 1 0 -5.224420 -0.316791 -3.103698 42 1 0 -3.499210 2.303507 2.295331 43 1 0 3.089957 -1.379087 3.194274 44 1 0 -2.689076 4.508824 -1.144027 45 1 0 5.108147 -0.995833 2.267427 46 1 0 3.089267 -0.059010 -1.398354 47 1 0 7.239653 -0.278018 1.289801 48 1 0 5.240082 0.660273 -2.396353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623207 4.258279 6.295465 0.000000 5 N 5.099205 3.602084 6.180503 2.939984 0.000000 6 N 2.557090 5.302759 8.709154 3.123453 4.796146 7 N 5.967293 4.725415 6.518962 2.786000 1.353485 8 N 7.173813 4.964885 6.372692 4.795707 2.186438 9 N 9.345741 12.809146 15.783782 9.531829 11.050276 10 C 3.869020 2.879705 5.666304 1.408693 2.480468 11 C 2.834100 3.076586 6.358858 2.392051 3.842002 12 C 3.690733 2.945400 6.374824 2.407525 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086968 6.386127 2.814965 5.029791 15 C 1.746877 4.122683 7.829419 3.029061 4.310208 16 C 5.222994 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402175 5.654822 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398973 4.104898 2.352475 4.138058 4.650951 21 C 5.973852 3.810603 6.091208 4.213089 1.340094 22 C 1.716314 5.985011 10.141175 5.146607 5.883796 23 C 7.483052 3.586152 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130765 5.192949 6.600622 25 C 7.102595 5.362077 6.591702 4.030132 2.090827 26 C 4.703768 8.694869 12.429722 6.560414 7.735938 27 C 4.972218 8.030504 11.074030 4.902487 6.657894 28 C 6.076777 9.967103 13.534387 7.478988 8.745883 29 C 6.288668 9.391258 12.295567 6.070313 7.804958 30 C 6.760815 10.283007 13.476596 7.271042 8.779443 31 C 8.190625 11.677210 14.741439 8.498600 10.016730 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306470 3.873904 7.430264 2.592345 2.073600 34 H 3.422985 2.290402 6.337534 3.353696 2.059856 35 H 4.374091 4.941994 6.946101 2.526165 5.194452 36 H 4.778497 3.909655 5.457761 3.101842 5.179750 37 H 3.805955 4.594044 7.069449 3.843608 5.940973 38 H 5.231913 4.596125 6.387194 0.976271 2.455634 39 H 6.478653 4.487161 4.492455 2.333643 3.858012 40 H 6.916779 2.572490 2.607778 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761155 5.447665 42 H 5.871827 3.444840 6.125464 4.887059 2.129260 43 H 2.452044 6.797022 11.099761 6.190828 6.710558 44 H 8.040146 6.362248 7.082363 4.626336 3.132084 45 H 4.433533 8.668760 12.662243 7.058650 7.992135 46 H 4.901232 7.412135 10.154365 3.969122 5.991653 47 H 6.775762 10.824203 14.525661 8.518800 9.656900 48 H 7.110883 9.867821 12.417639 6.219891 8.098930 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670811 12.634148 0.000000 10 C 3.222643 2.980634 4.501282 10.366711 0.000000 11 C 2.493145 4.460057 5.941000 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394845 1.545835 13 C 4.666824 3.413789 4.407094 11.812873 1.534896 14 C 3.026739 5.387654 7.028657 10.100154 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506866 4.293174 4.675514 12.903354 2.568647 17 C 5.500781 3.694419 4.729781 12.216777 2.550087 18 C 1.380419 6.004567 7.746933 6.860199 4.439605 19 C 6.837162 5.211065 5.222601 14.203283 3.858652 20 C 6.833223 4.715175 5.267837 13.572741 3.841501 21 C 6.035779 2.196547 1.321441 12.223758 3.607117 22 C 2.310345 6.499834 7.948101 7.763300 4.817950 23 C 7.385057 5.360195 5.476418 14.483163 4.324182 24 C 2.458987 6.711189 8.584839 5.385873 5.546773 25 C 6.394665 1.319648 1.353653 11.696628 4.131091 26 C 3.742800 7.899332 9.661393 4.826412 6.834962 27 C 2.834353 6.492485 8.547564 4.827816 5.598402 28 C 4.877160 8.749867 10.577836 3.505767 7.930680 29 C 4.217640 7.498866 9.567432 3.506601 6.889063 30 C 5.070201 8.573677 10.537615 2.591244 7.957284 31 C 6.469863 9.704580 11.673149 1.157465 9.278297 32 H 3.325008 4.972102 6.096206 10.932757 2.140261 33 H 2.945200 2.741993 4.156930 9.416535 2.159467 34 H 4.039387 3.306868 3.916439 11.073487 2.190108 35 H 2.798503 5.294895 7.175591 9.317533 2.829826 36 H 4.063076 5.511919 6.989040 11.063077 2.770563 37 H 3.260641 6.391975 7.985923 10.147341 3.500255 38 H 3.785165 1.939527 4.073109 9.695236 1.941838 39 H 5.283143 3.548272 4.969619 11.525021 2.716205 40 H 7.563693 6.044639 5.772683 15.036533 4.718822 41 H 7.581042 5.292644 5.856666 13.993385 4.713445 42 H 6.381443 3.225870 2.149557 12.822545 4.015817 43 H 3.352698 7.361568 8.691942 7.729668 5.837563 44 H 7.104136 2.100440 2.149791 11.865736 4.966002 45 H 4.102066 8.321277 9.927676 5.627697 7.128947 46 H 2.454156 5.734782 7.876325 5.645876 4.812136 47 H 5.842130 9.705178 11.457050 3.487609 8.911057 48 H 4.846323 7.621459 9.751965 3.488861 7.211343 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823990 4.481740 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442300 5.911485 4.281162 2.220129 19 C 4.429438 4.394266 2.446961 4.843551 5.816902 20 C 4.741257 4.799342 2.435528 4.689843 6.172158 21 C 4.906919 2.534533 3.630149 6.128945 5.435022 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062660 5.077192 2.789307 5.182699 6.521385 24 C 4.943723 5.557897 7.046800 5.336505 3.586238 25 C 5.647423 3.482279 4.228029 6.576757 6.158362 26 C 6.168893 6.702281 8.340926 6.600403 4.727598 27 C 5.221933 5.789649 7.053487 5.390234 4.121436 28 C 7.359264 7.823423 9.441744 7.676898 5.974098 29 C 6.582507 7.054526 8.321396 6.660282 5.505286 30 C 7.540191 7.980322 9.436515 7.705972 6.302365 31 C 8.919210 9.304569 10.739041 9.017137 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119113 35 H 2.165341 4.181709 3.547715 1.089622 2.745669 36 H 2.173325 4.243842 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717113 38 H 3.225799 2.420652 2.734209 3.779308 3.761193 39 H 3.766051 3.875919 2.128356 3.651253 4.959475 40 H 5.136661 5.075877 3.422148 5.617405 6.451576 41 H 5.627215 5.708557 3.420823 5.398479 7.033818 42 H 5.097120 2.872670 3.943431 6.407551 5.614299 43 H 4.949953 5.468410 7.200700 5.791724 3.496113 44 H 6.495968 4.465831 5.024069 7.292690 6.998828 45 H 6.352821 6.887921 8.610014 6.898659 4.855078 46 H 4.569963 5.179306 6.204808 4.639629 3.714094 47 H 8.297604 8.730595 10.426655 8.647374 6.869667 48 H 7.045080 7.476990 8.566709 6.994248 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381746 2.781372 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310910 6.813598 4.518753 4.991483 22 C 6.653452 7.303323 1.365162 8.000748 8.563181 23 C 2.360142 2.382209 8.643345 1.383950 1.382910 24 C 7.908485 7.807559 1.474511 9.259003 9.174061 25 C 4.884929 4.335532 7.259157 5.552322 5.060300 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102187 7.584430 2.482817 9.406188 8.956633 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421287 8.751572 3.760971 10.708817 10.114364 30 C 10.451525 9.975824 4.268980 11.775848 11.350084 31 C 11.800744 11.197007 5.702742 13.111173 12.562361 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621854 5.458312 5.741268 34 H 2.886227 4.123276 4.772275 4.158202 5.112104 35 H 4.556617 3.852616 4.095670 5.578577 5.003827 36 H 3.369192 3.012594 5.347119 4.151962 3.854504 37 H 4.537840 4.636413 4.297594 5.499075 5.579845 38 H 4.018979 2.901430 4.941875 5.074520 4.220428 39 H 3.346728 1.082510 6.629623 3.863828 2.145743 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700250 4.808453 7.077988 4.385750 5.369804 43 H 7.572999 8.342654 2.208950 8.908594 9.588879 44 H 5.769255 4.883562 7.970890 6.332159 5.513937 45 H 9.243955 9.555123 2.738252 10.607668 10.889874 46 H 7.337903 6.623299 2.669538 8.598779 7.985543 47 H 11.244594 11.186992 4.651643 12.609340 12.561419 48 H 9.757907 8.831091 4.627893 10.992485 10.162643 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059406 8.842053 0.000000 24 C 7.796845 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603403 7.941573 0.000000 26 C 8.858000 3.024204 11.097964 1.399389 9.079888 27 C 7.926438 3.767811 9.757181 1.398642 7.711967 28 C 9.884293 4.405456 12.201772 2.419770 9.892995 29 C 9.056005 4.948764 10.991061 2.419813 8.649376 30 C 9.976878 5.208546 12.156855 2.794630 9.699910 31 C 11.201766 6.618674 13.431964 4.228409 10.773474 32 H 4.947220 4.215794 4.824630 5.691175 6.037783 33 H 3.195663 3.839065 6.118455 4.637749 3.873897 34 H 2.645965 4.605474 5.097894 6.031643 4.138473 35 H 6.406646 4.861294 5.736622 4.900052 6.528372 36 H 6.159569 5.777532 4.329359 6.398919 6.583050 37 H 7.008453 4.625878 5.935974 5.362748 7.594564 38 H 3.697150 5.684934 5.120544 5.623549 3.160193 39 H 4.698342 7.295132 3.367642 7.440013 4.283001 40 H 5.025321 8.494586 2.159903 9.968125 6.297054 41 H 5.777241 9.439751 2.140102 9.853658 5.528271 42 H 1.080585 6.936323 5.163060 8.177386 3.149564 43 H 7.617151 1.079287 9.813016 2.940813 8.493913 44 H 3.135119 8.509976 6.189964 8.513119 1.080679 45 H 9.031713 2.727611 11.339837 2.159959 9.481544 46 H 7.302351 4.030904 8.852354 2.142500 6.975280 47 H 10.748557 5.065558 13.191732 3.402125 10.819553 48 H 9.362601 5.889199 11.143596 3.402376 8.723604 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806696 6.141409 8.073278 7.518857 8.387846 33 H 5.731771 4.917643 6.823767 6.153582 7.008333 34 H 7.067700 6.470540 8.280227 7.775371 8.595848 35 H 6.224286 4.701950 7.166604 5.886420 7.024681 36 H 7.680936 6.375546 8.741105 7.614151 8.715063 37 H 6.504502 5.571590 7.605657 6.821226 7.746795 38 H 6.955609 5.255147 7.803158 6.327470 7.532596 39 H 8.826254 7.037807 9.711300 8.112416 9.396691 40 H 11.132484 10.224393 12.368128 11.554378 12.564776 41 H 11.230631 9.507905 12.165845 10.588786 11.876852 42 H 9.167929 8.470886 10.274685 9.656075 10.499829 43 H 2.913646 4.308261 4.247040 5.307080 5.284609 44 H 9.651630 8.133064 10.353588 8.948765 10.033909 45 H 1.083760 3.397306 2.129362 3.867023 3.382588 46 H 3.386468 1.082582 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327273 3.265164 0.000000 34 H 9.959635 2.608901 1.777350 0.000000 35 H 8.271464 3.056879 4.254526 4.738788 0.000000 36 H 9.999290 2.498747 4.718843 4.533595 1.773681 37 H 9.061962 2.475384 4.855803 4.874969 1.772259 38 H 8.700253 4.038326 2.603663 3.470056 3.477681 39 H 10.548644 4.311491 4.531880 4.585637 3.549693 40 H 13.927017 4.477943 6.132911 4.635488 6.447298 41 H 13.026648 5.789064 6.596796 6.113125 5.568043 42 H 11.771213 4.910173 3.575964 2.545161 6.840906 43 H 6.623869 5.149574 4.681486 5.390043 5.915650 44 H 11.009832 6.969150 4.770590 5.190582 7.126344 45 H 4.580013 6.836092 5.939902 7.091069 6.682267 46 H 4.595033 5.574946 4.423403 5.960550 3.854220 47 H 2.673218 8.949865 7.714387 9.121529 8.182246 48 H 2.673265 8.047483 6.637812 8.294726 6.107485 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814117 0.000000 39 H 3.163255 4.707227 2.416144 0.000000 40 H 4.955245 6.143328 6.051623 4.946092 0.000000 41 H 4.522485 6.287178 4.770830 2.497655 4.292754 42 H 6.428781 7.184707 4.526898 5.369514 4.672747 43 H 6.811778 5.584845 6.680562 8.355613 9.334179 44 H 7.266023 8.341988 3.683772 4.666418 7.111653 45 H 7.984720 6.706429 7.484880 9.329378 11.167908 46 H 5.552110 4.969919 4.337136 6.019858 9.470254 47 H 9.723137 8.514000 8.835227 10.768342 13.269627 48 H 7.863731 7.240206 6.406061 8.085248 11.896566 41 42 43 44 45 41 H 0.000000 42 H 6.244344 0.000000 43 H 10.484359 7.601757 0.000000 44 H 5.792654 4.165204 9.321243 0.000000 45 H 11.664992 9.218081 2.253669 10.135875 0.000000 46 H 8.490704 7.914091 4.778581 7.370145 4.288527 47 H 13.215803 11.090471 4.696738 11.287916 2.452413 48 H 10.533793 10.054220 6.327491 8.902315 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990726095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2422 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2423 665. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000735 -0.000002931 -0.000001808 2 9 0.000000460 -0.000002202 -0.000000240 3 9 -0.000000332 0.000001312 0.000000322 4 8 -0.000000266 0.000001437 0.000000699 5 7 0.000000108 -0.000000598 0.000002700 6 7 -0.000000017 -0.000000426 -0.000001508 7 7 -0.000000374 0.000000447 0.000003748 8 7 -0.000000130 -0.000000989 0.000005300 9 7 -0.000000453 0.000002142 -0.000000598 10 6 -0.000000126 -0.000000019 0.000000125 11 6 0.000000101 -0.000000325 -0.000001675 12 6 0.000000227 -0.000001379 0.000001328 13 6 -0.000000024 0.000000364 0.000000497 14 6 -0.000000164 0.000001139 -0.000002477 15 6 0.000000229 -0.000000887 -0.000001809 16 6 0.000000357 -0.000000550 -0.000000455 17 6 -0.000000315 0.000001843 0.000000604 18 6 0.000000619 -0.000000919 -0.000001328 19 6 -0.000000199 -0.000000486 -0.000000213 20 6 -0.000000346 0.000002228 0.000000520 21 6 0.000000092 -0.000001656 0.000003864 22 6 0.000000439 -0.000002714 -0.000002170 23 6 -0.000000145 0.000000937 0.000000669 24 6 0.000000041 -0.000000463 -0.000001408 25 6 0.000000129 0.000000102 0.000004766 26 6 0.000000082 -0.000001273 -0.000001783 27 6 -0.000000163 0.000000961 -0.000000623 28 6 0.000000206 -0.000000523 -0.000001696 29 6 -0.000000317 0.000001765 -0.000000777 30 6 -0.000000156 0.000000855 -0.000000830 31 6 -0.000000097 0.000001729 -0.000000906 32 1 0.000000275 -0.000001313 -0.000001834 33 1 0.000000235 -0.000001358 0.000001345 34 1 0.000000427 -0.000002247 0.000000995 35 1 -0.000000277 0.000001876 -0.000002311 36 1 -0.000000203 0.000001453 -0.000002611 37 1 0.000000051 0.000000612 -0.000003838 38 1 -0.000000393 0.000001476 0.000001690 39 1 -0.000000616 0.000002795 0.000000726 40 1 0.000000306 -0.000001353 -0.000000236 41 1 -0.000000629 0.000003338 0.000000866 42 1 0.000000438 -0.000002814 0.000003481 43 1 0.000000682 -0.000003574 -0.000002153 44 1 -0.000000457 0.000001222 0.000005884 45 1 0.000000540 -0.000002413 -0.000002129 46 1 -0.000000336 0.000001694 -0.000000688 47 1 0.000000281 -0.000001214 -0.000001764 48 1 -0.000000524 0.000002900 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005884 RMS 0.000001593 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 0.000000059 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 7.28D-12 DEPred=-2.10D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.30889670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12260 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 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-0.97965 D11 1.10998 -0.00000 0.00000 -0.00000 -0.00000 1.10998 D12 -3.11383 -0.00000 0.00000 -0.00000 -0.00000 -3.11383 D13 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 D14 -2.06386 -0.00000 0.00000 -0.00000 -0.00000 -2.06386 D15 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D16 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D17 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D18 -3.11645 -0.00000 0.00000 0.00000 0.00000 -3.11645 D19 0.03061 -0.00000 0.00000 0.00000 0.00000 0.03061 D20 -0.00666 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D21 -3.11997 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D22 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D24 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00461 D25 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 0.00000 -0.00000 -0.00000 -0.91215 D31 1.25636 0.00000 0.00000 -0.00000 -0.00000 1.25636 D32 -2.97870 -0.00000 0.00000 -0.00000 -0.00000 -2.97870 D33 -2.98154 0.00000 0.00000 -0.00000 -0.00000 -2.98154 D34 -0.81303 0.00000 0.00000 0.00000 0.00000 -0.81303 D35 1.23510 0.00000 0.00000 -0.00000 -0.00000 1.23510 D36 1.18126 -0.00000 0.00000 -0.00000 -0.00000 1.18126 D37 -2.93341 0.00000 0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88528 -0.00000 0.00000 -0.00000 -0.00000 -0.88529 D39 1.16857 -0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 -0.00000 0.00000 0.00000 0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 0.00000 0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14136 0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05213 0.00000 0.00000 -0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 0.00000 -0.00000 -0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 -0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 -0.00000 -0.00000 2.15926 D54 1.12535 -0.00000 0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 0.00000 -0.00000 -0.00000 -0.97770 D56 -3.06678 -0.00000 0.00000 -0.00000 -0.00000 -3.06678 D57 -1.07383 0.00000 0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 0.00000 0.00000 -0.00000 -0.00000 3.10631 D59 1.01723 0.00000 0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 0.00000 0.00000 -0.00000 -0.00000 -3.11874 D61 1.06141 0.00000 0.00000 -0.00000 -0.00000 1.06140 D62 -1.02768 -0.00000 0.00000 -0.00000 -0.00000 -1.02769 D63 1.94439 -0.00000 0.00000 -0.00001 -0.00001 1.94438 D64 -1.22741 -0.00000 0.00000 -0.00001 -0.00001 -1.22741 D65 -2.15642 -0.00000 0.00000 -0.00001 -0.00001 -2.15643 D66 0.95496 -0.00000 0.00000 -0.00001 -0.00001 0.95496 D67 -0.09381 -0.00000 0.00000 -0.00001 -0.00001 -0.09382 D68 3.01758 -0.00000 0.00000 -0.00001 -0.00001 3.01757 D69 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00723 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03205 -0.00000 0.00000 -0.00003 -0.00003 -3.03208 D90 0.11023 -0.00000 0.00000 -0.00003 -0.00003 0.11020 D91 0.11475 -0.00000 0.00000 -0.00003 -0.00003 0.11472 D92 -3.02615 -0.00000 0.00000 -0.00003 -0.00003 -3.02619 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.466525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742071 2.564957 2 9 0 -3.544094 -1.096329 1.742059 3 9 0 -7.012062 -1.095460 -1.396313 4 8 0 -0.865234 0.259280 -1.277703 5 7 0 -2.115880 2.041381 0.698025 6 7 0 1.541446 -1.027592 0.241451 7 7 0 -1.825217 2.732972 -0.428535 8 7 0 -3.466587 3.760625 0.715374 9 7 0 8.631475 0.989040 -1.646321 10 6 0 -1.554565 -0.222006 -0.147393 11 6 0 -0.891106 -1.573621 0.259082 12 6 0 -1.418870 0.803649 1.001182 13 6 0 -3.034124 -0.459184 -0.479893 14 6 0 -0.807391 -2.533710 -0.931454 15 6 0 0.474805 -1.398861 0.874055 16 6 0 -3.958746 -0.882455 0.470402 17 6 0 -3.520399 -0.262405 -1.771218 18 6 0 2.647329 -0.984031 1.066487 19 6 0 -5.295153 -1.103971 0.198058 20 6 0 -4.854916 -0.471499 -2.097409 21 6 0 -3.096841 2.668737 1.361343 22 6 0 2.403780 -1.338297 2.362190 23 6 0 -5.719127 -0.888643 -1.101632 24 6 0 3.943466 -0.568811 0.499210 25 6 0 -2.662909 3.751181 -0.373841 26 6 0 5.124083 -0.627858 1.248173 27 6 0 4.002235 -0.102839 -0.818217 28 6 0 6.330483 -0.227826 0.702100 29 6 0 5.204181 0.298831 -1.375167 30 6 0 6.375564 0.238878 -0.615463 31 6 0 7.623717 0.653801 -1.186144 32 1 0 -1.536245 -2.013695 1.023178 33 1 0 -0.361599 1.030405 1.145509 34 1 0 -1.833012 0.414632 1.929561 35 1 0 -0.149577 -2.126523 -1.698758 36 1 0 -1.795145 -2.698580 -1.365887 37 1 0 -0.410381 -3.497903 -0.606880 38 1 0 -1.056863 1.213275 -1.356935 39 1 0 -2.821394 0.056184 -2.533924 40 1 0 -5.975927 -1.431743 0.973043 41 1 0 -5.224419 -0.316777 -3.103699 42 1 0 -3.499217 2.303493 2.295343 43 1 0 3.089952 -1.379078 3.194274 44 1 0 -2.689089 4.508831 -1.144003 45 1 0 5.108137 -0.995763 2.267451 46 1 0 3.089283 -0.059077 -1.398380 47 1 0 7.239644 -0.277960 1.289822 48 1 0 5.240100 0.660195 -2.396381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623202 4.258279 6.295466 0.000000 5 N 5.099195 3.602086 6.180503 2.939983 0.000000 6 N 2.557090 5.302761 8.709155 3.123456 4.796153 7 N 5.967284 4.725416 6.518961 2.786001 1.353484 8 N 7.173801 4.964886 6.372690 4.795708 2.186438 9 N 9.345743 12.809152 15.783786 9.531836 11.050295 10 C 3.869015 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690723 2.945402 6.374825 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912643 14 C 3.907793 4.086965 6.386126 2.814965 5.029792 15 C 1.746878 4.122682 7.829419 3.029059 4.310209 16 C 5.222989 1.354544 3.585071 3.732191 3.463637 17 C 6.261878 3.610971 3.609189 2.750566 3.657494 18 C 2.535245 6.229184 9.969034 4.402175 5.654825 19 C 6.521438 2.334567 2.343047 4.864207 4.500108 20 C 7.398970 4.104898 2.352476 4.138058 4.650950 21 C 5.973840 3.810604 6.091207 4.213089 1.340094 22 C 1.716314 5.985007 10.141173 5.146603 5.883791 23 C 7.483050 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608318 11.130766 5.192952 6.600629 25 C 7.102584 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694865 12.429721 6.560410 7.735927 27 C 4.972219 8.030512 11.074034 4.902500 6.657928 28 C 6.076777 9.967101 13.534387 7.478986 8.745877 29 C 6.288669 9.391267 12.295572 6.070326 7.804992 30 C 6.760816 10.283011 13.476599 7.271047 8.779458 31 C 8.190626 11.677214 14.741442 8.498607 10.016747 32 H 2.769236 2.321597 6.056539 3.303139 4.109178 33 H 3.306460 3.873906 7.430264 2.592343 2.073600 34 H 3.422974 2.290406 6.337537 3.353696 2.059856 35 H 4.374097 4.941990 6.946097 2.526165 5.194453 36 H 4.778500 3.909650 5.457760 3.101846 5.179752 37 H 3.805963 4.594043 7.069451 3.843608 5.940974 38 H 5.231908 4.596124 6.387191 0.976271 2.455634 39 H 6.478652 4.487161 4.492454 2.333645 3.858011 40 H 6.916775 2.572489 2.607779 5.834775 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447663 42 H 5.871813 3.444841 6.125463 4.887058 2.129260 43 H 2.452043 6.797018 11.099758 6.190824 6.710551 44 H 8.040137 6.362249 7.082361 4.626339 3.132084 45 H 4.433534 8.668752 12.662241 7.058641 7.992107 46 H 4.901233 7.412148 10.154372 3.969146 5.991708 47 H 6.775762 10.824198 14.525659 8.518795 9.656884 48 H 7.110883 9.867833 12.417646 6.219909 8.098980 6 7 8 9 10 6 N 0.000000 7 N 5.091673 0.000000 8 N 6.944927 2.249154 0.000000 9 N 7.609139 10.670834 12.634175 0.000000 10 C 3.222647 2.980635 4.501282 10.366718 0.000000 11 C 2.493145 4.460059 5.941001 10.043772 1.559572 12 C 3.562879 2.435466 3.608121 10.394859 1.545835 13 C 4.666826 3.413789 4.407094 11.812879 1.534895 14 C 3.026736 5.387656 7.028657 10.100148 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506868 4.293174 4.675513 12.903359 2.568647 17 C 5.500784 3.694418 4.729779 12.216781 2.550087 18 C 1.380420 6.004570 7.746936 6.860200 4.439606 19 C 6.837163 5.211065 5.222601 14.203288 3.858652 20 C 6.833224 4.715173 5.267835 13.572745 3.841501 21 C 6.035786 2.196547 1.321441 12.223781 3.607117 22 C 2.310345 6.499830 7.948095 7.763302 4.817946 23 C 7.385059 5.360194 5.476416 14.483167 4.324182 24 C 2.458987 6.711198 8.584848 5.385874 5.546775 25 C 6.394674 1.319648 1.353654 11.696655 4.131092 26 C 3.742801 7.899322 9.661380 4.826413 6.834959 27 C 2.834351 6.492524 8.547605 4.827817 5.598414 28 C 4.877161 8.749863 10.577831 3.505768 7.930679 29 C 4.217639 7.498906 9.567476 3.506602 6.889075 30 C 5.070201 8.573695 10.537635 2.591244 7.957289 31 C 6.469863 9.704601 11.673173 1.157465 9.278303 32 H 3.325008 4.972104 6.096207 10.932756 2.140262 33 H 2.945208 2.741993 4.156931 9.416549 2.159467 34 H 4.039393 3.306868 3.916438 11.073499 2.190109 35 H 2.798503 5.294896 7.175590 9.317530 2.829825 36 H 4.063075 5.511923 6.989041 11.063073 2.770565 37 H 3.260633 6.391977 7.985924 10.147327 3.500255 38 H 3.785172 1.939529 4.073110 9.695252 1.941837 39 H 5.283147 3.548270 4.969617 11.525027 2.716206 40 H 7.563694 6.044639 5.772682 15.036537 4.718822 41 H 7.581043 5.292641 5.856663 13.993388 4.713444 42 H 6.381448 3.225870 2.149558 12.822565 4.015815 43 H 3.352698 7.361561 8.691933 7.729671 5.837560 44 H 7.104146 2.100440 2.149791 11.865767 4.966004 45 H 4.102070 8.321250 9.927641 5.627696 7.128939 46 H 2.454152 5.734845 7.876390 5.645876 4.812156 47 H 5.842131 9.705162 11.457031 3.487609 8.911052 48 H 4.846320 7.621517 9.752030 3.488861 7.211359 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823987 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442302 5.911486 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630148 6.128944 5.435022 22 C 3.915956 4.588347 6.198473 4.752759 2.437038 23 C 5.062659 5.077192 2.789307 5.182698 6.521384 24 C 4.943723 5.557902 7.046802 5.336503 3.586238 25 C 5.647424 3.482279 4.228029 6.576758 6.158363 26 C 6.168895 6.702272 8.340923 6.600411 4.727599 27 C 5.221931 5.789674 7.053495 5.390219 4.121435 28 C 7.359265 7.823418 9.441742 7.676903 5.974099 29 C 6.582505 7.054551 8.321404 6.660268 5.505284 30 C 7.540191 7.980333 9.436519 7.705967 6.302365 31 C 8.919210 9.304582 10.739046 9.017132 7.717822 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181709 3.547712 1.089622 2.745672 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779308 3.761194 39 H 3.766053 3.875919 2.128356 3.651256 4.959476 40 H 5.136660 5.075877 3.422148 5.617402 6.451575 41 H 5.627215 5.708555 3.420823 5.398479 7.033817 42 H 5.097118 2.872669 3.943429 6.407549 5.614297 43 H 4.949952 5.468403 7.200696 5.791726 3.496113 44 H 6.495970 4.465832 5.024069 7.292692 6.998830 45 H 6.352825 6.887899 8.610008 6.898677 4.855081 46 H 4.569959 5.179348 6.204822 4.639601 3.714092 47 H 8.297606 8.730583 10.426651 8.647384 6.869668 48 H 7.045077 7.477025 8.566721 6.994225 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827458 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310909 6.813600 4.518753 4.991481 22 C 6.653449 7.303321 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908486 7.807561 1.474510 9.259004 9.174063 25 C 4.884929 4.335531 7.259161 5.552322 5.060298 26 C 9.119623 9.163915 2.508820 10.482838 10.526053 27 C 8.102195 7.584438 2.482817 9.406195 8.956638 28 C 10.312636 10.156691 3.777598 11.669494 11.532987 29 C 9.421294 8.751579 3.760971 10.708823 10.114370 30 C 10.451528 9.975827 4.268981 11.775852 11.350087 31 C 11.800749 11.197011 5.702743 13.111177 12.562364 32 H 2.730160 3.848705 4.308639 3.954467 4.809367 33 H 4.129682 4.489619 3.621856 5.458313 5.741266 34 H 2.886230 4.123278 4.772276 4.158205 5.112105 35 H 4.556613 3.852613 4.095675 5.578573 5.003822 36 H 3.369189 3.012598 5.347120 4.151959 3.854506 37 H 4.537840 4.636415 4.297592 5.499076 5.579847 38 H 4.018976 2.901426 4.941879 5.074518 4.220424 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700249 4.808451 7.077989 4.385750 5.369802 43 H 7.572995 8.342651 2.208949 8.908591 9.588876 44 H 5.769255 4.883561 7.970895 6.332159 5.513936 45 H 9.243949 9.555119 2.738253 10.607664 10.889871 46 H 7.337916 6.623311 2.669537 8.598790 7.985552 47 H 11.244590 11.186990 4.651642 12.609337 12.561417 48 H 9.757919 8.831102 4.627893 10.992495 10.162651 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059405 8.842051 0.000000 24 C 7.796853 2.536422 9.799525 0.000000 25 C 2.090657 7.685050 5.603402 7.941583 0.000000 26 C 8.857987 3.024203 11.097963 1.399388 9.079876 27 C 7.926475 3.767812 9.757186 1.398642 7.712009 28 C 9.884287 4.405457 12.201771 2.419770 9.892990 29 C 9.056043 4.948765 10.991067 2.419813 8.649421 30 C 9.976895 5.208548 12.156858 2.794630 9.699930 31 C 11.201787 6.618676 13.431968 4.228409 10.773499 32 H 4.947220 4.215793 4.824631 5.691174 6.037784 33 H 3.195664 3.839060 6.118455 4.637755 3.873897 34 H 2.645964 4.605468 5.097896 6.031647 4.138473 35 H 6.406645 4.861299 5.736618 4.900054 6.528372 36 H 6.159569 5.777534 4.329358 6.398919 6.583054 37 H 7.008453 4.625880 5.935975 5.362741 7.594565 38 H 3.697150 5.684933 5.120541 5.623557 3.160194 39 H 4.698341 7.295132 3.367642 7.440017 4.282998 40 H 5.025320 8.494583 2.159903 9.968125 6.297054 41 H 5.777239 9.439749 2.140102 9.853659 5.528268 42 H 1.080585 6.936316 5.163059 8.177392 3.149565 43 H 7.617143 1.079287 9.813013 2.940814 8.493905 44 H 3.135119 8.509972 6.189964 8.513130 1.080679 45 H 9.031681 2.727610 11.339834 2.159959 9.481512 46 H 7.302409 4.030906 8.852362 2.142500 6.975347 47 H 10.748538 5.065558 13.191730 3.402125 10.819534 48 H 9.362656 5.889201 11.143604 3.402376 8.723670 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518854 8.387845 33 H 5.731760 4.917673 6.823761 6.153610 7.008345 34 H 7.067690 6.470562 8.280222 7.775392 8.595857 35 H 6.224298 4.701935 7.166614 5.886406 7.024679 36 H 7.680945 6.375534 8.741111 7.614140 8.715061 37 H 6.504511 5.571562 7.605661 6.821199 7.746783 38 H 6.955605 5.255173 7.803158 6.327496 7.532609 39 H 8.826254 7.037816 9.711301 8.112425 9.396696 40 H 11.132481 10.224398 12.368127 11.554384 12.564778 41 H 11.230630 9.507910 12.165845 10.588791 11.876855 42 H 9.167915 8.470919 10.274678 9.656109 10.499844 43 H 2.913645 4.308264 4.247041 5.307084 5.284612 44 H 9.651618 8.133109 10.353584 8.948813 10.033932 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327287 3.265165 0.000000 34 H 9.959646 2.608902 1.777350 0.000000 35 H 8.271462 3.056879 4.254527 4.738789 0.000000 36 H 9.999286 2.498745 4.718845 4.533597 1.773681 37 H 9.061949 2.475385 4.855802 4.874971 1.772259 38 H 8.700267 4.038326 2.603663 3.470057 3.477681 39 H 10.548649 4.311494 4.531879 4.585638 3.549692 40 H 13.927020 4.477942 6.132911 4.635490 6.447293 41 H 13.026651 5.789065 6.596794 6.113126 5.568039 42 H 11.771231 4.910171 3.575964 2.545158 6.840904 43 H 6.623872 5.149573 4.681480 5.390035 5.915656 44 H 11.009860 6.969151 4.770590 5.190581 7.126345 45 H 4.580013 6.836096 5.939875 7.091046 6.682290 46 H 4.595033 5.574942 4.423452 5.960586 3.854189 47 H 2.673218 8.949866 7.714372 9.121516 8.182261 48 H 2.673265 8.047479 6.637851 8.294757 6.107462 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163262 4.707231 2.416140 0.000000 40 H 4.955241 6.143328 6.051620 4.946092 0.000000 41 H 4.522488 6.287180 4.770825 2.497654 4.292754 42 H 6.428780 7.184706 4.526897 5.369512 4.672746 43 H 6.811779 5.584847 6.680560 8.355612 9.334174 44 H 7.266027 8.341991 3.683774 4.666417 7.111653 45 H 7.984738 6.706454 7.484868 9.329376 11.167903 46 H 5.552087 4.969873 4.337179 6.019871 9.470264 47 H 9.723148 8.514012 8.835221 10.768341 13.269623 48 H 7.863711 7.240167 6.406098 8.085260 11.896574 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484356 7.601747 0.000000 44 H 5.792651 4.165204 9.321237 0.000000 45 H 11.664990 9.218048 2.253664 10.135843 0.000000 46 H 8.490711 7.914143 4.778585 7.370216 4.288528 47 H 13.215802 11.090451 4.696738 11.287897 2.452412 48 H 10.533800 10.054271 6.327495 8.902387 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988721741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1454 411. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000534 -0.000002943 -0.000002182 2 9 0.000000403 -0.000002113 -0.000000490 3 9 -0.000000197 0.000001308 0.000000389 4 8 -0.000000300 0.000001427 0.000000517 5 7 0.000000119 -0.000001086 0.000002939 6 7 0.000000063 -0.000000126 -0.000001265 7 7 -0.000000119 0.000000288 0.000003636 8 7 0.000000077 -0.000000899 0.000005044 9 7 -0.000000514 0.000002178 -0.000000578 10 6 0.000000093 0.000000159 0.000000226 11 6 0.000000176 -0.000000400 -0.000001382 12 6 0.000000124 -0.000001089 0.000001355 13 6 -0.000000086 0.000000435 0.000000125 14 6 -0.000000078 0.000000962 -0.000002685 15 6 0.000000313 -0.000001042 -0.000001568 16 6 0.000000002 -0.000000826 0.000000254 17 6 -0.000000451 0.000001878 0.000000451 18 6 0.000000110 -0.000001274 -0.000001806 19 6 0.000000218 -0.000000422 0.000000071 20 6 -0.000000479 0.000002160 0.000000665 21 6 0.000000297 -0.000001742 0.000003751 22 6 0.000000640 -0.000002585 -0.000001854 23 6 -0.000000251 0.000001078 0.000000104 24 6 0.000000171 -0.000000445 -0.000001417 25 6 -0.000000440 0.000000432 0.000005084 26 6 0.000000354 -0.000001308 -0.000001709 27 6 -0.000000197 0.000001146 -0.000000942 28 6 0.000000148 -0.000000732 -0.000001281 29 6 -0.000000515 0.000001804 -0.000000715 30 6 -0.000000303 0.000000905 -0.000001008 31 6 0.000000108 0.000001714 -0.000000964 32 1 0.000000282 -0.000001226 -0.000001887 33 1 0.000000179 -0.000001354 0.000001348 34 1 0.000000394 -0.000002328 0.000000965 35 1 -0.000000286 0.000001928 -0.000002297 36 1 -0.000000202 0.000001476 -0.000002603 37 1 -0.000000023 0.000000677 -0.000003799 38 1 -0.000000303 0.000001479 0.000001708 39 1 -0.000000508 0.000002742 0.000000791 40 1 0.000000248 -0.000001359 -0.000000243 41 1 -0.000000657 0.000003314 0.000000880 42 1 0.000000385 -0.000002776 0.000003528 43 1 0.000000788 -0.000003557 -0.000002116 44 1 -0.000000403 0.000001160 0.000005814 45 1 0.000000543 -0.000002493 -0.000002182 46 1 -0.000000267 0.000001755 -0.000000580 47 1 0.000000341 -0.000001285 -0.000001815 48 1 -0.000000532 0.000003005 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005814 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000109 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.09D-11 DEPred=-8.47D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.06384860D-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: 0.15528 0.84472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55772 R8 2.74479 -0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 -0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 -0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 -0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70945 0.00000 -0.00000 0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 -0.00000 1.95744 A7 1.79613 0.00000 -0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A28 2.11202 0.00000 -0.00000 0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 -0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 0.00000 1.89008 A36 1.98287 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.004119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742074 2.564961 2 9 0 -3.544095 -1.096321 1.742063 3 9 0 -7.012062 -1.095461 -1.396310 4 8 0 -0.865233 0.259274 -1.277705 5 7 0 -2.115878 2.041382 0.698018 6 7 0 1.541445 -1.027591 0.241454 7 7 0 -1.825211 2.732970 -0.428543 8 7 0 -3.466584 3.760626 0.715358 9 7 0 8.631470 0.989053 -1.646320 10 6 0 -1.554565 -0.222008 -0.147392 11 6 0 -0.891107 -1.573623 0.259087 12 6 0 -1.418869 0.803651 1.001179 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807392 -2.533716 -0.931445 15 6 0 0.474805 -1.398862 0.874060 16 6 0 -3.958746 -0.882452 0.470405 17 6 0 -3.520398 -0.262411 -1.771218 18 6 0 2.647329 -0.984033 1.066488 19 6 0 -5.295153 -1.103967 0.198061 20 6 0 -4.854916 -0.471506 -2.097409 21 6 0 -3.096840 2.668740 1.361331 22 6 0 2.403781 -1.338300 2.362192 23 6 0 -5.719127 -0.888644 -1.101630 24 6 0 3.943465 -0.568811 0.499211 25 6 0 -2.662903 3.751180 -0.373855 26 6 0 5.124087 -0.627888 1.248163 27 6 0 4.002227 -0.102806 -0.818205 28 6 0 6.330487 -0.227853 0.702090 29 6 0 5.204172 0.298867 -1.375155 30 6 0 6.375561 0.238884 -0.615461 31 6 0 7.623713 0.653810 -1.186142 32 1 0 -1.536246 -2.013692 1.023184 33 1 0 -0.361597 1.030406 1.145506 34 1 0 -1.833012 0.414636 1.929559 35 1 0 -0.149577 -2.126532 -1.698750 36 1 0 -1.795146 -2.698585 -1.365879 37 1 0 -0.410385 -3.497908 -0.606867 38 1 0 -1.056858 1.213269 -1.356938 39 1 0 -2.821392 0.056174 -2.533924 40 1 0 -5.975928 -1.431735 0.973047 41 1 0 -5.224418 -0.316787 -3.103699 42 1 0 -3.499218 2.303500 2.295331 43 1 0 3.089956 -1.379080 3.194275 44 1 0 -2.689082 4.508827 -1.144019 45 1 0 5.108146 -0.995820 2.267431 46 1 0 3.089271 -0.059023 -1.398359 47 1 0 7.239653 -0.278010 1.289803 48 1 0 5.240086 0.660256 -2.396360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099201 3.602085 6.180503 2.939984 0.000000 6 N 2.557090 5.302761 8.709154 3.123454 4.796150 7 N 5.967289 4.725416 6.518963 2.786002 1.353485 8 N 7.173808 4.964883 6.372687 4.795706 2.186438 9 N 9.345742 12.809149 15.783783 9.531831 11.050285 10 C 3.869018 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912642 14 C 3.907790 4.086966 6.386126 2.814966 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969034 4.402175 5.654825 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973848 3.810601 6.091204 4.213088 1.340094 22 C 1.716314 5.985010 10.141175 5.146605 5.883795 23 C 7.483052 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608318 11.130765 5.192950 6.600626 25 C 7.102590 5.362077 6.591701 4.030133 2.090827 26 C 4.703768 8.694869 12.429722 6.560413 7.735939 27 C 4.972218 8.030506 11.074030 4.902490 6.657904 28 C 6.076777 9.967103 13.534387 7.478988 8.745886 29 C 6.288668 9.391261 12.295567 6.070316 7.804969 30 C 6.760815 10.283009 13.476596 7.271043 8.779450 31 C 8.190625 11.677212 14.741440 8.498602 10.016738 32 H 2.769236 2.321598 6.056539 3.303139 4.109177 33 H 3.306466 3.873905 7.430264 2.592344 2.073600 34 H 3.422981 2.290404 6.337536 3.353696 2.059856 35 H 4.374094 4.941992 6.946098 2.526165 5.194453 36 H 4.778499 3.909651 5.457760 3.101845 5.179751 37 H 3.805959 4.594043 7.069450 3.843608 5.940973 38 H 5.231911 4.596125 6.387193 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333644 3.858011 40 H 6.916778 2.572489 2.607778 5.834776 5.199824 41 H 8.356735 5.187733 2.591753 4.761155 5.447664 42 H 5.871822 3.444837 6.125457 4.887057 2.129260 43 H 2.452044 6.797022 11.099760 6.190826 6.710556 44 H 8.040142 6.362248 7.082363 4.626338 3.132084 45 H 4.433534 8.668760 12.662243 7.058648 7.992132 46 H 4.901232 7.412138 10.154366 3.969127 5.991667 47 H 6.775762 10.824204 14.525660 8.518799 9.656901 48 H 7.110883 9.867824 12.417640 6.219895 8.098944 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944924 2.249154 0.000000 9 N 7.609139 10.670820 12.634162 0.000000 10 C 3.222645 2.980635 4.501281 10.366713 0.000000 11 C 2.493145 4.460059 5.941000 10.043772 1.559572 12 C 3.562877 2.435465 3.608121 10.394851 1.545835 13 C 4.666825 3.413790 4.407092 11.812875 1.534895 14 C 3.026738 5.387656 7.028656 10.100151 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506867 4.293175 4.675511 12.903356 2.568647 17 C 5.500782 3.694420 4.729777 12.216777 2.550087 18 C 1.380419 6.004568 7.746936 6.860199 4.439606 19 C 6.837163 5.211067 5.222598 14.203285 3.858652 20 C 6.833223 4.715176 5.267833 13.572741 3.841501 21 C 6.035784 2.196547 1.321441 12.223771 3.607116 22 C 2.310345 6.499832 7.948101 7.763301 4.817948 23 C 7.385058 5.360197 5.476414 14.483164 4.324182 24 C 2.458987 6.711192 8.584845 5.385873 5.546774 25 C 6.394670 1.319648 1.353654 11.696640 4.131092 26 C 3.742800 7.899332 9.661396 4.826413 6.834962 27 C 2.834353 6.492496 8.547577 4.827817 5.598405 28 C 4.877160 8.749869 10.577842 3.505768 7.930680 29 C 4.217640 7.498877 9.567447 3.506602 6.889066 30 C 5.070201 8.573684 10.537626 2.591244 7.957286 31 C 6.469863 9.704588 11.673161 1.157465 9.278299 32 H 3.325008 4.972104 6.096205 10.932757 2.140262 33 H 2.945205 2.741992 4.156931 9.416542 2.159467 34 H 4.039391 3.306868 3.916438 11.073493 2.190108 35 H 2.798503 5.294897 7.175590 9.317532 2.829826 36 H 4.063075 5.511922 6.989039 11.063076 2.770564 37 H 3.260637 6.391977 7.985922 10.147335 3.500255 38 H 3.785168 1.939529 4.073109 9.695242 1.941837 39 H 5.283145 3.548273 4.969615 11.525023 2.716205 40 H 7.563694 6.044640 5.772679 15.036535 4.718822 41 H 7.581042 5.292644 5.856661 13.993384 4.713444 42 H 6.381447 3.225870 2.149558 12.822557 4.015814 43 H 3.352698 7.361564 8.691940 7.729669 5.837562 44 H 7.104141 2.100440 2.149791 11.865749 4.966004 45 H 4.102067 8.321274 9.927674 5.627697 7.128946 46 H 2.454155 5.734797 7.876342 5.645876 4.812140 47 H 5.842130 9.705177 11.457054 3.487609 8.911056 48 H 4.846322 7.621474 9.751984 3.488861 7.211347 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442302 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741257 4.799342 2.435528 4.689843 6.172158 21 C 4.906918 2.534533 3.630146 6.128943 5.435022 22 C 3.915957 4.588351 6.198475 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182698 6.521385 24 C 4.943723 5.557900 7.046801 5.336504 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158362 26 C 6.168893 6.702282 8.340926 6.600403 4.727598 27 C 5.221933 5.789656 7.053488 5.390231 4.121436 28 C 7.359264 7.823425 9.441744 7.676898 5.974098 29 C 6.582507 7.054534 8.321397 6.660278 5.505285 30 C 7.540191 7.980327 9.436516 7.705970 6.302365 31 C 8.919210 9.304575 10.739042 9.017135 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779309 3.761193 39 H 3.766053 3.875919 2.128356 3.651255 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627216 5.708556 3.420823 5.398479 7.033818 42 H 5.097118 2.872669 3.943426 6.407548 5.614299 43 H 4.949953 5.468408 7.200698 5.791725 3.496113 44 H 6.495969 4.465831 5.024069 7.292692 6.998829 45 H 6.352822 6.887919 8.610013 6.898661 4.855078 46 H 4.569962 5.179316 6.204811 4.639623 3.714093 47 H 8.297605 8.730595 10.426655 8.647375 6.869667 48 H 7.045079 7.477000 8.566712 6.994242 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761329 4.310907 6.813601 4.518749 4.991478 22 C 6.653451 7.303322 1.365162 8.000748 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908485 7.807559 1.474511 9.259004 9.174061 25 C 4.884928 4.335531 7.259159 5.552322 5.060299 26 C 9.119626 9.163916 2.508820 10.482840 10.526054 27 C 8.102189 7.584431 2.482817 9.406190 8.956633 28 C 10.312638 10.156691 3.777598 11.669496 11.532987 29 C 9.421288 8.751573 3.760971 10.708818 10.114365 30 C 10.451526 9.975824 4.268980 11.775850 11.350085 31 C 11.800746 11.197008 5.702743 13.111175 12.562361 32 H 2.730161 3.848705 4.308639 3.954467 4.809367 33 H 4.129681 4.489619 3.621856 5.458312 5.741267 34 H 2.886228 4.123277 4.772276 4.158204 5.112105 35 H 4.556614 3.852614 4.095672 5.578574 5.003824 36 H 3.369190 3.012596 5.347119 4.151959 3.854505 37 H 4.537840 4.636414 4.297592 5.499075 5.579846 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700245 4.808448 7.077992 4.385744 5.369798 43 H 7.572998 8.342652 2.208949 8.908593 9.588878 44 H 5.769255 4.883562 7.970893 6.332160 5.513937 45 H 9.243955 9.555122 2.738252 10.607668 10.889873 46 H 7.337906 6.623301 2.669538 8.598781 7.985544 47 H 11.244594 11.186992 4.651642 12.609340 12.561418 48 H 9.757910 8.831093 4.627893 10.992487 10.162643 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059402 8.842052 0.000000 24 C 7.796851 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603402 7.941578 0.000000 26 C 8.858003 3.024204 11.097964 1.399388 9.079890 27 C 7.926450 3.767811 9.757182 1.398642 7.711979 28 C 9.884298 4.405456 12.201772 2.419770 9.892999 29 C 9.056018 4.948764 10.991062 2.419813 8.649390 30 C 9.976888 5.208547 12.156856 2.794630 9.699919 31 C 11.201778 6.618675 13.431965 4.228409 10.773485 32 H 4.947219 4.215793 4.824631 5.691174 6.037783 33 H 3.195665 3.839064 6.118455 4.637753 3.873897 34 H 2.645965 4.605472 5.097895 6.031646 4.138473 35 H 6.406644 4.861296 5.736619 4.900053 6.528373 36 H 6.159567 5.777532 4.329357 6.398919 6.583052 37 H 7.008452 4.625878 5.935974 5.362745 7.594564 38 H 3.697149 5.684933 5.120543 5.623552 3.160193 39 H 4.698339 7.295132 3.367642 7.440014 4.282999 40 H 5.025317 8.494586 2.159903 9.968125 6.297054 41 H 5.777236 9.439750 2.140102 9.853657 5.528269 42 H 1.080585 6.936323 5.163053 8.177392 3.149564 43 H 7.617150 1.079287 9.813015 2.940814 8.493910 44 H 3.135119 8.509974 6.189965 8.513124 1.080679 45 H 9.031712 2.727611 11.339837 2.159959 9.481541 46 H 7.302366 4.030905 8.852355 2.142500 6.975296 47 H 10.748560 5.065558 13.191732 3.402125 10.819554 48 H 9.362617 5.889199 11.143597 3.402376 8.723622 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518856 8.387845 33 H 5.731772 4.917652 6.823769 6.153590 7.008339 34 H 7.067700 6.470547 8.280229 7.775378 8.595853 35 H 6.224289 4.701947 7.166606 5.886417 7.024680 36 H 7.680937 6.375544 8.741106 7.614149 8.715062 37 H 6.504501 5.571582 7.605655 6.821218 7.746790 38 H 6.955609 5.255153 7.803160 6.327477 7.532600 39 H 8.826254 7.037809 9.711300 8.112418 9.396692 40 H 11.132484 10.224394 12.368129 11.554379 12.564777 41 H 11.230630 9.507905 12.165844 10.588786 11.876852 42 H 9.167933 8.470898 10.274691 9.656088 10.499839 43 H 2.913646 4.308261 4.247041 5.307081 5.284610 44 H 9.651631 8.133077 10.353592 8.948779 10.033919 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327280 3.265164 0.000000 34 H 9.959641 2.608901 1.777350 0.000000 35 H 8.271464 3.056879 4.254528 4.738788 0.000000 36 H 9.999289 2.498746 4.718845 4.533596 1.773681 37 H 9.061956 2.475384 4.855803 4.874969 1.772259 38 H 8.700258 4.038326 2.603662 3.470056 3.477681 39 H 10.548645 4.311493 4.531879 4.585637 3.549693 40 H 13.927018 4.477942 6.132911 4.635489 6.447295 41 H 13.026648 5.789065 6.596795 6.113125 5.568040 42 H 11.771225 4.910170 3.575966 2.545160 6.840904 43 H 6.623870 5.149574 4.681484 5.390040 5.915653 44 H 11.009844 6.969151 4.770590 5.190581 7.126345 45 H 4.580013 6.836093 5.939899 7.091067 6.682272 46 H 4.595033 5.574945 4.423415 5.960559 3.854214 47 H 2.673218 8.949865 7.714388 9.121529 8.182249 48 H 2.673265 8.047482 6.637822 8.294735 6.107481 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163259 4.707229 2.416142 0.000000 40 H 4.955242 6.143328 6.051622 4.946092 0.000000 41 H 4.522487 6.287179 4.770828 2.497655 4.292754 42 H 6.428777 7.184704 4.526897 5.369509 4.672741 43 H 6.811778 5.584845 6.680560 8.355612 9.334178 44 H 7.266026 8.341990 3.683774 4.666418 7.111653 45 H 7.984723 6.706431 7.484879 9.329378 11.167908 46 H 5.552106 4.969908 4.337146 6.019860 9.470256 47 H 9.723139 8.513999 8.835228 10.768342 13.269627 48 H 7.863727 7.240196 6.406070 8.085250 11.896567 41 42 43 44 45 41 H 0.000000 42 H 6.244337 0.000000 43 H 10.484358 7.601757 0.000000 44 H 5.792653 4.165204 9.321240 0.000000 45 H 11.664991 9.218081 2.253669 10.135872 0.000000 46 H 8.490704 7.914105 4.778582 7.370163 4.288527 47 H 13.215802 11.090475 4.696739 11.287917 2.452412 48 H 10.533793 10.054236 6.327492 8.902335 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990140290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2666 663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2273 2110. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000673 -0.000002915 -0.000002000 2 9 0.000000426 -0.000002166 -0.000000351 3 9 -0.000000289 0.000001301 0.000000343 4 8 -0.000000294 0.000001430 0.000000609 5 7 0.000000154 -0.000000916 0.000002842 6 7 0.000000078 -0.000000147 -0.000001415 7 7 -0.000000293 0.000000400 0.000003688 8 7 -0.000000025 -0.000000904 0.000005192 9 7 -0.000000402 0.000002189 -0.000000607 10 6 -0.000000096 0.000000049 0.000000188 11 6 0.000000072 -0.000000342 -0.000001551 12 6 0.000000189 -0.000001276 0.000001364 13 6 -0.000000086 0.000000396 0.000000304 14 6 -0.000000120 0.000001045 -0.000002587 15 6 0.000000211 -0.000001058 -0.000001653 16 6 0.000000189 -0.000000672 -0.000000214 17 6 -0.000000325 0.000001859 0.000000632 18 6 0.000000378 -0.000001209 -0.000001520 19 6 0.000000074 -0.000000455 -0.000000023 20 6 -0.000000415 0.000002202 0.000000575 21 6 0.000000181 -0.000001702 0.000003799 22 6 0.000000521 -0.000002608 -0.000002022 23 6 -0.000000188 0.000001015 0.000000395 24 6 0.000000112 -0.000000464 -0.000001403 25 6 -0.000000136 0.000000264 0.000004889 26 6 0.000000230 -0.000001247 -0.000001740 27 6 -0.000000170 0.000001033 -0.000000810 28 6 0.000000180 -0.000000574 -0.000001516 29 6 -0.000000336 0.000001752 -0.000000742 30 6 -0.000000171 0.000000901 -0.000000933 31 6 -0.000000208 0.000001638 -0.000000874 32 1 0.000000291 -0.000001256 -0.000001874 33 1 0.000000212 -0.000001340 0.000001353 34 1 0.000000414 -0.000002285 0.000000985 35 1 -0.000000277 0.000001906 -0.000002315 36 1 -0.000000192 0.000001469 -0.000002600 37 1 0.000000014 0.000000649 -0.000003817 38 1 -0.000000340 0.000001483 0.000001695 39 1 -0.000000569 0.000002768 0.000000751 40 1 0.000000270 -0.000001361 -0.000000244 41 1 -0.000000654 0.000003331 0.000000862 42 1 0.000000422 -0.000002795 0.000003492 43 1 0.000000724 -0.000003557 -0.000002147 44 1 -0.000000436 0.000001190 0.000005851 45 1 0.000000538 -0.000002409 -0.000002144 46 1 -0.000000294 0.000001692 -0.000000648 47 1 0.000000291 -0.000001214 -0.000001783 48 1 -0.000000530 0.000002911 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.05D-11 DEPred=-5.00D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.87130245D-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: 0.86971 0.13029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 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3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.617590D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742076 2.564959 2 9 0 -3.544094 -1.096321 1.742063 3 9 0 -7.012063 -1.095461 -1.396308 4 8 0 -0.865234 0.259273 -1.277706 5 7 0 -2.115877 2.041382 0.698017 6 7 0 1.541445 -1.027591 0.241453 7 7 0 -1.825212 2.732968 -0.428545 8 7 0 -3.466581 3.760628 0.715360 9 7 0 8.631470 0.989054 -1.646317 10 6 0 -1.554565 -0.222008 -0.147393 11 6 0 -0.891107 -1.573623 0.259086 12 6 0 -1.418868 0.803650 1.001178 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807393 -2.533716 -0.931448 15 6 0 0.474804 -1.398863 0.874058 16 6 0 -3.958746 -0.882452 0.470405 17 6 0 -3.520399 -0.262411 -1.771218 18 6 0 2.647328 -0.984034 1.066488 19 6 0 -5.295153 -1.103967 0.198063 20 6 0 -4.854917 -0.471506 -2.097408 21 6 0 -3.096836 2.668742 1.361333 22 6 0 2.403781 -1.338301 2.362191 23 6 0 -5.719128 -0.888643 -1.101629 24 6 0 3.943465 -0.568811 0.499211 25 6 0 -2.662903 3.751179 -0.373855 26 6 0 5.124086 -0.627885 1.248165 27 6 0 4.002228 -0.102809 -0.818206 28 6 0 6.330486 -0.227849 0.702092 29 6 0 5.204173 0.298864 -1.375155 30 6 0 6.375561 0.238885 -0.615460 31 6 0 7.623713 0.653812 -1.186140 32 1 0 -1.536246 -2.013693 1.023182 33 1 0 -0.361596 1.030405 1.145505 34 1 0 -1.833011 0.414636 1.929558 35 1 0 -0.149577 -2.126532 -1.698752 36 1 0 -1.795146 -2.698585 -1.365881 37 1 0 -0.410385 -3.497908 -0.606870 38 1 0 -1.056860 1.213269 -1.356940 39 1 0 -2.821394 0.056174 -2.533925 40 1 0 -5.975928 -1.431735 0.973049 41 1 0 -5.224420 -0.316787 -3.103698 42 1 0 -3.499212 2.303502 2.295334 43 1 0 3.089955 -1.379082 3.194275 44 1 0 -2.689082 4.508826 -1.144020 45 1 0 5.108145 -0.995815 2.267434 46 1 0 3.089272 -0.059028 -1.398361 47 1 0 7.239651 -0.278004 1.289807 48 1 0 5.240088 0.660251 -2.396361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099201 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302760 8.709154 3.123454 4.796149 7 N 5.967289 4.725415 6.518961 2.786001 1.353485 8 N 7.173808 4.964885 6.372691 4.795707 2.186438 9 N 9.345742 12.809148 15.783784 9.531833 11.050283 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086967 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310208 16 C 5.222991 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402176 5.654824 19 C 6.521440 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650951 21 C 5.973847 3.810603 6.091207 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146606 5.883794 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130766 5.192951 6.600624 25 C 7.102591 5.362077 6.591701 4.030133 2.090827 26 C 4.703768 8.694867 12.429722 6.560413 7.735936 27 C 4.972218 8.030506 11.074031 4.902492 6.657904 28 C 6.076777 9.967102 13.534388 7.478988 8.745883 29 C 6.288668 9.391260 12.295569 6.070318 7.804969 30 C 6.760815 10.283008 13.476597 7.271044 8.779449 31 C 8.190626 11.677211 14.741441 8.498603 10.016736 32 H 2.769236 2.321597 6.056538 3.303139 4.109177 33 H 3.306467 3.873905 7.430264 2.592344 2.073600 34 H 3.422980 2.290404 6.337536 3.353696 2.059856 35 H 4.374094 4.941992 6.946099 2.526165 5.194452 36 H 4.778499 3.909653 5.457761 3.101844 5.179751 37 H 3.805959 4.594044 7.069450 3.843608 5.940973 38 H 5.231912 4.596125 6.387193 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333644 3.858011 40 H 6.916777 2.572489 2.607778 5.834776 5.199825 41 H 8.356735 5.187733 2.591753 4.761155 5.447664 42 H 5.871821 3.444840 6.125463 4.887058 2.129260 43 H 2.452044 6.797020 11.099759 6.190827 6.710555 44 H 8.040142 6.362248 7.082362 4.626337 3.132084 45 H 4.433534 8.668757 12.662242 7.058648 7.992128 46 H 4.901232 7.412138 10.154367 3.969130 5.991669 47 H 6.775762 10.824202 14.525660 8.518800 9.656897 48 H 7.110883 9.867824 12.417642 6.219897 8.098945 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944922 2.249154 0.000000 9 N 7.609139 10.670820 12.634159 0.000000 10 C 3.222645 2.980634 4.501282 10.366714 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562875 2.435465 3.608121 10.394850 1.545835 13 C 4.666825 3.413789 4.407094 11.812876 1.534895 14 C 3.026738 5.387655 7.028657 10.100152 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506867 4.293174 4.675513 12.903356 2.568647 17 C 5.500783 3.694419 4.729779 12.216779 2.550087 18 C 1.380420 6.004569 7.746934 6.860199 4.439606 19 C 6.837162 5.211065 5.222600 14.203285 3.858652 20 C 6.833224 4.715174 5.267836 13.572743 3.841501 21 C 6.035781 2.196547 1.321441 12.223767 3.607117 22 C 2.310345 6.499833 7.948099 7.763301 4.817948 23 C 7.385058 5.360195 5.476417 14.483166 4.324182 24 C 2.458987 6.711193 8.584843 5.385873 5.546774 25 C 6.394669 1.319648 1.353654 11.696638 4.131091 26 C 3.742800 7.899331 9.661391 4.826413 6.834961 27 C 2.834353 6.492498 8.547577 4.827817 5.598406 28 C 4.877160 8.749868 10.577837 3.505768 7.930680 29 C 4.217640 7.498879 9.567446 3.506602 6.889067 30 C 5.070201 8.573684 10.537623 2.591244 7.957286 31 C 6.469863 9.704588 11.673158 1.157465 9.278300 32 H 3.325008 4.972103 6.096206 10.932757 2.140262 33 H 2.945203 2.741993 4.156930 9.416540 2.159467 34 H 4.039389 3.306868 3.916439 11.073491 2.190108 35 H 2.798503 5.294895 7.175590 9.317533 2.829826 36 H 4.063076 5.511921 6.989040 11.063076 2.770564 37 H 3.260638 6.391976 7.985923 10.147336 3.500255 38 H 3.785168 1.939528 4.073110 9.695243 1.941838 39 H 5.283146 3.548271 4.969618 11.525025 2.716205 40 H 7.563693 6.044639 5.772682 15.036535 4.718822 41 H 7.581043 5.292643 5.856665 13.993387 4.713444 42 H 6.381445 3.225870 2.149558 12.822552 4.015816 43 H 3.352698 7.361565 8.691938 7.729669 5.837562 44 H 7.104140 2.100440 2.149791 11.865749 4.966003 45 H 4.102067 8.321271 9.927668 5.627697 7.128946 46 H 2.454155 5.734801 7.876344 5.645876 4.812142 47 H 5.842130 9.705175 11.457047 3.487609 8.911056 48 H 4.846322 7.621477 9.751985 3.488861 7.211348 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442301 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172158 21 C 4.906919 2.534533 3.630148 6.128944 5.435022 22 C 3.915957 4.588350 6.198475 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182699 6.521384 24 C 4.943723 5.557898 7.046801 5.336504 3.586238 25 C 5.647424 3.482279 4.228028 6.576757 6.158362 26 C 6.168894 6.702279 8.340925 6.600405 4.727598 27 C 5.221933 5.789656 7.053489 5.390230 4.121436 28 C 7.359264 7.823422 9.441744 7.676899 5.974098 29 C 6.582507 7.054534 8.321398 6.660278 5.505285 30 C 7.540191 7.980326 9.436517 7.705970 6.302365 31 C 8.919210 9.304574 10.739043 9.017136 7.717823 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181709 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717113 38 H 3.225799 2.420653 2.734208 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097119 2.872669 3.943429 6.407550 5.614298 43 H 4.949953 5.468407 7.200698 5.791725 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352822 6.887915 8.610012 6.898664 4.855078 46 H 4.569962 5.179318 6.204812 4.639621 3.714093 47 H 8.297605 8.730592 10.426654 8.647376 6.869667 48 H 7.045079 7.477000 8.566713 6.994241 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827458 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310909 6.813599 4.518753 4.991482 22 C 6.653450 7.303322 1.365162 8.000747 8.563180 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908485 7.807560 1.474511 9.259003 9.174062 25 C 4.884928 4.335531 7.259159 5.552322 5.060299 26 C 9.119625 9.163917 2.508820 10.482839 10.526054 27 C 8.102189 7.584433 2.482817 9.406190 8.956635 28 C 10.312637 10.156692 3.777598 11.669495 11.532988 29 C 9.421289 8.751574 3.760971 10.708819 10.114366 30 C 10.451526 9.975826 4.268981 11.775850 11.350086 31 C 11.800746 11.197010 5.702743 13.111175 12.562363 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489619 3.621855 5.458312 5.741267 34 H 2.886228 4.123277 4.772275 4.158204 5.112105 35 H 4.556615 3.852614 4.095672 5.578575 5.003825 36 H 3.369191 3.012596 5.347120 4.151960 3.854505 37 H 4.537840 4.636414 4.297593 5.499075 5.579846 38 H 4.018978 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700249 4.808452 7.077988 4.385749 5.369803 43 H 7.572997 8.342652 2.208949 8.908592 9.588878 44 H 5.769254 4.883562 7.970893 6.332159 5.513936 45 H 9.243953 9.555122 2.738252 10.607667 10.889873 46 H 7.337907 6.623303 2.669538 8.598782 7.985546 47 H 11.244593 11.186992 4.651642 12.609339 12.561419 48 H 9.757911 8.831095 4.627893 10.992488 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796848 2.536422 9.799524 0.000000 25 C 2.090657 7.685054 5.603402 7.941577 0.000000 26 C 8.857997 3.024204 11.097964 1.399388 9.079887 27 C 7.926449 3.767811 9.757183 1.398642 7.711981 28 C 9.884293 4.405456 12.201772 2.419770 9.892996 29 C 9.056017 4.948764 10.991064 2.419813 8.649391 30 C 9.976884 5.208547 12.156857 2.794630 9.699918 31 C 11.201774 6.618675 13.431966 4.228409 10.773484 32 H 4.947220 4.215793 4.824630 5.691174 6.037783 33 H 3.195664 3.839063 6.118455 4.637751 3.873897 34 H 2.645965 4.605471 5.097895 6.031644 4.138473 35 H 6.406645 4.861296 5.736621 4.900054 6.528372 36 H 6.159569 5.777533 4.329358 6.398919 6.583052 37 H 7.008453 4.625879 5.935974 5.362745 7.594564 38 H 3.697150 5.684934 5.120543 5.623553 3.160193 39 H 4.698342 7.295132 3.367642 7.440015 4.282999 40 H 5.025320 8.494584 2.159903 9.968125 6.297054 41 H 5.777240 9.439750 2.140102 9.853658 5.528270 42 H 1.080585 6.936320 5.163059 8.177388 3.149564 43 H 7.617147 1.079287 9.813014 2.940814 8.493910 44 H 3.135119 8.509975 6.189964 8.513124 1.080679 45 H 9.031706 2.727611 11.339836 2.159959 9.481537 46 H 7.302368 4.030905 8.852357 2.142500 6.975300 47 H 10.748553 5.065558 13.191732 3.402125 10.819550 48 H 9.362617 5.889199 11.143599 3.402376 8.723625 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518856 8.387845 33 H 5.731769 4.917652 6.823766 6.153589 7.008337 34 H 7.067697 6.470546 8.280226 7.775377 8.595851 35 H 6.224290 4.701946 7.166607 5.886416 7.024681 36 H 7.680938 6.375543 8.741107 7.614148 8.715063 37 H 6.504503 5.571581 7.605657 6.821217 7.746790 38 H 6.955610 5.255156 7.803160 6.327479 7.532602 39 H 8.826255 7.037811 9.711301 8.112420 9.396694 40 H 11.132483 10.224394 12.368128 11.554380 12.564776 41 H 11.230631 9.507907 12.165846 10.588788 11.876854 42 H 9.167926 8.470896 10.274684 9.656085 10.499834 43 H 2.913646 4.308261 4.247041 5.307081 5.284610 44 H 9.651629 8.133079 10.353590 8.948781 10.033919 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327278 3.265165 0.000000 34 H 9.959639 2.608902 1.777350 0.000000 35 H 8.271464 3.056879 4.254527 4.738788 0.000000 36 H 9.999289 2.498746 4.718844 4.533596 1.773681 37 H 9.061957 2.475384 4.855802 4.874970 1.772259 38 H 8.700259 4.038326 2.603663 3.470057 3.477681 39 H 10.548647 4.311492 4.531879 4.585638 3.549693 40 H 13.927018 4.477942 6.132911 4.635489 6.447296 41 H 13.026651 5.789064 6.596795 6.113126 5.568041 42 H 11.771220 4.910172 3.575964 2.545160 6.840905 43 H 6.623870 5.149574 4.681484 5.390039 5.915653 44 H 11.009844 6.969151 4.770590 5.190582 7.126345 45 H 4.580013 6.836093 5.939895 7.091063 6.682274 46 H 4.595033 5.574945 4.423416 5.960560 3.854212 47 H 2.673218 8.949865 7.714384 9.121525 8.182251 48 H 2.673265 8.047482 6.637823 8.294735 6.107479 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955244 6.143328 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497655 4.292754 42 H 6.428780 7.184706 4.526898 5.369513 4.672746 43 H 6.811778 5.584846 6.680562 8.355613 9.334176 44 H 7.266025 8.341989 3.683773 4.666418 7.111653 45 H 7.984725 6.706435 7.484879 9.329378 11.167906 46 H 5.552104 4.969905 4.337149 6.019863 9.470257 47 H 9.723140 8.514002 8.835228 10.768343 13.269625 48 H 7.863726 7.240194 6.406073 8.085253 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601753 0.000000 44 H 5.792653 4.165204 9.321241 0.000000 45 H 11.664992 9.218073 2.253668 10.135869 0.000000 46 H 8.490706 7.914105 4.778582 7.370167 4.288527 47 H 13.215803 11.090467 4.696738 11.287914 2.452412 48 H 10.533796 10.054235 6.327492 8.902338 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990146504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1624 723. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 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 0.000000682 -0.000002920 -0.000001964 2 9 0.000000421 -0.000002167 -0.000000334 3 9 -0.000000303 0.000001306 0.000000339 4 8 -0.000000258 0.000001389 0.000000618 5 7 0.000000097 -0.000000832 0.000002849 6 7 0.000000164 -0.000000298 -0.000001485 7 7 -0.000000207 0.000000531 0.000003648 8 7 -0.000000055 -0.000001022 0.000005169 9 7 -0.000000429 0.000002162 -0.000000628 10 6 -0.000000122 0.000000052 0.000000161 11 6 0.000000069 -0.000000333 -0.000001588 12 6 0.000000224 -0.000001298 0.000001326 13 6 -0.000000098 0.000000392 0.000000294 14 6 -0.000000118 0.000001035 -0.000002588 15 6 0.000000200 -0.000000986 -0.000001608 16 6 0.000000201 -0.000000647 -0.000000239 17 6 -0.000000313 0.000001860 0.000000641 18 6 0.000000343 -0.000001088 -0.000001470 19 6 0.000000053 -0.000000462 -0.000000031 20 6 -0.000000412 0.000002207 0.000000572 21 6 0.000000084 -0.000001678 0.000003850 22 6 0.000000519 -0.000002649 -0.000002049 23 6 -0.000000175 0.000000992 0.000000415 24 6 0.000000121 -0.000000444 -0.000001390 25 6 -0.000000084 0.000000216 0.000004908 26 6 0.000000206 -0.000001280 -0.000001767 27 6 -0.000000182 0.000001046 -0.000000782 28 6 0.000000166 -0.000000623 -0.000001509 29 6 -0.000000361 0.000001779 -0.000000739 30 6 -0.000000169 0.000000898 -0.000000941 31 6 -0.000000147 0.000001681 -0.000000856 32 1 0.000000306 -0.000001262 -0.000001860 33 1 0.000000229 -0.000001344 0.000001360 34 1 0.000000404 -0.000002286 0.000000980 35 1 -0.000000280 0.000001908 -0.000002307 36 1 -0.000000188 0.000001471 -0.000002594 37 1 0.000000017 0.000000644 -0.000003815 38 1 -0.000000362 0.000001497 0.000001730 39 1 -0.000000572 0.000002774 0.000000759 40 1 0.000000269 -0.000001362 -0.000000246 41 1 -0.000000657 0.000003331 0.000000860 42 1 0.000000413 -0.000002800 0.000003476 43 1 0.000000711 -0.000003561 -0.000002164 44 1 -0.000000423 0.000001194 0.000005862 45 1 0.000000544 -0.000002437 -0.000002159 46 1 -0.000000305 0.000001719 -0.000000644 47 1 0.000000306 -0.000001241 -0.000001793 48 1 -0.000000532 0.000002938 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001591 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 0.000000044 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.81012951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 1.10997 D12 -3.11383 -0.00000 0.00000 -0.00001 -0.00001 -3.11384 D13 2.12969 -0.00000 0.00000 -0.00002 -0.00002 2.12966 D14 -2.06386 -0.00000 0.00000 -0.00002 -0.00002 -2.06389 D15 -0.00449 -0.00000 0.00000 -0.00002 -0.00002 -0.00452 D16 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00001 0.00001 -3.11644 D19 0.03061 -0.00000 0.00000 0.00001 0.00001 0.03062 D20 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13383 -0.00000 0.00000 0.00000 0.00000 -3.13383 D24 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00460 D25 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D27 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 0.00000 -0.00001 -0.00001 -0.91216 D31 1.25636 -0.00000 0.00000 -0.00001 -0.00001 1.25635 D32 -2.97870 0.00000 0.00000 -0.00001 -0.00001 -2.97870 D33 -2.98154 -0.00000 0.00000 -0.00001 -0.00001 -2.98155 D34 -0.81303 -0.00000 0.00000 -0.00001 -0.00001 -0.81304 D35 1.23510 -0.00000 0.00000 -0.00001 -0.00001 1.23509 D36 1.18126 -0.00000 0.00000 -0.00001 -0.00001 1.18125 D37 -2.93341 -0.00000 0.00000 -0.00001 -0.00001 -2.93342 D38 -0.88528 0.00000 0.00000 -0.00001 -0.00001 -0.88529 D39 1.16857 -0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 -0.00000 0.00000 0.00000 0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 0.00000 0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 -0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00000 -3.03989 D47 1.14137 -0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 0.00000 0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 0.00000 0.00000 -0.00000 -0.00000 -0.97769 D56 -3.06678 0.00000 0.00000 -0.00000 -0.00000 -3.06678 D57 -1.07383 -0.00000 0.00000 -0.00000 -0.00000 -1.07383 D58 3.10631 -0.00000 0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 -0.00000 0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 0.00000 0.00000 -0.00000 -0.00000 -3.11874 D61 1.06141 0.00000 0.00000 -0.00000 -0.00000 1.06141 D62 -1.02768 0.00000 0.00000 -0.00000 -0.00000 -1.02768 D63 1.94439 0.00000 0.00000 0.00000 0.00000 1.94439 D64 -1.22741 0.00000 0.00000 -0.00000 -0.00000 -1.22741 D65 -2.15643 0.00000 0.00000 0.00000 0.00000 -2.15642 D66 0.95496 -0.00000 0.00000 -0.00000 -0.00000 0.95496 D67 -0.09381 0.00000 0.00000 0.00000 0.00000 -0.09381 D68 3.01758 -0.00000 0.00000 -0.00000 -0.00000 3.01758 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03206 0.00000 0.00000 0.00005 0.00005 -3.03200 D90 0.11022 0.00000 0.00000 0.00005 0.00005 0.11027 D91 0.11474 0.00000 0.00000 0.00006 0.00006 0.11480 D92 -3.02616 0.00000 0.00000 0.00006 0.00006 -3.02611 D93 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 -0.00000 0.00000 0.00001 0.00001 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.975418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748015 -1.742057 2.564976 2 9 0 -3.544103 -1.096311 1.742065 3 9 0 -7.012053 -1.095470 -1.396327 4 8 0 -0.865226 0.259274 -1.277694 5 7 0 -2.115885 2.041386 0.698016 6 7 0 1.541446 -1.027589 0.241463 7 7 0 -1.825204 2.732976 -0.428541 8 7 0 -3.466609 3.760616 0.715331 9 7 0 8.631466 0.989046 -1.646337 10 6 0 -1.554563 -0.222005 -0.147384 11 6 0 -0.891106 -1.573618 0.259104 12 6 0 -1.418875 0.803657 1.001185 13 6 0 -3.034120 -0.459186 -0.479891 14 6 0 -0.807392 -2.533719 -0.931422 15 6 0 0.474807 -1.398853 0.874074 16 6 0 -3.958747 -0.882449 0.470403 17 6 0 -3.520388 -0.262417 -1.771220 18 6 0 2.647332 -0.984028 1.066494 19 6 0 -5.295152 -1.103967 0.198054 20 6 0 -4.854903 -0.471514 -2.097417 21 6 0 -3.096867 2.668734 1.361311 22 6 0 2.403789 -1.338288 2.362200 23 6 0 -5.719119 -0.888649 -1.101641 24 6 0 3.943467 -0.568810 0.499211 25 6 0 -2.662908 3.751178 -0.373868 26 6 0 5.124101 -0.627943 1.248140 27 6 0 4.002217 -0.102754 -0.818188 28 6 0 6.330499 -0.227909 0.702063 29 6 0 5.204160 0.298918 -1.375141 30 6 0 6.375560 0.238881 -0.615469 31 6 0 7.623711 0.653806 -1.186154 32 1 0 -1.536244 -2.013682 1.023205 33 1 0 -0.361605 1.030416 1.145517 34 1 0 -1.833022 0.414645 1.929564 35 1 0 -0.149578 -2.126540 -1.698730 36 1 0 -1.795147 -2.698592 -1.365853 37 1 0 -0.410384 -3.497909 -0.606838 38 1 0 -1.056849 1.213270 -1.356930 39 1 0 -2.821378 0.056166 -2.533923 40 1 0 -5.975931 -1.431732 0.973037 41 1 0 -5.224401 -0.316801 -3.103710 42 1 0 -3.499258 2.303490 2.295303 43 1 0 3.089965 -1.379061 3.194282 44 1 0 -2.689079 4.508825 -1.144032 45 1 0 5.108169 -0.995921 2.267392 46 1 0 3.089251 -0.058929 -1.398325 47 1 0 7.239674 -0.278110 1.289759 48 1 0 5.240064 0.660348 -2.396332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417742 0.000000 3 F 8.736627 4.677198 0.000000 4 O 4.623201 4.258279 6.295466 0.000000 5 N 5.099206 3.602081 6.180501 2.939983 0.000000 6 N 2.557090 5.302767 8.709151 3.123447 4.796156 7 N 5.967287 4.725419 6.518973 2.786005 1.353485 8 N 7.173817 4.964870 6.372664 4.795700 2.186437 9 N 9.345741 12.809155 15.783770 9.531821 11.050293 10 C 3.869020 2.879704 5.666303 1.408693 2.480468 11 C 2.834102 3.076587 6.358858 2.392052 3.842002 12 C 3.690734 2.945399 6.374824 2.407524 1.452483 13 C 5.022103 2.367086 4.131424 2.420078 2.912641 14 C 3.907789 4.086962 6.386119 2.814970 5.029791 15 C 1.746878 4.122690 7.829421 3.029056 4.310212 16 C 5.223004 1.354544 3.585071 3.732191 3.463634 17 C 6.261884 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229195 9.969034 4.402168 5.654834 19 C 6.521453 2.334567 2.343047 4.864207 4.500105 20 C 7.398978 4.104898 2.352475 4.138058 4.650949 21 C 5.973860 3.810586 6.091181 4.213083 1.340094 22 C 1.716314 5.985026 10.141181 5.146600 5.883804 23 C 7.483061 3.586152 1.342122 4.990892 4.980679 24 C 3.981810 7.608328 11.130762 5.192942 6.600636 25 C 7.102592 5.362073 6.591698 4.030131 2.090827 26 C 4.703768 8.694888 12.429723 6.560413 7.735977 27 C 4.972217 8.030503 11.074017 4.902469 6.657881 28 C 6.076777 9.967121 13.534386 7.478987 8.745920 29 C 6.288667 9.391259 12.295553 6.070297 7.804949 30 C 6.760814 10.283016 13.476588 7.271034 8.779459 31 C 8.190625 11.677219 14.741429 8.498593 10.016746 32 H 2.769238 2.321599 6.056544 3.303140 4.109173 33 H 3.306467 3.873904 7.430264 2.592344 2.073600 34 H 3.422990 2.290402 6.337536 3.353696 2.059856 35 H 4.374093 4.941987 6.946086 2.526169 5.194454 36 H 4.778498 3.909642 5.457750 3.101853 5.179750 37 H 3.805957 4.594040 7.069444 3.843612 5.940973 38 H 5.231905 4.596125 6.387197 0.976271 2.455633 39 H 6.478653 4.487161 4.492455 2.333644 3.858011 40 H 6.916793 2.572489 2.607778 5.834776 5.199821 41 H 8.356740 5.187733 2.591752 4.761156 5.447663 42 H 5.871840 3.444813 6.125422 4.887050 2.129260 43 H 2.452044 6.797039 11.099769 6.190819 6.710564 44 H 8.040142 6.362246 7.082364 4.626337 3.132084 45 H 4.433534 8.668787 12.662248 7.058654 7.992192 46 H 4.901230 7.412125 10.154347 3.969092 5.991612 47 H 6.775763 10.824227 14.525662 8.518803 9.656952 48 H 7.110881 9.867815 12.417620 6.219869 8.098904 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944932 2.249154 0.000000 9 N 7.609138 10.670814 12.634180 0.000000 10 C 3.222645 2.980639 4.501274 10.366711 0.000000 11 C 2.493144 4.460061 5.940994 10.043771 1.559572 12 C 3.562884 2.435465 3.608120 10.394860 1.545835 13 C 4.666823 3.413797 4.407077 11.812869 1.534895 14 C 3.026736 5.387662 7.028647 10.100150 2.552842 15 C 1.294509 4.904984 6.494619 8.864853 2.558650 16 C 5.506869 4.293181 4.675494 12.903354 2.568647 17 C 5.500777 3.694430 4.729759 12.216763 2.550087 18 C 1.380419 6.004567 7.746951 6.860199 4.439606 19 C 6.837163 5.211074 5.222577 14.203281 3.858652 20 C 6.833218 4.715186 5.267812 13.572725 3.841501 21 C 6.035794 2.196547 1.321441 12.223792 3.607109 22 C 2.310345 6.499831 7.948117 7.763300 4.817950 23 C 7.385055 5.360206 5.476391 14.483153 4.324182 24 C 2.458987 6.711191 8.584863 5.385873 5.546774 25 C 6.394672 1.319648 1.353654 11.696642 4.131090 26 C 3.742797 7.899359 9.661451 4.826413 6.834971 27 C 2.834355 6.492459 8.547553 4.827816 5.598393 28 C 4.877158 8.749892 10.577894 3.505769 7.930688 29 C 4.217641 7.498843 9.567427 3.506601 6.889055 30 C 5.070201 8.573680 10.537644 2.591244 7.957284 31 C 6.469863 9.704583 11.673179 1.157465 9.278298 32 H 3.325008 4.972105 6.096197 10.932757 2.140262 33 H 2.945216 2.741987 4.156935 9.416554 2.159468 34 H 4.039401 3.306868 3.916439 11.073505 2.190108 35 H 2.798501 5.294903 7.175583 9.317530 2.829825 36 H 4.063074 5.511931 6.989026 11.063074 2.770565 37 H 3.260634 6.391982 7.985914 10.147334 3.500256 38 H 3.785161 1.939532 4.073105 9.695230 1.941838 39 H 5.283136 3.548283 4.969600 11.525004 2.716205 40 H 7.563696 6.044647 5.772659 15.036534 4.718822 41 H 7.581035 5.292656 5.856640 13.993364 4.713444 42 H 6.381461 3.225871 2.149557 12.822588 4.015804 43 H 3.352698 7.361561 8.691958 7.729667 5.837564 44 H 7.104141 2.100440 2.149791 11.865744 4.966003 45 H 4.102061 8.321322 9.927757 5.627698 7.128961 46 H 2.454161 5.734727 7.876279 5.645875 4.812116 47 H 5.842127 9.705216 11.457128 3.487611 8.911069 48 H 4.846325 7.621418 9.751936 3.488860 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907446 3.876695 2.488327 0.000000 16 C 3.151632 3.094452 1.391813 3.823983 4.481743 17 C 3.571356 3.638557 1.393810 3.636539 4.924494 18 C 3.676960 4.442311 5.911486 4.281160 2.220129 19 C 4.429439 4.394266 2.446961 4.843542 5.816906 20 C 4.741257 4.799342 2.435528 4.689838 6.172157 21 C 4.906912 2.534533 3.630130 6.128934 5.435027 22 C 3.915957 4.588360 6.198480 4.752755 2.437039 23 C 5.062660 5.077192 2.789307 5.182691 6.521386 24 C 4.943722 5.557910 7.046799 5.336501 3.586237 25 C 5.647422 3.482278 4.228025 6.576757 6.158362 26 C 6.168890 6.702313 8.340931 6.600385 4.727596 27 C 5.221935 5.789641 7.053476 5.390246 4.121437 28 C 7.359261 7.823453 9.441748 7.676883 5.974097 29 C 6.582508 7.054522 8.321385 6.660291 5.505286 30 C 7.540190 7.980336 9.436512 7.705968 6.302365 31 C 8.919209 9.304584 10.739037 9.017134 7.717822 32 H 1.092570 2.819869 2.630472 2.149937 2.108218 33 H 2.801266 1.090904 3.464564 4.149151 2.583527 34 H 2.762396 1.088455 2.830492 4.234384 3.119120 35 H 2.165341 4.181712 3.547707 1.089622 2.745670 36 H 2.173325 4.243842 2.708306 1.091592 3.443731 37 H 2.164219 4.701730 4.016708 1.092077 2.717112 38 H 3.225799 2.420651 2.734211 3.779313 3.761187 39 H 3.766052 3.875919 2.128356 3.651253 4.959471 40 H 5.136661 5.075876 3.422148 5.617396 6.451581 41 H 5.627215 5.708556 3.420823 5.398474 7.033816 42 H 5.097110 2.872670 3.943404 6.407534 5.614306 43 H 4.949954 5.468416 7.200703 5.791723 3.496114 44 H 6.495968 4.465830 5.024069 7.292693 6.998827 45 H 6.352815 6.887966 8.610024 6.898630 4.855073 46 H 4.569967 5.179277 6.204789 4.639657 3.714096 47 H 8.297601 8.730635 10.426663 8.647352 6.869665 48 H 7.045083 7.476974 8.566693 6.994266 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633696 6.827453 0.000000 19 C 1.381747 2.781373 7.990722 0.000000 20 C 2.750575 1.389625 8.158219 2.421363 0.000000 21 C 3.761311 4.310889 6.813620 4.518728 4.991458 22 C 6.653461 7.303323 1.365162 8.000758 8.563182 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908489 7.807552 1.474511 9.259005 9.174054 25 C 4.884925 4.335529 7.259164 5.552318 5.060296 26 C 9.119637 9.163914 2.508819 10.482849 10.526051 27 C 8.102181 7.584414 2.482817 9.406181 8.956617 28 C 10.312647 10.156687 3.777598 11.669502 11.532982 29 C 9.421280 8.751554 3.760970 10.708809 10.114346 30 C 10.451526 9.975813 4.268980 11.775848 11.350072 31 C 11.800746 11.196995 5.702742 13.111172 12.562347 32 H 2.730164 3.848709 4.308640 3.954472 4.809372 33 H 4.129681 4.489619 3.621869 5.458312 5.741267 34 H 2.886228 4.123277 4.772290 4.158203 5.112105 35 H 4.556607 3.852605 4.095669 5.578564 5.003813 36 H 3.369181 3.012594 5.347117 4.151948 3.854500 37 H 4.537836 4.636412 4.297588 5.499070 5.579842 38 H 4.018980 2.901433 4.941868 5.074522 4.220431 39 H 3.346728 1.082510 6.629615 3.863828 2.145743 40 H 2.150206 3.863669 8.635384 1.082354 3.406818 41 H 3.833552 2.163827 8.933083 3.395037 1.083093 42 H 3.700216 4.808424 7.078017 4.385710 5.369768 43 H 7.573010 8.342653 2.208949 8.908606 9.588881 44 H 5.769254 4.883563 7.970894 6.332159 5.513938 45 H 9.243972 9.555125 2.738251 10.607683 10.889875 46 H 7.337889 6.623276 2.669538 8.598765 7.985521 47 H 11.244608 11.186991 4.651642 12.609352 12.561416 48 H 9.757895 8.831069 4.627893 10.992472 10.162619 21 22 23 24 25 21 C 0.000000 22 C 6.878605 0.000000 23 C 5.059379 8.842059 0.000000 24 C 7.796872 2.536421 9.799520 0.000000 25 C 2.090657 7.685059 5.603399 7.941584 0.000000 26 C 8.858058 3.024205 11.097966 1.399388 9.079929 27 C 7.926433 3.767809 9.757169 1.398642 7.711945 28 C 9.884350 4.405457 12.201772 2.419770 9.893034 29 C 9.056006 4.948762 10.991048 2.419813 8.649358 30 C 9.976909 5.208545 12.156848 2.794629 9.699922 31 C 11.201799 6.618674 13.431956 4.228409 10.773488 32 H 4.947209 4.215795 4.824636 5.691174 6.037780 33 H 3.195671 3.839072 6.118455 4.637767 3.873896 34 H 2.645965 4.605487 5.097895 6.031660 4.138473 35 H 6.406638 4.861294 5.736608 4.900050 6.528373 36 H 6.159552 5.777531 4.329348 6.398916 6.583051 37 H 7.008444 4.625874 5.935969 5.362740 7.594563 38 H 3.697145 5.684926 5.120547 5.623542 3.160192 39 H 4.698325 7.295128 3.367642 7.440002 4.282997 40 H 5.025296 8.494599 2.159903 9.968130 6.297049 41 H 5.777217 9.439750 2.140102 9.853647 5.528267 42 H 1.080585 6.936352 5.163019 8.177421 3.149564 43 H 7.617172 1.079287 9.813023 2.940813 8.493914 44 H 3.135119 8.509976 6.189965 8.513125 1.080679 45 H 9.031793 2.727614 11.339844 2.159958 9.481605 46 H 7.302314 4.030901 8.852336 2.142500 6.975225 47 H 10.748632 5.065560 13.191735 3.402125 10.819609 48 H 9.362580 5.889196 11.143577 3.402376 8.723563 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141410 8.073275 7.518858 8.387845 33 H 5.731810 4.917636 6.823803 6.153580 7.008351 34 H 7.067736 6.470537 8.280261 7.775371 8.595866 35 H 6.224269 4.701964 7.166590 5.886431 7.024678 36 H 7.680920 6.375557 8.741091 7.614161 8.715060 37 H 6.504473 5.571606 7.605631 6.821238 7.746787 38 H 6.955616 5.255122 7.803164 6.327448 7.532589 39 H 8.826247 7.037787 9.711290 8.112395 9.396676 40 H 11.132496 10.224388 12.368139 11.554373 12.564778 41 H 11.230623 9.507886 12.165835 10.588765 11.876835 42 H 9.167997 8.470889 10.274752 9.656084 10.499869 43 H 2.913649 4.308257 4.247042 5.307076 5.284607 44 H 9.651666 8.133036 10.353623 8.948740 10.033916 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327292 3.265160 0.000000 34 H 9.959654 2.608895 1.777350 0.000000 35 H 8.271462 3.056879 4.254535 4.738789 0.000000 36 H 9.999287 2.498746 4.718847 4.533591 1.773682 37 H 9.061955 2.475385 4.855806 4.874968 1.772259 38 H 8.700246 4.038326 2.603659 3.470056 3.477686 39 H 10.548627 4.311496 4.531879 4.585638 3.549685 40 H 13.927019 4.477946 6.132910 4.635488 6.447286 41 H 13.026630 5.789070 6.596795 6.113126 5.568029 42 H 11.771255 4.910156 3.575975 2.545161 6.840894 43 H 6.623867 5.149576 4.681490 5.390055 5.915651 44 H 11.009840 6.969149 4.770587 5.190582 7.126347 45 H 4.580014 6.836086 5.939956 7.091119 6.682240 46 H 4.595034 5.574951 4.423371 5.960528 3.854254 47 H 2.673218 8.949861 7.714434 9.121572 8.182225 48 H 2.673265 8.047486 6.637796 8.294715 6.107507 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980933 4.814121 0.000000 39 H 3.163262 4.707228 2.416147 0.000000 40 H 4.955230 6.143322 6.051624 4.946092 0.000000 41 H 4.522484 6.287176 4.770833 2.497655 4.292754 42 H 6.428754 7.184692 4.526892 5.369490 4.672706 43 H 6.811777 5.584843 6.680552 8.355608 9.334194 44 H 7.266029 8.341991 3.683773 4.666420 7.111653 45 H 7.984693 6.706383 7.484897 9.329375 11.167926 46 H 5.552136 4.969958 4.337090 6.019831 9.470242 47 H 9.723117 8.513964 8.835240 10.768336 13.269642 48 H 7.863750 7.240232 6.406028 8.085222 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244308 0.000000 43 H 10.484359 7.601790 0.000000 44 H 5.792655 4.165204 9.321240 0.000000 45 H 11.664988 9.218172 2.253679 10.135932 0.000000 46 H 8.490680 7.914062 4.778576 7.370084 4.288527 47 H 13.215795 11.090557 4.696742 11.287968 2.452414 48 H 10.533766 10.054209 6.327486 8.902266 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991717712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3242 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3512 3279. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000002920 -0.000002039 2 9 0.000000401 -0.000002169 -0.000000425 3 9 -0.000000286 0.000001301 0.000000349 4 8 -0.000000370 0.000001429 0.000000618 5 7 0.000000254 -0.000000967 0.000002756 6 7 -0.000000184 -0.000000093 -0.000001266 7 7 -0.000000530 0.000000140 0.000004028 8 7 -0.000000052 -0.000000620 0.000005113 9 7 -0.000000349 0.000002223 -0.000000575 10 6 0.000000058 0.000000039 0.000000254 11 6 0.000000190 -0.000000263 -0.000001498 12 6 0.000000176 -0.000001115 0.000001392 13 6 0.000000008 0.000000415 0.000000323 14 6 -0.000000096 0.000001092 -0.000002523 15 6 0.000000358 -0.000001097 -0.000001824 16 6 0.000000210 -0.000000725 0.000000036 17 6 -0.000000391 0.000001876 0.000000492 18 6 0.000000439 -0.000001247 -0.000001692 19 6 -0.000000054 -0.000000456 -0.000000135 20 6 -0.000000442 0.000002194 0.000000581 21 6 0.000000493 -0.000001877 0.000003594 22 6 0.000000490 -0.000002612 -0.000001982 23 6 -0.000000136 0.000001026 0.000000414 24 6 0.000000022 -0.000000461 -0.000001485 25 6 -0.000000203 0.000000390 0.000004836 26 6 0.000000272 -0.000001228 -0.000001734 27 6 -0.000000124 0.000001008 -0.000000766 28 6 0.000000248 -0.000000471 -0.000001731 29 6 -0.000000225 0.000001738 -0.000000694 30 6 -0.000000150 0.000000898 -0.000000830 31 6 -0.000000379 0.000001556 -0.000000898 32 1 0.000000244 -0.000001261 -0.000001896 33 1 0.000000175 -0.000001383 0.000001366 34 1 0.000000433 -0.000002293 0.000000960 35 1 -0.000000272 0.000001898 -0.000002334 36 1 -0.000000230 0.000001449 -0.000002628 37 1 0.000000031 0.000000648 -0.000003840 38 1 -0.000000345 0.000001406 0.000001710 39 1 -0.000000563 0.000002777 0.000000728 40 1 0.000000286 -0.000001357 -0.000000245 41 1 -0.000000620 0.000003332 0.000000897 42 1 0.000000388 -0.000002835 0.000003571 43 1 0.000000756 -0.000003555 -0.000002069 44 1 -0.000000454 0.000001220 0.000005849 45 1 0.000000529 -0.000002412 -0.000002088 46 1 -0.000000315 0.000001684 -0.000000649 47 1 0.000000249 -0.000001211 -0.000001786 48 1 -0.000000535 0.000002893 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001592 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 0.000000067 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 8.09D-11 DEPred=-1.98D-11 R=-4.10D+00 Trust test=-4.10D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.60815209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 -0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.524388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742074 2.564959 2 9 0 -3.544095 -1.096326 1.742061 3 9 0 -7.012062 -1.095463 -1.396312 4 8 0 -0.865234 0.259276 -1.277704 5 7 0 -2.115878 2.041381 0.698020 6 7 0 1.541445 -1.027590 0.241453 7 7 0 -1.825214 2.732968 -0.428542 8 7 0 -3.466580 3.760630 0.715366 9 7 0 8.631471 0.989049 -1.646319 10 6 0 -1.554566 -0.222007 -0.147392 11 6 0 -0.891107 -1.573623 0.259085 12 6 0 -1.418870 0.803650 1.001181 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807392 -2.533713 -0.931449 15 6 0 0.474804 -1.398862 0.874058 16 6 0 -3.958746 -0.882455 0.470403 17 6 0 -3.520399 -0.262409 -1.771218 18 6 0 2.647328 -0.984032 1.066488 19 6 0 -5.295153 -1.103970 0.198060 20 6 0 -4.854916 -0.471504 -2.097409 21 6 0 -3.096836 2.668743 1.361337 22 6 0 2.403780 -1.338299 2.362191 23 6 0 -5.719127 -0.888645 -1.101632 24 6 0 3.943465 -0.568811 0.499211 25 6 0 -2.662903 3.751181 -0.373851 26 6 0 5.124085 -0.627876 1.248167 27 6 0 4.002230 -0.102818 -0.818210 28 6 0 6.330485 -0.227843 0.702093 29 6 0 5.204175 0.298854 -1.375159 30 6 0 6.375561 0.238882 -0.615462 31 6 0 7.623714 0.653807 -1.186143 32 1 0 -1.536246 -2.013694 1.023181 33 1 0 -0.361598 1.030404 1.145509 34 1 0 -1.833013 0.414635 1.929560 35 1 0 -0.149578 -2.126528 -1.698754 36 1 0 -1.795146 -2.698584 -1.365882 37 1 0 -0.410383 -3.497906 -0.606873 38 1 0 -1.056862 1.213271 -1.356937 39 1 0 -2.821393 0.056178 -2.533924 40 1 0 -5.975928 -1.431740 0.973045 41 1 0 -5.224418 -0.316784 -3.103699 42 1 0 -3.499212 2.303503 2.295339 43 1 0 3.089954 -1.379080 3.194275 44 1 0 -2.689082 4.508828 -1.144015 45 1 0 5.108143 -0.995799 2.267438 46 1 0 3.089275 -0.059042 -1.398367 47 1 0 7.239649 -0.277991 1.289810 48 1 0 5.240090 0.660234 -2.396367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623203 4.258279 6.295465 0.000000 5 N 5.099199 3.602088 6.180505 2.939983 0.000000 6 N 2.557090 5.302760 8.709154 3.123454 4.796149 7 N 5.967287 4.725417 6.518961 2.785999 1.353484 8 N 7.173806 4.964890 6.372697 4.795707 2.186438 9 N 9.345742 12.809151 15.783784 9.531834 11.050287 10 C 3.869017 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690727 2.945402 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086965 6.386125 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029059 4.310209 16 C 5.222991 1.354544 3.585071 3.732191 3.463638 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969033 4.402175 5.654824 19 C 6.521440 2.334567 2.343047 4.864207 4.500110 20 C 7.398971 4.104898 2.352476 4.138057 4.650951 21 C 5.973845 3.810608 6.091213 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146604 5.883793 23 C 7.483051 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608318 11.130765 5.192950 6.600626 25 C 7.102588 5.362081 6.591704 4.030132 2.090827 26 C 4.703768 8.694868 12.429721 6.560412 7.735933 27 C 4.972218 8.030509 11.074031 4.902494 6.657911 28 C 6.076777 9.967103 13.534387 7.478987 8.745881 29 C 6.288668 9.391263 12.295568 6.070320 7.804976 30 C 6.760816 10.283010 13.476597 7.271045 8.779452 31 C 8.190626 11.677213 14.741440 8.498604 10.016740 32 H 2.769236 2.321597 6.056539 3.303138 4.109178 33 H 3.306463 3.873906 7.430265 2.592344 2.073600 34 H 3.422980 2.290406 6.337536 3.353696 2.059856 35 H 4.374096 4.941991 6.946096 2.526164 5.194451 36 H 4.778499 3.909650 5.457759 3.101846 5.179752 37 H 3.805960 4.594043 7.069450 3.843607 5.940973 38 H 5.231910 4.596125 6.387192 0.976271 2.455633 39 H 6.478652 4.487161 4.492454 2.333644 3.858011 40 H 6.916777 2.572489 2.607779 5.834775 5.199827 41 H 8.356734 5.187733 2.591753 4.761155 5.447664 42 H 5.871819 3.444847 6.125470 4.887058 2.129260 43 H 2.452043 6.797020 11.099759 6.190825 6.710553 44 H 8.040140 6.362251 7.082364 4.626337 3.132084 45 H 4.433534 8.668757 12.662242 7.058645 7.992122 46 H 4.901233 7.412142 10.154367 3.969134 5.991680 47 H 6.775763 10.824202 14.525660 8.518798 9.656894 48 H 7.110883 9.867828 12.417642 6.219900 8.098955 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670825 12.634162 0.000000 10 C 3.222645 2.980633 4.501283 10.366715 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562877 2.435465 3.608121 10.394854 1.545835 13 C 4.666825 3.413788 4.407097 11.812877 1.534895 14 C 3.026737 5.387654 7.028658 10.100150 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506867 4.293174 4.675518 12.903357 2.568647 17 C 5.500782 3.694417 4.729782 12.216779 2.550087 18 C 1.380420 6.004569 7.746934 6.860200 4.439606 19 C 6.837162 5.211065 5.222607 14.203286 3.858652 20 C 6.833223 4.715172 5.267840 13.572742 3.841501 21 C 6.035782 2.196546 1.321441 12.223771 3.607118 22 C 2.310345 6.499831 7.948096 7.763301 4.817947 23 C 7.385058 5.360194 5.476422 14.483165 4.324182 24 C 2.458987 6.711194 8.584843 5.385873 5.546774 25 C 6.394669 1.319648 1.353654 11.696642 4.131092 26 C 3.742801 7.899328 9.661386 4.826412 6.834961 27 C 2.834352 6.492505 8.547584 4.827817 5.598408 28 C 4.877160 8.749867 10.577834 3.505767 7.930680 29 C 4.217639 7.498887 9.567453 3.506602 6.889069 30 C 5.070201 8.573688 10.537625 2.591244 7.957287 31 C 6.469863 9.704592 11.673161 1.157465 9.278301 32 H 3.325008 4.972103 6.096208 10.932757 2.140261 33 H 2.945205 2.741994 4.156930 9.416545 2.159467 34 H 4.039392 3.306868 3.916439 11.073496 2.190109 35 H 2.798504 5.294893 7.175590 9.317532 2.829825 36 H 4.063076 5.511920 6.989043 11.063075 2.770564 37 H 3.260636 6.391975 7.985925 10.147331 3.500255 38 H 3.785169 1.939527 4.073109 9.695247 1.941838 39 H 5.283145 3.548269 4.969619 11.525024 2.716206 40 H 7.563693 6.044640 5.772689 15.036536 4.718822 41 H 7.581042 5.292641 5.856668 13.993385 4.713444 42 H 6.381445 3.225869 2.149558 12.822555 4.015817 43 H 3.352698 7.361563 8.691935 7.729670 5.837561 44 H 7.104140 2.100440 2.149791 11.865753 4.966003 45 H 4.102068 8.321265 9.927659 5.627696 7.128944 46 H 2.454154 5.734813 7.876356 5.645876 4.812146 47 H 5.842130 9.705172 11.457041 3.487609 8.911055 48 H 4.846321 7.621489 9.751997 3.488862 7.211352 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823987 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442302 5.911485 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843548 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906920 2.534533 3.630151 6.128946 5.435022 22 C 3.915956 4.588349 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943723 5.557900 7.046801 5.336504 3.586238 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168894 6.702278 8.340924 6.600406 4.727598 27 C 5.221932 5.789662 7.053491 5.390226 4.121435 28 C 7.359265 7.823422 9.441743 7.676900 5.974099 29 C 6.582506 7.054540 8.321400 6.660274 5.505285 30 C 7.540191 7.980329 9.436517 7.705969 6.302365 31 C 8.919210 9.304578 10.739044 9.017134 7.717823 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766053 3.875919 2.128356 3.651255 4.959475 40 H 5.136660 5.075878 3.422148 5.617402 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097121 2.872669 3.943433 6.407552 5.614299 43 H 4.949953 5.468406 7.200697 5.791725 3.496113 44 H 6.495969 4.465832 5.024070 7.292690 6.998828 45 H 6.352823 6.887911 8.610011 6.898667 4.855079 46 H 4.569961 5.179328 6.204815 4.639615 3.714093 47 H 8.297605 8.730591 10.426653 8.647378 6.869667 48 H 7.045079 7.477009 8.566715 6.994236 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761337 4.310912 6.813599 4.518758 4.991485 22 C 6.653450 7.303321 1.365162 8.000747 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908485 7.807559 1.474511 9.259004 9.174061 25 C 4.884931 4.335532 7.259158 5.552325 5.060300 26 C 9.119624 9.163915 2.508820 10.482839 10.526053 27 C 8.102191 7.584433 2.482817 9.406191 8.956635 28 C 10.312637 10.156691 3.777598 11.669495 11.532986 29 C 9.421290 8.751574 3.760971 10.708820 10.114366 30 C 10.451527 9.975825 4.268981 11.775850 11.350085 31 C 11.800747 11.197009 5.702743 13.111176 12.562362 32 H 2.730160 3.848705 4.308640 3.954467 4.809366 33 H 4.129682 4.489619 3.621856 5.458313 5.741267 34 H 2.886229 4.123277 4.772277 4.158205 5.112105 35 H 4.556613 3.852612 4.095674 5.578572 5.003822 36 H 3.369189 3.012597 5.347120 4.151958 3.854505 37 H 4.537840 4.636414 4.297591 5.499075 5.579846 38 H 4.018977 2.901426 4.941878 5.074519 4.220424 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700255 4.808455 7.077988 4.385757 5.369808 43 H 7.572997 8.342651 2.208950 8.908592 9.588877 44 H 5.769257 4.883562 7.970892 6.332162 5.513937 45 H 9.243953 9.555121 2.738253 10.607667 10.889872 46 H 7.337909 6.623304 2.669538 8.598784 7.985546 47 H 11.244593 11.186991 4.651642 12.609339 12.561417 48 H 9.757913 8.831096 4.627893 10.992490 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878581 0.000000 23 C 5.059410 8.842051 0.000000 24 C 7.796849 2.536422 9.799524 0.000000 25 C 2.090657 7.685051 5.603405 7.941578 0.000000 26 C 8.857993 3.024204 11.097963 1.399388 9.079883 27 C 7.926456 3.767811 9.757183 1.398642 7.711988 28 C 9.884290 4.405457 12.201771 2.419770 9.892993 29 C 9.056024 4.948764 10.991064 2.419813 8.649398 30 C 9.976887 5.208547 12.156856 2.794630 9.699920 31 C 11.201777 6.618676 13.431965 4.228409 10.773487 32 H 4.947222 4.215793 4.824630 5.691174 6.037784 33 H 3.195663 3.839061 6.118456 4.637753 3.873898 34 H 2.645965 4.605471 5.097895 6.031647 4.138473 35 H 6.406645 4.861298 5.736617 4.900054 6.528371 36 H 6.159571 5.777533 4.329357 6.398919 6.583053 37 H 7.008455 4.625879 5.935974 5.362742 7.594564 38 H 3.697149 5.684933 5.120542 5.623554 3.160192 39 H 4.698343 7.295131 3.367642 7.440014 4.282999 40 H 5.025326 8.494585 2.159903 9.968125 6.297058 41 H 5.777243 9.439749 2.140102 9.853657 5.528270 42 H 1.080585 6.936318 5.163065 8.177389 3.149564 43 H 7.617145 1.079287 9.813014 2.940814 8.493907 44 H 3.135119 8.509972 6.189966 8.513124 1.080679 45 H 9.031698 2.727611 11.339836 2.159959 9.481528 46 H 7.302379 4.030905 8.852357 2.142500 6.975312 47 H 10.748548 5.065559 13.191731 3.402125 10.819544 48 H 9.362628 5.889200 11.143599 3.402376 8.723636 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141407 8.073278 7.518856 8.387845 33 H 5.731767 4.917659 6.823766 6.153597 7.008341 34 H 7.067697 6.470553 8.280227 7.775384 8.595855 35 H 6.224293 4.701943 7.166609 5.886413 7.024680 36 H 7.680940 6.375540 8.741108 7.614145 8.715062 37 H 6.504504 5.571573 7.605656 6.821210 7.746786 38 H 6.955609 5.255161 7.803160 6.327485 7.532604 39 H 8.826254 7.037811 9.711300 8.112420 9.396693 40 H 11.132483 10.224395 12.368128 11.554381 12.564777 41 H 11.230629 9.507906 12.165844 10.588787 11.876852 42 H 9.167922 8.470902 10.274681 9.656092 10.499836 43 H 2.913646 4.308262 4.247041 5.307082 5.284611 44 H 9.651624 8.133086 10.353587 8.948788 10.033921 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327282 3.265164 0.000000 34 H 9.959643 2.608903 1.777350 0.000000 35 H 8.271463 3.056879 4.254527 4.738789 0.000000 36 H 9.999288 2.498745 4.718845 4.533597 1.773681 37 H 9.061952 2.475385 4.855802 4.874971 1.772259 38 H 8.700262 4.038326 2.603664 3.470057 3.477680 39 H 10.548646 4.311493 4.531879 4.585638 3.549691 40 H 13.927019 4.477942 6.132911 4.635490 6.447293 41 H 13.026649 5.789064 6.596795 6.113125 5.568038 42 H 11.771223 4.910174 3.575963 2.545159 6.840906 43 H 6.623871 5.149574 4.681481 5.390039 5.915655 44 H 11.009847 6.969151 4.770590 5.190582 7.126343 45 H 4.580013 6.836095 5.939890 7.091060 6.682279 46 H 4.595033 5.574944 4.423428 5.960569 3.854205 47 H 2.673218 8.949866 7.714382 9.121525 8.182254 48 H 2.673265 8.047481 6.637833 8.294743 6.107474 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163260 4.707229 2.416140 0.000000 40 H 4.955241 6.143328 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428783 7.184709 4.526898 5.369515 4.672754 43 H 6.811778 5.584846 6.680561 8.355612 9.334177 44 H 7.266026 8.341989 3.683772 4.666417 7.111656 45 H 7.984729 6.706439 7.484876 9.329377 11.167906 46 H 5.552099 4.969894 4.337158 6.019864 9.470259 47 H 9.723142 8.514003 8.835226 10.768342 13.269626 48 H 7.863721 7.240184 6.406081 8.085253 11.896570 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484357 7.601750 0.000000 44 H 5.792653 4.165204 9.321238 0.000000 45 H 11.664990 9.218065 2.253667 10.135860 0.000000 46 H 8.490706 7.914116 4.778583 7.370179 4.288527 47 H 13.215801 11.090461 4.696739 11.287908 2.452412 48 H 10.533794 10.054245 6.327493 8.902350 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989083028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000616 -0.000002929 -0.000002049 2 9 0.000000432 -0.000002136 -0.000000392 3 9 -0.000000258 0.000001312 0.000000374 4 8 -0.000000236 0.000001383 0.000000564 5 7 -0.000000038 -0.000000824 0.000002933 6 7 0.000000236 -0.000000378 -0.000001475 7 7 -0.000000033 0.000000487 0.000003437 8 7 0.000000067 -0.000001152 0.000005127 9 7 -0.000000422 0.000002166 -0.000000660 10 6 -0.000000035 0.000000112 0.000000149 11 6 0.000000094 -0.000000390 -0.000001495 12 6 0.000000180 -0.000001244 0.000001268 13 6 -0.000000155 0.000000403 0.000000174 14 6 -0.000000112 0.000000978 -0.000002661 15 6 0.000000206 -0.000000942 -0.000001511 16 6 0.000000113 -0.000000698 -0.000000080 17 6 -0.000000361 0.000001862 0.000000596 18 6 0.000000159 -0.000001022 -0.000001541 19 6 0.000000132 -0.000000448 0.000000007 20 6 -0.000000427 0.000002190 0.000000639 21 6 0.000000093 -0.000001640 0.000003988 22 6 0.000000615 -0.000002684 -0.000001949 23 6 -0.000000221 0.000001010 0.000000296 24 6 0.000000156 -0.000000428 -0.000001376 25 6 -0.000000274 0.000000292 0.000005051 26 6 0.000000328 -0.000001261 -0.000001722 27 6 -0.000000186 0.000001078 -0.000000935 28 6 0.000000121 -0.000000628 -0.000001461 29 6 -0.000000350 0.000001741 -0.000000667 30 6 -0.000000130 0.000000926 -0.000001065 31 6 -0.000000225 0.000001665 -0.000000742 32 1 0.000000336 -0.000001250 -0.000001863 33 1 0.000000229 -0.000001341 0.000001358 34 1 0.000000388 -0.000002308 0.000000964 35 1 -0.000000289 0.000001923 -0.000002286 36 1 -0.000000173 0.000001479 -0.000002588 37 1 -0.000000007 0.000000653 -0.000003802 38 1 -0.000000344 0.000001513 0.000001737 39 1 -0.000000542 0.000002766 0.000000804 40 1 0.000000258 -0.000001366 -0.000000245 41 1 -0.000000674 0.000003329 0.000000848 42 1 0.000000418 -0.000002750 0.000003455 43 1 0.000000731 -0.000003569 -0.000002181 44 1 -0.000000394 0.000001159 0.000005838 45 1 0.000000524 -0.000002442 -0.000002161 46 1 -0.000000298 0.000001704 -0.000000626 47 1 0.000000298 -0.000001239 -0.000001783 48 1 -0.000000544 0.000002937 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001591 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 0.000000033 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.91D-11 DEPred=-2.52D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.54525783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 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0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 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0.00000 0.00000 -0.00776 D85 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03206 0.00000 0.00000 0.00003 0.00003 -3.03203 D90 0.11021 0.00000 0.00000 0.00003 0.00003 0.11025 D91 0.11474 0.00000 0.00000 0.00003 0.00003 0.11477 D92 -3.02617 0.00000 0.00000 0.00003 0.00003 -3.02614 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.906090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742070 2.564965 2 9 0 -3.544096 -1.096316 1.742065 3 9 0 -7.012061 -1.095464 -1.396309 4 8 0 -0.865232 0.259271 -1.277705 5 7 0 -2.115878 2.041383 0.698013 6 7 0 1.541445 -1.027590 0.241457 7 7 0 -1.825209 2.732969 -0.428549 8 7 0 -3.466587 3.760626 0.715346 9 7 0 8.631468 0.989055 -1.646320 10 6 0 -1.554564 -0.222008 -0.147392 11 6 0 -0.891107 -1.573622 0.259092 12 6 0 -1.418869 0.803653 1.001178 13 6 0 -3.034123 -0.459187 -0.479891 14 6 0 -0.807392 -2.533718 -0.931438 15 6 0 0.474805 -1.398860 0.874063 16 6 0 -3.958746 -0.882451 0.470406 17 6 0 -3.520397 -0.262415 -1.771218 18 6 0 2.647329 -0.984032 1.066490 19 6 0 -5.295153 -1.103966 0.198063 20 6 0 -4.854914 -0.471510 -2.097409 21 6 0 -3.096843 2.668741 1.361322 22 6 0 2.403783 -1.338298 2.362194 23 6 0 -5.719126 -0.888646 -1.101630 24 6 0 3.943465 -0.568810 0.499212 25 6 0 -2.662903 3.751178 -0.373865 26 6 0 5.124092 -0.627913 1.248154 27 6 0 4.002222 -0.102780 -0.818196 28 6 0 6.330491 -0.227878 0.702081 29 6 0 5.204166 0.298894 -1.375145 30 6 0 6.375560 0.238886 -0.615461 31 6 0 7.623712 0.653813 -1.186142 32 1 0 -1.536246 -2.013690 1.023190 33 1 0 -0.361598 1.030409 1.145505 34 1 0 -1.833013 0.414641 1.929558 35 1 0 -0.149577 -2.126536 -1.698744 36 1 0 -1.795146 -2.698589 -1.365871 37 1 0 -0.410385 -3.497910 -0.606858 38 1 0 -1.056856 1.213266 -1.356940 39 1 0 -2.821390 0.056168 -2.533925 40 1 0 -5.975929 -1.431732 0.973049 41 1 0 -5.224417 -0.316795 -3.103700 42 1 0 -3.499224 2.303502 2.295322 43 1 0 3.089957 -1.379075 3.194277 44 1 0 -2.689080 4.508824 -1.144031 45 1 0 5.108155 -0.995869 2.267414 46 1 0 3.089262 -0.058976 -1.398342 47 1 0 7.239661 -0.278056 1.289786 48 1 0 5.240077 0.660304 -2.396343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099204 3.602084 6.180503 2.939983 0.000000 6 N 2.557090 5.302761 8.709153 3.123453 4.796150 7 N 5.967290 4.725417 6.518965 2.786002 1.353485 8 N 7.173812 4.964881 6.372683 4.795705 2.186438 9 N 9.345742 12.809148 15.783781 9.531829 11.050282 10 C 3.869019 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690732 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912642 14 C 3.907789 4.086966 6.386125 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029060 4.310209 16 C 5.222994 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229185 9.969033 4.402174 5.654826 19 C 6.521443 2.334567 2.343047 4.864207 4.500107 20 C 7.398973 4.104898 2.352476 4.138058 4.650950 21 C 5.973852 3.810598 6.091199 4.213087 1.340094 22 C 1.716314 5.985012 10.141176 5.146605 5.883798 23 C 7.483053 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608318 11.130765 5.192948 6.600626 25 C 7.102593 5.362076 6.591700 4.030132 2.090827 26 C 4.703768 8.694873 12.429723 6.560416 7.735953 27 C 4.972217 8.030502 11.074027 4.902483 6.657888 28 C 6.076777 9.967107 13.534388 7.478990 8.745897 29 C 6.288667 9.391257 12.295564 6.070309 7.804954 30 C 6.760815 10.283008 13.476595 7.271041 8.779449 31 C 8.190625 11.677212 14.741438 8.498600 10.016736 32 H 2.769236 2.321598 6.056539 3.303139 4.109176 33 H 3.306468 3.873905 7.430264 2.592344 2.073600 34 H 3.422984 2.290404 6.337535 3.353696 2.059856 35 H 4.374093 4.941991 6.946097 2.526165 5.194453 36 H 4.778498 3.909651 5.457759 3.101846 5.179751 37 H 3.805957 4.594043 7.069449 3.843608 5.940973 38 H 5.231911 4.596125 6.387194 0.976271 2.455633 39 H 6.478653 4.487161 4.492455 2.333644 3.858011 40 H 6.916780 2.572489 2.607778 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761156 5.447663 42 H 5.871827 3.444832 6.125450 4.887056 2.129260 43 H 2.452044 6.797024 11.099762 6.190826 6.710558 44 H 8.040144 6.362248 7.082363 4.626337 3.132084 45 H 4.433533 8.668767 12.662244 7.058654 7.992157 46 H 4.901232 7.412130 10.154361 3.969113 5.991636 47 H 6.775762 10.824210 14.525662 8.518804 9.656920 48 H 7.110882 9.867817 12.417636 6.219885 8.098919 6 7 8 9 10 6 N 0.000000 7 N 5.091667 0.000000 8 N 6.944924 2.249154 0.000000 9 N 7.609139 10.670815 12.634160 0.000000 10 C 3.222645 2.980636 4.501280 10.366712 0.000000 11 C 2.493145 4.460059 5.940998 10.043772 1.559572 12 C 3.562877 2.435465 3.608121 10.394850 1.545835 13 C 4.666824 3.413791 4.407089 11.812874 1.534896 14 C 3.026738 5.387657 7.028654 10.100152 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506867 4.293176 4.675508 12.903355 2.568647 17 C 5.500781 3.694422 4.729773 12.216776 2.550087 18 C 1.380419 6.004568 7.746938 6.860199 4.439606 19 C 6.837162 5.211068 5.222594 14.203284 3.858652 20 C 6.833222 4.715178 5.267828 13.572739 3.841501 21 C 6.035784 2.196547 1.321441 12.223770 3.607114 22 C 2.310345 6.499833 7.948105 7.763300 4.817949 23 C 7.385057 5.360198 5.476409 14.483163 4.324182 24 C 2.458987 6.711191 8.584847 5.385873 5.546773 25 C 6.394669 1.319648 1.353653 11.696636 4.131091 26 C 3.742799 7.899345 9.661414 4.826413 6.834966 27 C 2.834354 6.492476 8.547559 4.827817 5.598399 28 C 4.877159 8.749879 10.577858 3.505768 7.930683 29 C 4.217641 7.498859 9.567429 3.506602 6.889061 30 C 5.070201 8.573680 10.537626 2.591244 7.957285 31 C 6.469863 9.704584 11.673160 1.157465 9.278298 32 H 3.325008 4.972104 6.096204 10.932757 2.140262 33 H 2.945205 2.741991 4.156932 9.416540 2.159467 34 H 4.039391 3.306868 3.916439 11.073492 2.190108 35 H 2.798503 5.294897 7.175588 9.317533 2.829825 36 H 4.063075 5.511923 6.989036 11.063077 2.770564 37 H 3.260637 6.391977 7.985921 10.147337 3.500255 38 H 3.785166 1.939529 4.073108 9.695238 1.941837 39 H 5.283144 3.548274 4.969612 11.525020 2.716205 40 H 7.563694 6.044642 5.772676 15.036534 4.718822 41 H 7.581041 5.292646 5.856657 13.993382 4.713444 42 H 6.381448 3.225870 2.149558 12.822558 4.015812 43 H 3.352698 7.361565 8.691945 7.729668 5.837563 44 H 7.104140 2.100440 2.149791 11.865744 4.966003 45 H 4.102064 8.321297 9.927706 5.627697 7.128953 46 H 2.454158 5.734761 7.876306 5.645876 4.812128 47 H 5.842128 9.705195 11.457080 3.487610 8.911062 48 H 4.846324 7.621444 9.751953 3.488861 7.211339 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823988 4.481740 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676961 4.442303 5.911485 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741257 4.799342 2.435528 4.689842 6.172158 21 C 4.906917 2.534533 3.630143 6.128941 5.435023 22 C 3.915957 4.588354 6.198476 4.752756 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557900 7.046800 5.336503 3.586237 25 C 5.647423 3.482279 4.228028 6.576757 6.158363 26 C 6.168892 6.702292 8.340928 6.600396 4.727597 27 C 5.221934 5.789644 7.053484 5.390239 4.121436 28 C 7.359263 7.823433 9.441746 7.676892 5.974097 29 C 6.582508 7.054523 8.321393 6.660286 5.505286 30 C 7.540191 7.980326 9.436515 7.705970 6.302365 31 C 8.919210 9.304574 10.739041 9.017136 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745670 36 H 2.173325 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779309 3.761192 39 H 3.766052 3.875919 2.128356 3.651255 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451577 41 H 5.627216 5.708556 3.420823 5.398479 7.033818 42 H 5.097116 2.872670 3.943422 6.407545 5.614300 43 H 4.949953 5.468410 7.200700 5.791724 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352818 6.887937 8.610018 6.898647 4.855076 46 H 4.569965 5.179293 6.204802 4.639640 3.714095 47 H 8.297603 8.730609 10.426659 8.647365 6.869666 48 H 7.045082 7.476982 8.566705 6.994255 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827457 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761326 4.310903 6.813604 4.518745 4.991474 22 C 6.653453 7.303323 1.365162 8.000749 8.563181 23 C 2.360142 2.382209 8.643345 1.383949 1.382910 24 C 7.908485 7.807558 1.474511 9.259003 9.174060 25 C 4.884928 4.335530 7.259160 5.552321 5.060298 26 C 9.119629 9.163918 2.508820 10.482842 10.526054 27 C 8.102185 7.584427 2.482817 9.406186 8.956630 28 C 10.312640 10.156692 3.777598 11.669497 11.532987 29 C 9.421284 8.751568 3.760971 10.708815 10.114361 30 C 10.451525 9.975823 4.268980 11.775849 11.350083 31 C 11.800745 11.197006 5.702742 13.111174 12.562359 32 H 2.730161 3.848705 4.308639 3.954467 4.809367 33 H 4.129681 4.489619 3.621858 5.458312 5.741267 34 H 2.886228 4.123277 4.772278 4.158203 5.112104 35 H 4.556614 3.852613 4.095671 5.578573 5.003823 36 H 3.369189 3.012596 5.347119 4.151958 3.854504 37 H 4.537840 4.636414 4.297591 5.499075 5.579846 38 H 4.018978 2.901430 4.941875 5.074520 4.220428 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700239 4.808443 7.077996 4.385738 5.369792 43 H 7.573000 8.342653 2.208949 8.908595 9.588879 44 H 5.769255 4.883562 7.970893 6.332160 5.513937 45 H 9.243960 9.555125 2.738251 10.607672 10.889875 46 H 7.337898 6.623293 2.669538 8.598775 7.985538 47 H 11.244599 11.186994 4.651642 12.609344 12.561420 48 H 9.757904 8.831087 4.627893 10.992482 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878590 0.000000 23 C 5.059398 8.842053 0.000000 24 C 7.796853 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603401 7.941578 0.000000 26 C 8.858020 3.024204 11.097965 1.399388 9.079905 27 C 7.926434 3.767810 9.757178 1.398642 7.711959 28 C 9.884313 4.405457 12.201773 2.419770 9.893012 29 C 9.056003 4.948763 10.991059 2.419813 8.649370 30 C 9.976888 5.208546 12.156854 2.794630 9.699916 31 C 11.201777 6.618674 13.431963 4.228409 10.773482 32 H 4.947217 4.215793 4.824631 5.691174 6.037783 33 H 3.195666 3.839066 6.118455 4.637754 3.873897 34 H 2.645965 4.605475 5.097894 6.031646 4.138473 35 H 6.406643 4.861295 5.736618 4.900053 6.528372 36 H 6.159564 5.777532 4.329357 6.398918 6.583052 37 H 7.008450 4.625877 5.935974 5.362744 7.594564 38 H 3.697148 5.684933 5.120544 5.623550 3.160193 39 H 4.698336 7.295132 3.367642 7.440012 4.282998 40 H 5.025313 8.494588 2.159903 9.968125 6.297053 41 H 5.777232 9.439751 2.140102 9.853656 5.528268 42 H 1.080585 6.936329 5.163047 8.177396 3.149564 43 H 7.617155 1.079287 9.813016 2.940813 8.493912 44 H 3.135119 8.509976 6.189965 8.513123 1.080679 45 H 9.031742 2.727612 11.339839 2.159958 9.481569 46 H 7.302335 4.030903 8.852349 2.142500 6.975259 47 H 10.748584 5.065559 13.191734 3.402125 10.819577 48 H 9.362591 5.889198 11.143592 3.402376 8.723589 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141409 8.073276 7.518857 8.387845 33 H 5.731785 4.917638 6.823779 6.153578 7.008338 34 H 7.067711 6.470536 8.280237 7.775368 8.595852 35 H 6.224280 4.701956 7.166600 5.886425 7.024681 36 H 7.680930 6.375551 8.741100 7.614156 8.715063 37 H 6.504489 5.571595 7.605645 6.821230 7.746791 38 H 6.955615 5.255140 7.803164 6.327465 7.532597 39 H 8.826255 7.037804 9.711300 8.112413 9.396690 40 H 11.132487 10.224391 12.368131 11.554376 12.564776 41 H 11.230630 9.507902 12.165844 10.588783 11.876850 42 H 9.167951 8.470884 10.274707 9.656075 10.499840 43 H 2.913647 4.308259 4.247041 5.307079 5.284609 44 H 9.651646 8.133055 10.353605 8.948758 10.033915 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327279 3.265164 0.000000 34 H 9.959640 2.608900 1.777350 0.000000 35 H 8.271465 3.056879 4.254528 4.738788 0.000000 36 H 9.999289 2.498746 4.718845 4.533595 1.773681 37 H 9.061958 2.475384 4.855803 4.874969 1.772259 38 H 8.700254 4.038326 2.603661 3.470056 3.477681 39 H 10.548643 4.311493 4.531879 4.585637 3.549692 40 H 13.927018 4.477942 6.132911 4.635488 6.447294 41 H 13.026646 5.789065 6.596795 6.113125 5.568039 42 H 11.771226 4.910168 3.575967 2.545160 6.840902 43 H 6.623869 5.149574 4.681486 5.390043 5.915652 44 H 11.009839 6.969150 4.770589 5.190582 7.126345 45 H 4.580014 6.836089 5.939922 7.091085 6.682258 46 H 4.595034 5.574948 4.423387 5.960539 3.854235 47 H 2.673218 8.949863 7.714404 9.121543 8.182239 48 H 2.673265 8.047484 6.637802 8.294719 6.107495 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814118 0.000000 39 H 3.163259 4.707229 2.416144 0.000000 40 H 4.955241 6.143327 6.051623 4.946092 0.000000 41 H 4.522487 6.287179 4.770830 2.497655 4.292754 42 H 6.428773 7.184702 4.526896 5.369505 4.672734 43 H 6.811778 5.584844 6.680560 8.355612 9.334180 44 H 7.266026 8.341990 3.683773 4.666418 7.111653 45 H 7.984710 6.706410 7.484890 9.329380 11.167912 46 H 5.552122 4.969934 4.337120 6.019852 9.470250 47 H 9.723129 8.513984 8.835237 10.768344 13.269631 48 H 7.863739 7.240215 6.406051 8.085243 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244332 0.000000 43 H 10.484358 7.601763 0.000000 44 H 5.792653 4.165204 9.321242 0.000000 45 H 11.664992 9.218112 2.253673 10.135900 0.000000 46 H 8.490699 7.914076 4.778579 7.370123 4.288527 47 H 13.215803 11.090500 4.696740 11.287940 2.452413 48 H 10.533788 10.054213 6.327489 8.902298 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991251105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1475 492. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000637 -0.000002955 -0.000002013 2 9 0.000000430 -0.000002170 -0.000000360 3 9 -0.000000234 0.000001311 0.000000355 4 8 -0.000000319 0.000001441 0.000000626 5 7 0.000000165 -0.000000837 0.000002775 6 7 -0.000000165 -0.000000217 -0.000001357 7 7 -0.000000365 0.000000317 0.000003735 8 7 -0.000000042 -0.000000851 0.000005259 9 7 -0.000000237 0.000002240 -0.000000675 10 6 0.000000002 0.000000046 0.000000182 11 6 0.000000158 -0.000000367 -0.000001508 12 6 0.000000171 -0.000001262 0.000001374 13 6 0.000000030 0.000000418 0.000000333 14 6 -0.000000112 0.000001065 -0.000002572 15 6 0.000000336 -0.000000967 -0.000001778 16 6 0.000000184 -0.000000713 -0.000000042 17 6 -0.000000422 0.000001875 0.000000470 18 6 0.000000388 -0.000001172 -0.000001622 19 6 -0.000000042 -0.000000463 -0.000000113 20 6 -0.000000419 0.000002196 0.000000595 21 6 0.000000197 -0.000001721 0.000003775 22 6 0.000000503 -0.000002629 -0.000001914 23 6 -0.000000205 0.000001012 0.000000389 24 6 0.000000101 -0.000000470 -0.000001410 25 6 -0.000000069 0.000000225 0.000004856 26 6 0.000000318 -0.000001228 -0.000001681 27 6 -0.000000110 0.000001053 -0.000000908 28 6 0.000000227 -0.000000412 -0.000001847 29 6 -0.000000029 0.000001713 -0.000000589 30 6 -0.000000025 0.000000956 -0.000001033 31 6 -0.000000790 0.000001450 -0.000000611 32 1 0.000000260 -0.000001270 -0.000001867 33 1 0.000000202 -0.000001354 0.000001345 34 1 0.000000411 -0.000002286 0.000000995 35 1 -0.000000287 0.000001896 -0.000002305 36 1 -0.000000208 0.000001462 -0.000002610 37 1 0.000000013 0.000000655 -0.000003826 38 1 -0.000000347 0.000001487 0.000001674 39 1 -0.000000557 0.000002780 0.000000749 40 1 0.000000289 -0.000001361 -0.000000241 41 1 -0.000000634 0.000003333 0.000000890 42 1 0.000000430 -0.000002794 0.000003506 43 1 0.000000759 -0.000003559 -0.000002104 44 1 -0.000000447 0.000001210 0.000005846 45 1 0.000000512 -0.000002375 -0.000002097 46 1 -0.000000328 0.000001637 -0.000000663 47 1 0.000000235 -0.000001180 -0.000001748 48 1 -0.000000563 0.000002838 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000086 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.18D-11 DEPred=-6.91D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.62416725D-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: 0.20585 0.79415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 R32 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 -0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 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0.00000 -0.00000 -3.11874 D61 1.06141 -0.00000 -0.00000 0.00000 -0.00000 1.06140 D62 -1.02768 -0.00000 -0.00000 0.00000 -0.00000 -1.02768 D63 1.94439 -0.00000 -0.00000 -0.00000 -0.00000 1.94439 D64 -1.22741 -0.00000 -0.00000 -0.00000 -0.00000 -1.22741 D65 -2.15642 -0.00000 -0.00000 -0.00000 -0.00000 -2.15643 D66 0.95496 -0.00000 -0.00000 -0.00000 -0.00000 0.95496 D67 -0.09381 -0.00000 -0.00000 -0.00000 -0.00000 -0.09381 D68 3.01758 0.00000 -0.00000 -0.00000 -0.00000 3.01758 D69 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 -0.00000 -0.00000 0.00000 -0.00000 3.13665 D72 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00405 D73 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 -0.00000 -0.00000 -0.00000 0.00722 D75 0.00347 0.00000 0.00000 -0.00000 0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 -0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 D78 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 -0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D89 -3.03203 -0.00000 -0.00003 0.00000 -0.00003 -3.03206 D90 0.11025 -0.00000 -0.00003 0.00000 -0.00003 0.11022 D91 0.11477 -0.00000 -0.00003 -0.00000 -0.00003 0.11474 D92 -3.02614 -0.00000 -0.00003 -0.00000 -0.00003 -3.02616 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00181 D100 3.13829 0.00000 -0.00000 0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 -0.00000 0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 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=-3.617379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742072 2.564960 2 9 0 -3.544094 -1.096324 1.742062 3 9 0 -7.012063 -1.095462 -1.396310 4 8 0 -0.865233 0.259275 -1.277705 5 7 0 -2.115878 2.041382 0.698019 6 7 0 1.541445 -1.027591 0.241453 7 7 0 -1.825214 2.732969 -0.428543 8 7 0 -3.466584 3.760627 0.715362 9 7 0 8.631471 0.989049 -1.646319 10 6 0 -1.554565 -0.222007 -0.147393 11 6 0 -0.891107 -1.573622 0.259086 12 6 0 -1.418869 0.803651 1.001179 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807392 -2.533714 -0.931448 15 6 0 0.474805 -1.398861 0.874058 16 6 0 -3.958746 -0.882454 0.470404 17 6 0 -3.520399 -0.262410 -1.771218 18 6 0 2.647329 -0.984032 1.066488 19 6 0 -5.295153 -1.103969 0.198061 20 6 0 -4.854916 -0.471505 -2.097408 21 6 0 -3.096839 2.668741 1.361334 22 6 0 2.403781 -1.338298 2.362192 23 6 0 -5.719127 -0.888644 -1.101630 24 6 0 3.943465 -0.568810 0.499211 25 6 0 -2.662905 3.751180 -0.373853 26 6 0 5.124086 -0.627883 1.248165 27 6 0 4.002229 -0.102811 -0.818207 28 6 0 6.330486 -0.227849 0.702092 29 6 0 5.204174 0.298861 -1.375157 30 6 0 6.375562 0.238883 -0.615461 31 6 0 7.623714 0.653808 -1.186142 32 1 0 -1.536246 -2.013693 1.023182 33 1 0 -0.361597 1.030406 1.145506 34 1 0 -1.833012 0.414636 1.929559 35 1 0 -0.149578 -2.126529 -1.698753 36 1 0 -1.795146 -2.698585 -1.365881 37 1 0 -0.410383 -3.497906 -0.606871 38 1 0 -1.056861 1.213270 -1.356938 39 1 0 -2.821393 0.056176 -2.533924 40 1 0 -5.975928 -1.431738 0.973047 41 1 0 -5.224419 -0.316786 -3.103699 42 1 0 -3.499215 2.303500 2.295335 43 1 0 3.089954 -1.379078 3.194276 44 1 0 -2.689084 4.508827 -1.144017 45 1 0 5.108145 -0.995812 2.267434 46 1 0 3.089273 -0.059030 -1.398362 47 1 0 7.239651 -0.278004 1.289806 48 1 0 5.240089 0.660246 -2.396363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417725 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623203 4.258279 6.295466 0.000000 5 N 5.099199 3.602086 6.180503 2.939983 0.000000 6 N 2.557090 5.302760 8.709154 3.123454 4.796151 7 N 5.967288 4.725417 6.518962 2.786001 1.353484 8 N 7.173806 4.964886 6.372690 4.795707 2.186438 9 N 9.345742 12.809150 15.783784 9.531833 11.050287 10 C 3.869017 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690727 2.945402 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086966 6.386126 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310209 16 C 5.222991 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229184 9.969034 4.402175 5.654824 19 C 6.521440 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650950 21 C 5.973845 3.810604 6.091207 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146605 5.883793 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130766 5.192951 6.600626 25 C 7.102588 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560413 7.735937 27 C 4.972218 8.030507 11.074031 4.902493 6.657908 28 C 6.076777 9.967103 13.534388 7.478988 8.745885 29 C 6.288668 9.391261 12.295569 6.070319 7.804972 30 C 6.760816 10.283009 13.476597 7.271045 8.779452 31 C 8.190626 11.677212 14.741441 8.498604 10.016740 32 H 2.769236 2.321597 6.056539 3.303139 4.109177 33 H 3.306464 3.873906 7.430264 2.592344 2.073600 34 H 3.422979 2.290405 6.337536 3.353696 2.059856 35 H 4.374095 4.941991 6.946098 2.526164 5.194452 36 H 4.778499 3.909651 5.457760 3.101845 5.179752 37 H 3.805960 4.594043 7.069450 3.843608 5.940973 38 H 5.231910 4.596124 6.387192 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858011 40 H 6.916776 2.572489 2.607779 5.834776 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447663 42 H 5.871819 3.444841 6.125462 4.887058 2.129260 43 H 2.452043 6.797019 11.099759 6.190825 6.710554 44 H 8.040140 6.362249 7.082362 4.626338 3.132084 45 H 4.433534 8.668758 12.662242 7.058647 7.992128 46 H 4.901232 7.412139 10.154367 3.969131 5.991673 47 H 6.775762 10.824202 14.525660 8.518799 9.656899 48 H 7.110883 9.867825 12.417642 6.219898 8.098950 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944924 2.249154 0.000000 9 N 7.609139 10.670825 12.634165 0.000000 10 C 3.222646 2.980635 4.501282 10.366715 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562877 2.435465 3.608121 10.394853 1.545835 13 C 4.666825 3.413789 4.407094 11.812876 1.534895 14 C 3.026737 5.387655 7.028657 10.100150 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506867 4.293175 4.675513 12.903357 2.568647 17 C 5.500783 3.694418 4.729778 12.216779 2.550087 18 C 1.380420 6.004569 7.746935 6.860199 4.439606 19 C 6.837162 5.211066 5.222601 14.203286 3.858652 20 C 6.833224 4.715174 5.267835 13.572743 3.841501 21 C 6.035783 2.196546 1.321441 12.223772 3.607117 22 C 2.310345 6.499832 7.948098 7.763301 4.817948 23 C 7.385058 5.360195 5.476416 14.483166 4.324182 24 C 2.458987 6.711194 8.584845 5.385873 5.546774 25 C 6.394671 1.319648 1.353654 11.696644 4.131092 26 C 3.742800 7.899332 9.661393 4.826413 6.834962 27 C 2.834352 6.492501 8.547581 4.827817 5.598407 28 C 4.877160 8.749870 10.577840 3.505768 7.930681 29 C 4.217640 7.498883 9.567451 3.506602 6.889068 30 C 5.070201 8.573688 10.537628 2.591244 7.957287 31 C 6.469863 9.704592 11.673164 1.157465 9.278301 32 H 3.325008 4.972104 6.096207 10.932757 2.140262 33 H 2.945205 2.741993 4.156931 9.416543 2.159467 34 H 4.039391 3.306868 3.916438 11.073494 2.190109 35 H 2.798503 5.294895 7.175590 9.317532 2.829825 36 H 4.063075 5.511922 6.989041 11.063075 2.770564 37 H 3.260635 6.391976 7.985923 10.147332 3.500255 38 H 3.785170 1.939528 4.073109 9.695246 1.941837 39 H 5.283146 3.548271 4.969616 11.525025 2.716206 40 H 7.563693 6.044640 5.772683 15.036535 4.718822 41 H 7.581042 5.292642 5.856663 13.993386 4.713444 42 H 6.381446 3.225870 2.149558 12.822558 4.015815 43 H 3.352698 7.361564 8.691937 7.729670 5.837561 44 H 7.104142 2.100440 2.149791 11.865755 4.966004 45 H 4.102067 8.321271 9.927669 5.627697 7.128946 46 H 2.454155 5.734805 7.876349 5.645876 4.812143 47 H 5.842130 9.705177 11.457050 3.487609 8.911056 48 H 4.846322 7.621483 9.751992 3.488861 7.211350 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442301 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630148 6.128944 5.435022 22 C 3.915956 4.588350 6.198474 4.752758 2.437039 23 C 5.062659 5.077192 2.789307 5.182698 6.521384 24 C 4.943723 5.557900 7.046801 5.336504 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168894 6.702280 8.340925 6.600404 4.727598 27 C 5.221933 5.789659 7.053490 5.390228 4.121435 28 C 7.359264 7.823424 9.441744 7.676898 5.974098 29 C 6.582506 7.054537 8.321399 6.660276 5.505285 30 C 7.540191 7.980329 9.436517 7.705969 6.302365 31 C 8.919210 9.304577 10.739044 9.017134 7.717822 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181709 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734207 3.779308 3.761193 39 H 3.766053 3.875919 2.128356 3.651256 4.959476 40 H 5.136660 5.075877 3.422148 5.617403 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943429 6.407549 5.614298 43 H 4.949953 5.468406 7.200697 5.791725 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352822 6.887916 8.610012 6.898664 4.855078 46 H 4.569962 5.179321 6.204813 4.639619 3.714093 47 H 8.297605 8.730594 10.426654 8.647376 6.869667 48 H 7.045079 7.477004 8.566714 6.994239 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310908 6.813600 4.518753 4.991480 22 C 6.653450 7.303322 1.365162 8.000747 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908485 7.807560 1.474510 9.259004 9.174062 25 C 4.884929 4.335531 7.259160 5.552322 5.060298 26 C 9.119625 9.163916 2.508820 10.482839 10.526054 27 C 8.102190 7.584433 2.482817 9.406191 8.956635 28 C 10.312637 10.156692 3.777598 11.669495 11.532988 29 C 9.421289 8.751575 3.760971 10.708819 10.114366 30 C 10.451527 9.975826 4.268980 11.775850 11.350086 31 C 11.800747 11.197010 5.702743 13.111176 12.562363 32 H 2.730160 3.848705 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621856 5.458313 5.741267 34 H 2.886229 4.123277 4.772276 4.158205 5.112105 35 H 4.556614 3.852613 4.095673 5.578573 5.003823 36 H 3.369190 3.012597 5.347120 4.151959 3.854505 37 H 4.537840 4.636414 4.297592 5.499076 5.579846 38 H 4.018977 2.901427 4.941878 5.074519 4.220425 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700249 4.808450 7.077990 4.385749 5.369802 43 H 7.572997 8.342652 2.208949 8.908592 9.588877 44 H 5.769255 4.883562 7.970894 6.332160 5.513936 45 H 9.243953 9.555122 2.738252 10.607667 10.889873 46 H 7.337907 6.623303 2.669538 8.598783 7.985546 47 H 11.244593 11.186992 4.651642 12.609340 12.561419 48 H 9.757912 8.831095 4.627893 10.992489 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059405 8.842051 0.000000 24 C 7.796850 2.536422 9.799524 0.000000 25 C 2.090657 7.685053 5.603403 7.941579 0.000000 26 C 8.857999 3.024204 11.097964 1.399388 9.079888 27 C 7.926453 3.767811 9.757183 1.398642 7.711985 28 C 9.884296 4.405457 12.201772 2.419770 9.892999 29 C 9.056022 4.948764 10.991064 2.419813 8.649396 30 C 9.976888 5.208547 12.156857 2.794630 9.699922 31 C 11.201779 6.618675 13.431966 4.228409 10.773489 32 H 4.947220 4.215793 4.824630 5.691174 6.037784 33 H 3.195664 3.839062 6.118455 4.637753 3.873897 34 H 2.645964 4.605471 5.097895 6.031645 4.138473 35 H 6.406645 4.861297 5.736619 4.900054 6.528372 36 H 6.159569 5.777533 4.329358 6.398919 6.583053 37 H 7.008453 4.625879 5.935975 5.362743 7.594564 38 H 3.697149 5.684934 5.120542 5.623554 3.160193 39 H 4.698340 7.295132 3.367642 7.440015 4.282998 40 H 5.025320 8.494584 2.159903 9.968125 6.297055 41 H 5.777238 9.439750 2.140102 9.853658 5.528268 42 H 1.080585 6.936319 5.163058 8.177391 3.149565 43 H 7.617146 1.079287 9.813014 2.940814 8.493908 44 H 3.135119 8.509974 6.189964 8.513126 1.080679 45 H 9.031706 2.727611 11.339836 2.159959 9.481537 46 H 7.302372 4.030905 8.852357 2.142500 6.975304 47 H 10.748556 5.065559 13.191732 3.402125 10.819552 48 H 9.362623 5.889199 11.143599 3.402376 8.723630 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141407 8.073278 7.518856 8.387845 33 H 5.731770 4.917655 6.823768 6.153593 7.008340 34 H 7.067698 6.470549 8.280228 7.775380 8.595853 35 H 6.224291 4.701945 7.166608 5.886415 7.024680 36 H 7.680938 6.375542 8.741106 7.614147 8.715062 37 H 6.504501 5.571577 7.605654 6.821213 7.746787 38 H 6.955610 5.255158 7.803162 6.327482 7.532604 39 H 8.826255 7.037811 9.711301 8.112421 9.396694 40 H 11.132483 10.224394 12.368128 11.554380 12.564777 41 H 11.230631 9.507907 12.165845 10.588788 11.876853 42 H 9.167928 8.470900 10.274687 9.656090 10.499838 43 H 2.913646 4.308262 4.247041 5.307082 5.284610 44 H 9.651630 8.133083 10.353593 8.948786 10.033923 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327281 3.265165 0.000000 34 H 9.959642 2.608902 1.777350 0.000000 35 H 8.271463 3.056879 4.254527 4.738788 0.000000 36 H 9.999288 2.498745 4.718845 4.533597 1.773681 37 H 9.061953 2.475385 4.855802 4.874970 1.772259 38 H 8.700262 4.038326 2.603663 3.470057 3.477680 39 H 10.548647 4.311493 4.531879 4.585638 3.549692 40 H 13.927019 4.477942 6.132911 4.635489 6.447294 41 H 13.026650 5.789064 6.596795 6.113125 5.568039 42 H 11.771225 4.910171 3.575964 2.545159 6.840904 43 H 6.623871 5.149573 4.681482 5.390038 5.915655 44 H 11.009849 6.969151 4.770590 5.190581 7.126344 45 H 4.580013 6.836093 5.939896 7.091063 6.682275 46 H 4.595033 5.574945 4.423420 5.960563 3.854211 47 H 2.673218 8.949865 7.714385 9.121527 8.182251 48 H 2.673265 8.047481 6.637827 8.294738 6.107478 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163261 4.707230 2.416141 0.000000 40 H 4.955242 6.143328 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770826 2.497654 4.292754 42 H 6.428779 7.184706 4.526897 5.369511 4.672746 43 H 6.811778 5.584846 6.680561 8.355612 9.334176 44 H 7.266026 8.341990 3.683773 4.666417 7.111654 45 H 7.984725 6.706434 7.484879 9.329378 11.167906 46 H 5.552103 4.969901 4.337152 6.019863 9.470257 47 H 9.723140 8.513999 8.835229 10.768343 13.269626 48 H 7.863725 7.240190 6.406076 8.085253 11.896569 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484357 7.601752 0.000000 44 H 5.792652 4.165204 9.321239 0.000000 45 H 11.664991 9.218074 2.253668 10.135869 0.000000 46 H 8.490706 7.914109 4.778582 7.370172 4.288527 47 H 13.215803 11.090469 4.696739 11.287916 2.452412 48 H 10.533795 10.054240 6.327492 8.902344 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989945910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2766 1501. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000628 -0.000002938 -0.000002089 2 9 0.000000413 -0.000002144 -0.000000404 3 9 -0.000000257 0.000001305 0.000000362 4 8 -0.000000281 0.000001435 0.000000560 5 7 0.000000100 -0.000000984 0.000002934 6 7 0.000000141 -0.000000204 -0.000001414 7 7 -0.000000134 0.000000356 0.000003601 8 7 0.000000052 -0.000000985 0.000005116 9 7 -0.000000367 0.000002199 -0.000000650 10 6 -0.000000031 0.000000109 0.000000189 11 6 0.000000112 -0.000000387 -0.000001482 12 6 0.000000155 -0.000001195 0.000001336 13 6 -0.000000132 0.000000399 0.000000218 14 6 -0.000000105 0.000000990 -0.000002651 15 6 0.000000178 -0.000001016 -0.000001550 16 6 0.000000120 -0.000000723 -0.000000053 17 6 -0.000000363 0.000001869 0.000000578 18 6 0.000000269 -0.000001194 -0.000001571 19 6 0.000000161 -0.000000446 0.000000044 20 6 -0.000000424 0.000002193 0.000000602 21 6 0.000000189 -0.000001666 0.000003786 22 6 0.000000580 -0.000002599 -0.000001953 23 6 -0.000000231 0.000001030 0.000000277 24 6 0.000000136 -0.000000453 -0.000001400 25 6 -0.000000325 0.000000361 0.000005040 26 6 0.000000322 -0.000001264 -0.000001718 27 6 -0.000000183 0.000001089 -0.000000914 28 6 0.000000153 -0.000000612 -0.000001477 29 6 -0.000000341 0.000001753 -0.000000678 30 6 -0.000000113 0.000000934 -0.000001036 31 6 -0.000000317 0.000001608 -0.000000768 32 1 0.000000304 -0.000001248 -0.000001873 33 1 0.000000204 -0.000001343 0.000001350 34 1 0.000000404 -0.000002300 0.000000971 35 1 -0.000000286 0.000001919 -0.000002296 36 1 -0.000000188 0.000001476 -0.000002596 37 1 -0.000000006 0.000000659 -0.000003806 38 1 -0.000000319 0.000001495 0.000001693 39 1 -0.000000544 0.000002761 0.000000780 40 1 0.000000255 -0.000001365 -0.000000247 41 1 -0.000000668 0.000003326 0.000000861 42 1 0.000000409 -0.000002778 0.000003497 43 1 0.000000746 -0.000003558 -0.000002155 44 1 -0.000000409 0.000001169 0.000005832 45 1 0.000000527 -0.000002429 -0.000002155 46 1 -0.000000285 0.000001698 -0.000000624 47 1 0.000000293 -0.000001230 -0.000001785 48 1 -0.000000544 0.000002926 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000018 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 7.73D-12 DEPred=-3.62D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.56665284D-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: 0.86350 0.13650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 -0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 -0.00000 0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 -0.00000 0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 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0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 -0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 -0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 -0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 0.00000 2.13141 A63 2.12212 -0.00000 -0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 -0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 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3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.050540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742074 2.564960 2 9 0 -3.544095 -1.096322 1.742063 3 9 0 -7.012063 -1.095462 -1.396309 4 8 0 -0.865233 0.259273 -1.277706 5 7 0 -2.115877 2.041382 0.698017 6 7 0 1.541445 -1.027591 0.241454 7 7 0 -1.825212 2.732968 -0.428545 8 7 0 -3.466581 3.760629 0.715359 9 7 0 8.631470 0.989053 -1.646318 10 6 0 -1.554565 -0.222008 -0.147393 11 6 0 -0.891107 -1.573623 0.259087 12 6 0 -1.418869 0.803650 1.001179 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807392 -2.533716 -0.931446 15 6 0 0.474804 -1.398862 0.874059 16 6 0 -3.958746 -0.882453 0.470405 17 6 0 -3.520399 -0.262412 -1.771218 18 6 0 2.647329 -0.984033 1.066488 19 6 0 -5.295153 -1.103968 0.198062 20 6 0 -4.854916 -0.471506 -2.097408 21 6 0 -3.096837 2.668743 1.361332 22 6 0 2.403781 -1.338300 2.362192 23 6 0 -5.719127 -0.888645 -1.101629 24 6 0 3.943465 -0.568811 0.499212 25 6 0 -2.662903 3.751180 -0.373856 26 6 0 5.124087 -0.627888 1.248163 27 6 0 4.002227 -0.102806 -0.818205 28 6 0 6.330487 -0.227853 0.702090 29 6 0 5.204172 0.298868 -1.375154 30 6 0 6.375561 0.238885 -0.615460 31 6 0 7.623713 0.653811 -1.186141 32 1 0 -1.536246 -2.013693 1.023183 33 1 0 -0.361597 1.030405 1.145505 34 1 0 -1.833012 0.414637 1.929558 35 1 0 -0.149578 -2.126531 -1.698751 36 1 0 -1.795146 -2.698585 -1.365880 37 1 0 -0.410384 -3.497908 -0.606869 38 1 0 -1.056860 1.213269 -1.356940 39 1 0 -2.821393 0.056174 -2.533924 40 1 0 -5.975928 -1.431736 0.973048 41 1 0 -5.224419 -0.316788 -3.103698 42 1 0 -3.499213 2.303503 2.295334 43 1 0 3.089955 -1.379080 3.194275 44 1 0 -2.689082 4.508826 -1.144021 45 1 0 5.108146 -0.995821 2.267431 46 1 0 3.089271 -0.059021 -1.398359 47 1 0 7.239652 -0.278011 1.289804 48 1 0 5.240086 0.660257 -2.396359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099201 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709154 3.123454 4.796149 7 N 5.967289 4.725416 6.518962 2.786001 1.353484 8 N 7.173808 4.964886 6.372692 4.795707 2.186438 9 N 9.345742 12.809148 15.783784 9.531832 11.050283 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086966 6.386126 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310209 16 C 5.222992 1.354544 3.585071 3.732191 3.463637 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402175 5.654824 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973847 3.810604 6.091208 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146605 5.883794 23 C 7.483051 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608317 11.130765 5.192950 6.600625 25 C 7.102590 5.362078 6.591702 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560414 7.735938 27 C 4.972218 8.030506 11.074031 4.902491 6.657903 28 C 6.076777 9.967103 13.534388 7.478989 8.745885 29 C 6.288668 9.391260 12.295568 6.070317 7.804967 30 C 6.760815 10.283008 13.476597 7.271044 8.779449 31 C 8.190625 11.677211 14.741440 8.498603 10.016737 32 H 2.769236 2.321597 6.056538 3.303139 4.109177 33 H 3.306466 3.873905 7.430265 2.592344 2.073600 34 H 3.422981 2.290405 6.337536 3.353696 2.059856 35 H 4.374094 4.941992 6.946098 2.526164 5.194452 36 H 4.778499 3.909652 5.457760 3.101845 5.179752 37 H 3.805959 4.594043 7.069450 3.843608 5.940973 38 H 5.231912 4.596125 6.387193 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333644 3.858011 40 H 6.916777 2.572489 2.607779 5.834776 5.199826 41 H 8.356735 5.187733 2.591753 4.761155 5.447664 42 H 5.871821 3.444842 6.125464 4.887058 2.129260 43 H 2.452044 6.797020 11.099759 6.190826 6.710555 44 H 8.040142 6.362249 7.082363 4.626337 3.132084 45 H 4.433534 8.668759 12.662242 7.058649 7.992132 46 H 4.901232 7.412137 10.154366 3.969127 5.991665 47 H 6.775762 10.824203 14.525661 8.518800 9.656900 48 H 7.110883 9.867823 12.417641 6.219896 8.098942 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670820 12.634159 0.000000 10 C 3.222645 2.980634 4.501282 10.366714 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562876 2.435465 3.608121 10.394851 1.545835 13 C 4.666825 3.413789 4.407094 11.812875 1.534895 14 C 3.026738 5.387655 7.028657 10.100152 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506867 4.293174 4.675514 12.903356 2.568647 17 C 5.500782 3.694418 4.729780 12.216778 2.550087 18 C 1.380420 6.004569 7.746934 6.860199 4.439606 19 C 6.837162 5.211066 5.222602 14.203285 3.858652 20 C 6.833223 4.715174 5.267836 13.572742 3.841501 21 C 6.035782 2.196546 1.321441 12.223767 3.607117 22 C 2.310345 6.499832 7.948099 7.763300 4.817948 23 C 7.385058 5.360195 5.476418 14.483165 4.324182 24 C 2.458987 6.711193 8.584843 5.385873 5.546774 25 C 6.394669 1.319648 1.353654 11.696638 4.131092 26 C 3.742800 7.899333 9.661394 4.826412 6.834962 27 C 2.834353 6.492495 8.547575 4.827817 5.598405 28 C 4.877160 8.749870 10.577839 3.505768 7.930681 29 C 4.217640 7.498877 9.567444 3.506602 6.889066 30 C 5.070201 8.573684 10.537623 2.591244 7.957286 31 C 6.469863 9.704588 11.673158 1.157465 9.278300 32 H 3.325008 4.972103 6.096207 10.932757 2.140262 33 H 2.945204 2.741993 4.156930 9.416540 2.159467 34 H 4.039390 3.306868 3.916439 11.073492 2.190109 35 H 2.798503 5.294895 7.175590 9.317532 2.829825 36 H 4.063076 5.511921 6.989041 11.063076 2.770564 37 H 3.260637 6.391976 7.985923 10.147335 3.500255 38 H 3.785169 1.939528 4.073109 9.695243 1.941838 39 H 5.283145 3.548271 4.969617 11.525024 2.716205 40 H 7.563693 6.044640 5.772684 15.036535 4.718822 41 H 7.581042 5.292642 5.856665 13.993386 4.713444 42 H 6.381445 3.225870 2.149558 12.822553 4.015816 43 H 3.352698 7.361565 8.691938 7.729669 5.837562 44 H 7.104140 2.100440 2.149791 11.865749 4.966003 45 H 4.102067 8.321275 9.927672 5.627697 7.128947 46 H 2.454155 5.734796 7.876339 5.645876 4.812140 47 H 5.842130 9.705178 11.457051 3.487609 8.911057 48 H 4.846322 7.621474 9.751981 3.488861 7.211347 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442301 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630149 6.128944 5.435022 22 C 3.915957 4.588350 6.198475 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182698 6.521384 24 C 4.943723 5.557899 7.046801 5.336504 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168894 6.702281 8.340926 6.600403 4.727598 27 C 5.221933 5.789655 7.053489 5.390231 4.121436 28 C 7.359264 7.823424 9.441744 7.676898 5.974098 29 C 6.582507 7.054533 8.321398 6.660278 5.505285 30 C 7.540191 7.980327 9.436517 7.705970 6.302365 31 C 8.919210 9.304574 10.739043 9.017135 7.717822 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734208 3.779308 3.761194 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075878 3.422148 5.617403 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943430 6.407550 5.614298 43 H 4.949953 5.468407 7.200698 5.791725 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352822 6.887918 8.610013 6.898662 4.855078 46 H 4.569962 5.179315 6.204811 4.639623 3.714094 47 H 8.297605 8.730595 10.426655 8.647374 6.869667 48 H 7.045080 7.476998 8.566712 6.994243 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310910 6.813599 4.518754 4.991482 22 C 6.653450 7.303322 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908485 7.807560 1.474511 9.259003 9.174062 25 C 4.884929 4.335531 7.259159 5.552323 5.060299 26 C 9.119625 9.163917 2.508820 10.482840 10.526054 27 C 8.102189 7.584432 2.482817 9.406190 8.956634 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421288 8.751573 3.760971 10.708818 10.114365 30 C 10.451526 9.975825 4.268980 11.775850 11.350085 31 C 11.800746 11.197009 5.702742 13.111175 12.562362 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621856 5.458313 5.741267 34 H 2.886229 4.123277 4.772276 4.158204 5.112105 35 H 4.556614 3.852613 4.095673 5.578574 5.003824 36 H 3.369190 3.012596 5.347120 4.151960 3.854505 37 H 4.537840 4.636414 4.297592 5.499075 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700250 4.808452 7.077989 4.385751 5.369803 43 H 7.572997 8.342652 2.208949 8.908592 9.588878 44 H 5.769255 4.883562 7.970893 6.332160 5.513937 45 H 9.243954 9.555122 2.738252 10.607668 10.889873 46 H 7.337906 6.623302 2.669538 8.598781 7.985545 47 H 11.244594 11.186992 4.651642 12.609340 12.561419 48 H 9.757910 8.831094 4.627893 10.992487 10.162644 21 22 23 24 25 21 C 0.000000 22 C 6.878583 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796848 2.536422 9.799524 0.000000 25 C 2.090657 7.685053 5.603403 7.941577 0.000000 26 C 8.858000 3.024204 11.097964 1.399388 9.079889 27 C 7.926448 3.767811 9.757182 1.398642 7.711978 28 C 9.884295 4.405457 12.201772 2.419770 9.892998 29 C 9.056015 4.948764 10.991063 2.419813 8.649388 30 C 9.976885 5.208547 12.156856 2.794630 9.699918 31 C 11.201774 6.618675 13.431965 4.228409 10.773484 32 H 4.947221 4.215793 4.824630 5.691174 6.037784 33 H 3.195664 3.839063 6.118455 4.637752 3.873897 34 H 2.645965 4.605472 5.097895 6.031645 4.138473 35 H 6.406645 4.861297 5.736619 4.900054 6.528372 36 H 6.159569 5.777533 4.329358 6.398919 6.583052 37 H 7.008453 4.625878 5.935974 5.362744 7.594564 38 H 3.697149 5.684934 5.120543 5.623553 3.160193 39 H 4.698341 7.295132 3.367642 7.440015 4.282999 40 H 5.025322 8.494585 2.159903 9.968125 6.297055 41 H 5.777240 9.439750 2.140102 9.853658 5.528270 42 H 1.080585 6.936320 5.163060 8.177389 3.149564 43 H 7.617147 1.079287 9.813014 2.940814 8.493909 44 H 3.135119 8.509974 6.189965 8.513124 1.080679 45 H 9.031710 2.727611 11.339837 2.159959 9.481541 46 H 7.302364 4.030904 8.852355 2.142500 6.975295 47 H 10.748557 5.065559 13.191732 3.402125 10.819553 48 H 9.362614 5.889199 11.143598 3.402376 8.723620 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518856 8.387845 33 H 5.731771 4.917650 6.823768 6.153589 7.008337 34 H 7.067699 6.470546 8.280228 7.775377 8.595852 35 H 6.224289 4.701947 7.166607 5.886417 7.024681 36 H 7.680937 6.375544 8.741106 7.614149 8.715062 37 H 6.504501 5.571582 7.605654 6.821218 7.746789 38 H 6.955611 5.255155 7.803161 6.327478 7.532602 39 H 8.826255 7.037810 9.711301 8.112419 9.396693 40 H 11.132483 10.224394 12.368128 11.554379 12.564776 41 H 11.230631 9.507906 12.165845 10.588787 11.876853 42 H 9.167929 8.470894 10.274686 9.656084 10.499834 43 H 2.913646 4.308261 4.247041 5.307081 5.284610 44 H 9.651631 8.133076 10.353592 8.948778 10.033918 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327278 3.265165 0.000000 34 H 9.959640 2.608902 1.777350 0.000000 35 H 8.271464 3.056879 4.254527 4.738788 0.000000 36 H 9.999289 2.498746 4.718844 4.533597 1.773681 37 H 9.061956 2.475384 4.855802 4.874970 1.772259 38 H 8.700259 4.038326 2.603663 3.470057 3.477680 39 H 10.548646 4.311492 4.531879 4.585638 3.549692 40 H 13.927018 4.477942 6.132911 4.635489 6.447295 41 H 13.026649 5.789064 6.596795 6.113125 5.568040 42 H 11.771220 4.910172 3.575964 2.545159 6.840905 43 H 6.623870 5.149574 4.681483 5.390039 5.915654 44 H 11.009843 6.969151 4.770590 5.190582 7.126344 45 H 4.580013 6.836093 5.939899 7.091066 6.682272 46 H 4.595033 5.574945 4.423413 5.960558 3.854215 47 H 2.673218 8.949865 7.714387 9.121528 8.182249 48 H 2.673265 8.047482 6.637821 8.294733 6.107481 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163259 4.707229 2.416141 0.000000 40 H 4.955242 6.143328 6.051622 4.946092 0.000000 41 H 4.522487 6.287179 4.770827 2.497654 4.292754 42 H 6.428781 7.184707 4.526898 5.369512 4.672748 43 H 6.811778 5.584846 6.680562 8.355612 9.334176 44 H 7.266025 8.341989 3.683773 4.666417 7.111654 45 H 7.984723 6.706431 7.484881 9.329378 11.167907 46 H 5.552106 4.969908 4.337146 6.019861 9.470256 47 H 9.723139 8.513998 8.835230 10.768343 13.269626 48 H 7.863727 7.240196 6.406071 8.085252 11.896567 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601753 0.000000 44 H 5.792653 4.165204 9.321240 0.000000 45 H 11.664991 9.218077 2.253669 10.135872 0.000000 46 H 8.490705 7.914102 4.778582 7.370161 4.288527 47 H 13.215803 11.090470 4.696739 11.287917 2.452412 48 H 10.533794 10.054232 6.327492 8.902333 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990070161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2830 2485. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 -0.000002901 -0.000002033 2 9 0.000000417 -0.000002156 -0.000000395 3 9 -0.000000296 0.000001304 0.000000348 4 8 -0.000000255 0.000001407 0.000000583 5 7 0.000000084 -0.000000929 0.000002919 6 7 0.000000147 -0.000000267 -0.000001476 7 7 -0.000000153 0.000000366 0.000003653 8 7 0.000000044 -0.000001005 0.000005095 9 7 -0.000000372 0.000002177 -0.000000644 10 6 -0.000000076 0.000000104 0.000000173 11 6 0.000000117 -0.000000366 -0.000001536 12 6 0.000000173 -0.000001190 0.000001310 13 6 -0.000000151 0.000000379 0.000000269 14 6 -0.000000111 0.000001010 -0.000002619 15 6 0.000000179 -0.000001028 -0.000001559 16 6 0.000000184 -0.000000678 -0.000000140 17 6 -0.000000338 0.000001867 0.000000609 18 6 0.000000325 -0.000001103 -0.000001472 19 6 0.000000116 -0.000000459 0.000000007 20 6 -0.000000404 0.000002211 0.000000576 21 6 0.000000196 -0.000001678 0.000003775 22 6 0.000000546 -0.000002650 -0.000002020 23 6 -0.000000201 0.000001004 0.000000363 24 6 0.000000101 -0.000000438 -0.000001405 25 6 -0.000000312 0.000000375 0.000005024 26 6 0.000000285 -0.000001234 -0.000001727 27 6 -0.000000173 0.000001037 -0.000000874 28 6 0.000000151 -0.000000576 -0.000001509 29 6 -0.000000331 0.000001722 -0.000000704 30 6 -0.000000107 0.000000920 -0.000000993 31 6 -0.000000299 0.000001633 -0.000000789 32 1 0.000000306 -0.000001252 -0.000001868 33 1 0.000000217 -0.000001352 0.000001357 34 1 0.000000409 -0.000002295 0.000000965 35 1 -0.000000283 0.000001916 -0.000002303 36 1 -0.000000189 0.000001472 -0.000002594 37 1 0.000000007 0.000000651 -0.000003811 38 1 -0.000000350 0.000001475 0.000001730 39 1 -0.000000561 0.000002773 0.000000773 40 1 0.000000261 -0.000001368 -0.000000247 41 1 -0.000000666 0.000003333 0.000000860 42 1 0.000000408 -0.000002790 0.000003500 43 1 0.000000728 -0.000003563 -0.000002162 44 1 -0.000000406 0.000001175 0.000005842 45 1 0.000000526 -0.000002401 -0.000002139 46 1 -0.000000289 0.000001677 -0.000000646 47 1 0.000000283 -0.000001204 -0.000001775 48 1 -0.000000536 0.000002896 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000035 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -6.05D-11 DEPred=-1.05D-12 R= 5.76D+01 Trust test= 5.76D+01 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.17099963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 -0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 -0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18982 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 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3.13735 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.729070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742065 2.564955 2 9 0 -3.544094 -1.096339 1.742055 3 9 0 -7.012061 -1.095461 -1.396318 4 8 0 -0.865235 0.259289 -1.277700 5 7 0 -2.115885 2.041380 0.698034 6 7 0 1.541448 -1.027591 0.241448 7 7 0 -1.825225 2.732974 -0.428524 8 7 0 -3.466593 3.760623 0.715391 9 7 0 8.631482 0.989022 -1.646325 10 6 0 -1.554567 -0.222003 -0.147392 11 6 0 -0.891105 -1.573619 0.259077 12 6 0 -1.418873 0.803648 1.001187 13 6 0 -3.034124 -0.459182 -0.479894 14 6 0 -0.807388 -2.533703 -0.931462 15 6 0 0.474806 -1.398859 0.874051 16 6 0 -3.958745 -0.882460 0.470398 17 6 0 -3.520399 -0.262398 -1.771218 18 6 0 2.647330 -0.984029 1.066485 19 6 0 -5.295152 -1.103976 0.198054 20 6 0 -4.854916 -0.471494 -2.097411 21 6 0 -3.096845 2.668734 1.361356 22 6 0 2.403778 -1.338292 2.362189 23 6 0 -5.719126 -0.888643 -1.101636 24 6 0 3.943467 -0.568811 0.499209 25 6 0 -2.662917 3.751183 -0.373827 26 6 0 5.124079 -0.627829 1.248183 27 6 0 4.002243 -0.102871 -0.818229 28 6 0 6.330481 -0.227802 0.702108 29 6 0 5.204190 0.298794 -1.375180 30 6 0 6.375568 0.238869 -0.615465 31 6 0 7.623723 0.653787 -1.186147 32 1 0 -1.536243 -2.013697 1.023171 33 1 0 -0.361601 1.030405 1.145514 34 1 0 -1.833014 0.414628 1.929565 35 1 0 -0.149577 -2.126511 -1.698766 36 1 0 -1.795143 -2.698575 -1.365895 37 1 0 -0.410375 -3.497896 -0.606892 38 1 0 -1.056869 1.213283 -1.356930 39 1 0 -2.821395 0.056196 -2.533923 40 1 0 -5.975925 -1.431753 0.973037 41 1 0 -5.224419 -0.316767 -3.103700 42 1 0 -3.499217 2.303487 2.295355 43 1 0 3.089949 -1.379073 3.194274 44 1 0 -2.689100 4.508835 -1.143986 45 1 0 5.108129 -0.995707 2.267470 46 1 0 3.089296 -0.059130 -1.398400 47 1 0 7.239638 -0.277914 1.289839 48 1 0 5.240114 0.660133 -2.396403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417718 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623198 4.258278 6.295466 0.000000 5 N 5.099187 3.602088 6.180504 2.939983 0.000000 6 N 2.557090 5.302761 8.709156 3.123458 4.796158 7 N 5.967278 4.725416 6.518958 2.786001 1.353484 8 N 7.173792 4.964889 6.372693 4.795708 2.186438 9 N 9.345744 12.809156 15.783789 9.531843 11.050310 10 C 3.869011 2.879703 5.666303 1.408693 2.480469 11 C 2.834101 3.076583 6.358857 2.392051 3.842003 12 C 3.690716 2.945403 6.374825 2.407523 1.452483 13 C 5.022090 2.367085 4.131424 2.420078 2.912643 14 C 3.907796 4.086963 6.386125 2.814965 5.029791 15 C 1.746878 4.122681 7.829419 3.029059 4.310209 16 C 5.222986 1.354544 3.585072 3.732190 3.463638 17 C 6.261875 3.610970 3.609189 2.750566 3.657494 18 C 2.535245 6.229184 9.969035 4.402176 5.654827 19 C 6.521435 2.334567 2.343047 4.864207 4.500110 20 C 7.398968 4.104897 2.352476 4.138058 4.650950 21 C 5.973831 3.810608 6.091211 4.213089 1.340094 22 C 1.716313 5.985005 10.141172 5.146601 5.883786 23 C 7.483047 3.586151 1.342123 4.990892 4.980682 24 C 3.981810 7.608319 11.130768 5.192954 6.600634 25 C 7.102577 5.362079 6.591699 4.030134 2.090827 26 C 4.703768 8.694862 12.429721 6.560407 7.735917 27 C 4.972219 8.030519 11.074038 4.902511 6.657954 28 C 6.076778 9.967099 13.534388 7.478985 8.745873 29 C 6.288669 9.391274 12.295576 6.070336 7.805019 30 C 6.760817 10.283014 13.476601 7.271052 8.779470 31 C 8.190627 11.677218 14.741445 8.498612 10.016761 32 H 2.769236 2.321595 6.056539 3.303138 4.109178 33 H 3.306452 3.873907 7.430264 2.592341 2.073600 34 H 3.422967 2.290409 6.337538 3.353696 2.059856 35 H 4.374102 4.941988 6.946094 2.526164 5.194452 36 H 4.778503 3.909647 5.457759 3.101848 5.179753 37 H 3.805969 4.594042 7.069452 3.843607 5.940974 38 H 5.231905 4.596123 6.387188 0.976271 2.455634 39 H 6.478650 4.487161 4.492454 2.333646 3.858010 40 H 6.916772 2.572488 2.607780 5.834775 5.199826 41 H 8.356731 5.187732 2.591753 4.761155 5.447662 42 H 5.871802 3.444846 6.125469 4.887058 2.129259 43 H 2.452042 6.797014 11.099756 6.190821 6.710545 44 H 8.040130 6.362250 7.082359 4.626339 3.132084 45 H 4.433535 8.668745 12.662239 7.058635 7.992084 46 H 4.901234 7.412160 10.154378 3.969165 5.991751 47 H 6.775762 10.824194 14.525658 8.518791 9.656871 48 H 7.110884 9.867843 12.417652 6.219925 8.099019 6 7 8 9 10 6 N 0.000000 7 N 5.091679 0.000000 8 N 6.944932 2.249154 0.000000 9 N 7.609139 10.670854 12.634195 0.000000 10 C 3.222650 2.980634 4.501283 10.366724 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562883 2.435466 3.608121 10.394870 1.545835 13 C 4.666827 3.413786 4.407096 11.812884 1.534895 14 C 3.026735 5.387655 7.028658 10.100143 2.552841 15 C 1.294508 4.904986 6.494617 8.864854 2.558649 16 C 5.506869 4.293173 4.675516 12.903363 2.568646 17 C 5.500785 3.694414 4.729780 12.216786 2.550086 18 C 1.380420 6.004574 7.746937 6.860200 4.439607 19 C 6.837164 5.211063 5.222604 14.203292 3.858651 20 C 6.833225 4.715169 5.267837 13.572749 3.841500 21 C 6.035790 2.196546 1.321441 12.223797 3.607118 22 C 2.310344 6.499827 7.948090 7.763303 4.817944 23 C 7.385060 5.360192 5.476419 14.483171 4.324181 24 C 2.458987 6.711206 8.584855 5.385874 5.546778 25 C 6.394680 1.319648 1.353654 11.696676 4.131092 26 C 3.742802 7.899314 9.661368 4.826413 6.834956 27 C 2.834350 6.492555 8.547637 4.827817 5.598424 28 C 4.877162 8.749861 10.577824 3.505767 7.930678 29 C 4.217638 7.498938 9.567509 3.506603 6.889085 30 C 5.070201 8.573711 10.537650 2.591244 7.957294 31 C 6.469863 9.704619 11.673191 1.157465 9.278309 32 H 3.325008 4.972103 6.096208 10.932756 2.140262 33 H 2.945212 2.741994 4.156930 9.416561 2.159467 34 H 4.039396 3.306868 3.916438 11.073508 2.190110 35 H 2.798504 5.294894 7.175590 9.317526 2.829825 36 H 4.063074 5.511922 6.989044 11.063070 2.770566 37 H 3.260629 6.391976 7.985925 10.147316 3.500256 38 H 3.785178 1.939528 4.073110 9.695266 1.941837 39 H 5.283150 3.548267 4.969618 11.525033 2.716207 40 H 7.563694 6.044637 5.772686 15.036541 4.718821 41 H 7.581044 5.292637 5.856664 13.993391 4.713444 42 H 6.381451 3.225869 2.149558 12.822579 4.015816 43 H 3.352697 7.361558 8.691926 7.729674 5.837557 44 H 7.104152 2.100440 2.149790 11.865792 4.966004 45 H 4.102072 8.321229 9.927612 5.627696 7.128933 46 H 2.454149 5.734895 7.876440 5.645876 4.812172 47 H 5.842132 9.705151 11.457013 3.487609 8.911049 48 H 4.846318 7.621564 9.752080 3.488862 7.211373 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823986 4.481738 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676962 4.442303 5.911486 4.281164 2.220130 19 C 4.429437 4.394268 2.446961 4.843547 5.816901 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906920 2.534532 3.630150 6.128945 5.435022 22 C 3.915956 4.588343 6.198471 4.752761 2.437038 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943723 5.557906 7.046804 5.336502 3.586238 25 C 5.647425 3.482280 4.228028 6.576757 6.158363 26 C 6.168897 6.702265 8.340921 6.600418 4.727600 27 C 5.221930 5.789694 7.053502 5.390206 4.121434 28 C 7.359267 7.823415 9.441742 7.676907 5.974100 29 C 6.582504 7.054571 8.321412 6.660256 5.505284 30 C 7.540191 7.980342 9.436523 7.705964 6.302365 31 C 8.919210 9.304592 10.739050 9.017128 7.717823 32 H 1.092570 2.819874 2.630469 2.149936 2.108217 33 H 2.801265 1.090904 3.464563 4.149147 2.583523 34 H 2.762398 1.088455 2.830495 4.234387 3.119114 35 H 2.165342 4.181709 3.547710 1.089622 2.745673 36 H 2.173325 4.243845 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734204 3.779308 3.761195 39 H 3.766054 3.875919 2.128357 3.651257 4.959477 40 H 5.136658 5.075878 3.422148 5.617400 6.451574 41 H 5.627215 5.708555 3.420823 5.398479 7.033817 42 H 5.097119 2.872668 3.943433 6.407550 5.614297 43 H 4.949952 5.468399 7.200693 5.791728 3.496113 44 H 6.495970 4.465832 5.024068 7.292692 6.998830 45 H 6.352829 6.887881 8.610003 6.898692 4.855083 46 H 4.569956 5.179381 6.204834 4.639578 3.714090 47 H 8.297608 8.730573 10.426648 8.647392 6.869669 48 H 7.045075 7.477053 8.566732 6.994207 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633691 6.827459 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761336 4.310911 6.813601 4.518757 4.991483 22 C 6.653447 7.303319 1.365162 8.000744 8.563177 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908487 7.807562 1.474510 9.259006 9.174064 25 C 4.884929 4.335529 7.259163 5.552322 5.060296 26 C 9.119620 9.163914 2.508820 10.482836 10.526052 27 C 8.102201 7.584444 2.482817 9.406200 8.956643 28 C 10.312635 10.156691 3.777598 11.669494 11.532987 29 C 9.421301 8.751585 3.760971 10.708829 10.114375 30 C 10.451531 9.975831 4.268981 11.775855 11.350090 31 C 11.800752 11.197015 5.702743 13.111181 12.562368 32 H 2.730160 3.848705 4.308639 3.954467 4.809367 33 H 4.129682 4.489618 3.621858 5.458313 5.741266 34 H 2.886232 4.123279 4.772277 4.158207 5.112106 35 H 4.556610 3.852610 4.095677 5.578570 5.003820 36 H 3.369187 3.012599 5.347121 4.151957 3.854506 37 H 4.537840 4.636415 4.297590 5.499076 5.579848 38 H 4.018974 2.901422 4.941883 5.074516 4.220420 39 H 3.346728 1.082510 6.629627 3.863828 2.145741 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833551 2.163827 8.933090 3.395037 1.083093 42 H 3.700255 4.808455 7.077988 4.385756 5.369807 43 H 7.572993 8.342648 2.208949 8.908588 9.588874 44 H 5.769255 4.883559 7.970899 6.332159 5.513933 45 H 9.243944 9.555116 2.738254 10.607660 10.889869 46 H 7.337926 6.623320 2.669538 8.598798 7.985559 47 H 11.244587 11.186988 4.651642 12.609335 12.561415 48 H 9.757928 8.831111 4.627893 10.992503 10.162658 21 22 23 24 25 21 C 0.000000 22 C 6.878573 0.000000 23 C 5.059408 8.842049 0.000000 24 C 7.796857 2.536422 9.799526 0.000000 25 C 2.090657 7.685046 5.603401 7.941591 0.000000 26 C 8.857975 3.024203 11.097962 1.399388 9.079866 27 C 7.926502 3.767813 9.757191 1.398642 7.712042 28 C 9.884280 4.405457 12.201771 2.419770 9.892986 29 C 9.056071 4.948766 10.991072 2.419813 8.649456 30 C 9.976907 5.208549 12.156861 2.794631 9.699946 31 C 11.201801 6.618677 13.431971 4.228410 10.773518 32 H 4.947221 4.215792 4.824630 5.691174 6.037784 33 H 3.195663 3.839055 6.118455 4.637760 3.873898 34 H 2.645964 4.605464 5.097897 6.031650 4.138472 35 H 6.406645 4.861303 5.736615 4.900055 6.528371 36 H 6.159571 5.777535 4.329357 6.398918 6.583055 37 H 7.008455 4.625882 5.935976 5.362736 7.594565 38 H 3.697150 5.684932 5.120538 5.623564 3.160193 39 H 4.698342 7.295131 3.367642 7.440019 4.282997 40 H 5.025325 8.494581 2.159903 9.968126 6.297054 41 H 5.777240 9.439747 2.140102 9.853660 5.528265 42 H 1.080585 6.936308 5.163064 8.177395 3.149565 43 H 7.617135 1.079287 9.813010 2.940815 8.493901 44 H 3.135118 8.509969 6.189961 8.513139 1.080679 45 H 9.031653 2.727609 11.339832 2.159959 9.481486 46 H 7.302453 4.030908 8.852370 2.142500 6.975399 47 H 10.748521 5.065558 13.191728 3.402125 10.819520 48 H 9.362698 5.889202 11.143612 3.402376 8.723722 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806699 6.141404 8.073280 7.518853 8.387845 33 H 5.731751 4.917697 6.823757 6.153632 7.008354 34 H 7.067683 6.470580 8.280218 7.775410 8.595865 35 H 6.224308 4.701923 7.166620 5.886395 7.024677 36 H 7.680951 6.375524 8.741116 7.614129 8.715058 37 H 6.504519 5.571540 7.605664 6.821177 7.746774 38 H 6.955603 5.255195 7.803159 6.327518 7.532620 39 H 8.826254 7.037823 9.711302 8.112432 9.396700 40 H 11.132479 10.224403 12.368126 11.554389 12.564781 41 H 11.230630 9.507914 12.165845 10.588795 11.876857 42 H 9.167902 8.470943 10.274669 9.656134 10.499853 43 H 2.913644 4.308266 4.247041 5.307087 5.284614 44 H 9.651609 8.133144 10.353581 8.948851 10.033950 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792932 0.000000 33 H 8.327298 3.265165 0.000000 34 H 9.959655 2.608904 1.777350 0.000000 35 H 8.271459 3.056879 4.254527 4.738790 0.000000 36 H 9.999283 2.498744 4.718845 4.533598 1.773681 37 H 9.061938 2.475385 4.855802 4.874972 1.772258 38 H 8.700280 4.038326 2.603664 3.470058 3.477679 39 H 10.548654 4.311495 4.531878 4.585640 3.549691 40 H 13.927023 4.477940 6.132911 4.635492 6.447290 41 H 13.026654 5.789065 6.596793 6.113126 5.568036 42 H 11.771243 4.910172 3.575962 2.545157 6.840905 43 H 6.623874 5.149572 4.681474 5.390029 5.915661 44 H 11.009882 6.969152 4.770591 5.190581 7.126344 45 H 4.580013 6.836100 5.939854 7.091029 6.682307 46 H 4.595033 5.574939 4.423491 5.960614 3.854164 47 H 2.673218 8.949868 7.714361 9.121506 8.182272 48 H 2.673265 8.047476 6.637883 8.294782 6.107443 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814116 0.000000 39 H 3.163265 4.707232 2.416136 0.000000 40 H 4.955238 6.143328 6.051618 4.946092 0.000000 41 H 4.522489 6.287181 4.770821 2.497653 4.292755 42 H 6.428782 7.184708 4.526898 5.369515 4.672753 43 H 6.811780 5.584850 6.680559 8.355611 9.334171 44 H 7.266028 8.341990 3.683774 4.666414 7.111652 45 H 7.984752 6.706474 7.484859 9.329374 11.167898 46 H 5.552068 4.969837 4.337215 6.019882 9.470271 47 H 9.723157 8.514022 8.835218 10.768341 13.269620 48 H 7.863695 7.240136 6.406128 8.085270 11.896582 41 42 43 44 45 41 H 0.000000 42 H 6.244345 0.000000 43 H 10.484354 7.601738 0.000000 44 H 5.792647 4.165204 9.321233 0.000000 45 H 11.664989 9.218018 2.253660 10.135818 0.000000 46 H 8.490717 7.914183 4.778588 7.370271 4.288528 47 H 13.215801 11.090433 4.696737 11.287883 2.452411 48 H 10.533805 10.054309 6.327499 8.902444 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746828 0.0627170 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2987079295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1277 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000473 -0.000002961 -0.000002325 2 9 0.000000406 -0.000002102 -0.000000465 3 9 -0.000000093 0.000001316 0.000000442 4 8 -0.000000314 0.000001326 0.000000471 5 7 -0.000000186 -0.000000985 0.000003106 6 7 0.000000244 -0.000000200 -0.000001351 7 7 0.000000157 0.000000509 0.000003170 8 7 0.000000171 -0.000001161 0.000005111 9 7 -0.000000393 0.000002204 -0.000000677 10 6 0.000000172 0.000000176 0.000000202 11 6 0.000000139 -0.000000397 -0.000001328 12 6 0.000000187 -0.000001147 0.000001277 13 6 -0.000000035 0.000000512 -0.000000129 14 6 -0.000000035 0.000000856 -0.000002822 15 6 0.000000303 -0.000000997 -0.000001306 16 6 -0.000000188 -0.000000903 0.000000458 17 6 -0.000000496 0.000001910 0.000000424 18 6 -0.000000222 -0.000001267 -0.000001986 19 6 0.000000303 -0.000000422 0.000000144 20 6 -0.000000568 0.000002125 0.000000768 21 6 0.000000136 -0.000001710 0.000004040 22 6 0.000000712 -0.000002590 -0.000001595 23 6 -0.000000302 0.000001108 -0.000000118 24 6 0.000000321 -0.000000409 -0.000001351 25 6 -0.000000455 0.000000346 0.000005177 26 6 0.000000504 -0.000001270 -0.000001652 27 6 -0.000000189 0.000001201 -0.000001193 28 6 0.000000068 -0.000000679 -0.000001340 29 6 -0.000000245 0.000001730 -0.000000529 30 6 -0.000000163 0.000001009 -0.000001304 31 6 -0.000000399 0.000001553 -0.000000636 32 1 0.000000334 -0.000001203 -0.000001882 33 1 0.000000200 -0.000001321 0.000001372 34 1 0.000000351 -0.000002379 0.000000964 35 1 -0.000000309 0.000001953 -0.000002256 36 1 -0.000000166 0.000001492 -0.000002580 37 1 -0.000000062 0.000000704 -0.000003776 38 1 -0.000000274 0.000001572 0.000001749 39 1 -0.000000461 0.000002743 0.000000848 40 1 0.000000230 -0.000001376 -0.000000262 41 1 -0.000000684 0.000003314 0.000000875 42 1 0.000000384 -0.000002711 0.000003443 43 1 0.000000821 -0.000003549 -0.000002144 44 1 -0.000000360 0.000001142 0.000005778 45 1 0.000000508 -0.000002442 -0.000002165 46 1 -0.000000285 0.000001688 -0.000000577 47 1 0.000000330 -0.000001238 -0.000001778 48 1 -0.000000568 0.000002934 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005778 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000078 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 7.91D-11 DEPred=-1.73D-11 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.42636028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 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1.10998 -0.00000 0.00000 -0.00000 -0.00000 1.10998 D12 -3.11383 0.00000 0.00000 -0.00000 -0.00000 -3.11383 D13 2.12969 -0.00000 0.00000 -0.00001 -0.00001 2.12968 D14 -2.06386 0.00000 0.00000 -0.00000 -0.00000 -2.06387 D15 -0.00449 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11645 0.00000 0.00000 0.00000 0.00000 -3.11645 D19 0.03061 0.00000 0.00000 0.00000 0.00000 0.03061 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D21 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13383 -0.00000 0.00000 0.00000 0.00000 -3.13383 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91215 0.00000 0.00000 0.00000 0.00000 -0.91215 D31 1.25636 -0.00000 0.00000 -0.00000 -0.00000 1.25636 D32 -2.97870 0.00000 0.00000 -0.00000 -0.00000 -2.97870 D33 -2.98154 -0.00000 0.00000 -0.00000 -0.00000 -2.98154 D34 -0.81303 -0.00000 0.00000 -0.00000 -0.00000 -0.81303 D35 1.23510 -0.00000 0.00000 -0.00000 -0.00000 1.23510 D36 1.18126 0.00000 0.00000 -0.00000 -0.00000 1.18126 D37 -2.93341 -0.00000 0.00000 -0.00000 -0.00000 -2.93341 D38 -0.88529 0.00000 0.00000 -0.00000 -0.00000 -0.88529 D39 1.16857 0.00000 0.00000 -0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 0.00000 -0.00000 -0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03989 0.00000 0.00000 -0.00000 -0.00000 -3.03990 D47 1.14137 -0.00000 0.00000 -0.00000 -0.00000 1.14137 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98713 0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97770 0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06679 0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 -0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 -0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 -0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06140 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02769 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94438 0.00000 0.00000 0.00001 0.00001 1.94439 D64 -1.22742 0.00000 0.00000 0.00001 0.00001 -1.22741 D65 -2.15644 0.00000 0.00000 0.00001 0.00001 -2.15643 D66 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-0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D89 -3.03210 0.00000 0.00000 0.00005 0.00005 -3.03205 D90 0.11017 0.00000 0.00000 0.00005 0.00005 0.11023 D91 0.11469 0.00000 0.00000 0.00006 0.00006 0.11475 D92 -3.02621 0.00000 0.00000 0.00006 0.00006 -3.02616 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01304 0.00000 0.00000 0.00001 0.00001 0.01305 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00001 0.00001 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.950008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742070 2.564962 2 9 0 -3.544096 -1.096321 1.742063 3 9 0 -7.012061 -1.095464 -1.396314 4 8 0 -0.865232 0.259275 -1.277703 5 7 0 -2.115880 2.041382 0.698019 6 7 0 1.541445 -1.027590 0.241455 7 7 0 -1.825213 2.732970 -0.428542 8 7 0 -3.466588 3.760626 0.715358 9 7 0 8.631471 0.989048 -1.646322 10 6 0 -1.554565 -0.222007 -0.147391 11 6 0 -0.891107 -1.573621 0.259089 12 6 0 -1.418871 0.803652 1.001181 13 6 0 -3.034123 -0.459186 -0.479892 14 6 0 -0.807392 -2.533714 -0.931444 15 6 0 0.474805 -1.398860 0.874061 16 6 0 -3.958746 -0.882453 0.470404 17 6 0 -3.520397 -0.262411 -1.771218 18 6 0 2.647329 -0.984032 1.066489 19 6 0 -5.295153 -1.103968 0.198060 20 6 0 -4.854914 -0.471507 -2.097410 21 6 0 -3.096844 2.668740 1.361332 22 6 0 2.403782 -1.338297 2.362193 23 6 0 -5.719125 -0.888645 -1.101633 24 6 0 3.943466 -0.568811 0.499211 25 6 0 -2.662906 3.751179 -0.373855 26 6 0 5.124089 -0.627891 1.248161 27 6 0 4.002227 -0.102804 -0.818205 28 6 0 6.330488 -0.227857 0.702088 29 6 0 5.204172 0.298868 -1.375155 30 6 0 6.375562 0.238882 -0.615463 31 6 0 7.623714 0.653807 -1.186144 32 1 0 -1.536246 -2.013691 1.023186 33 1 0 -0.361599 1.030408 1.145509 34 1 0 -1.833014 0.414636 1.929560 35 1 0 -0.149576 -2.126531 -1.698748 36 1 0 -1.795145 -2.698584 -1.365878 37 1 0 -0.410384 -3.497907 -0.606865 38 1 0 -1.056858 1.213271 -1.356936 39 1 0 -2.821390 0.056174 -2.533924 40 1 0 -5.975929 -1.431737 0.973045 41 1 0 -5.224416 -0.316789 -3.103701 42 1 0 -3.499222 2.303499 2.295331 43 1 0 3.089957 -1.379076 3.194276 44 1 0 -2.689084 4.508827 -1.144019 45 1 0 5.108148 -0.995826 2.267429 46 1 0 3.089271 -0.059018 -1.398358 47 1 0 7.239655 -0.278018 1.289800 48 1 0 5.240086 0.660259 -2.396360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623203 4.258279 6.295465 0.000000 5 N 5.099201 3.602084 6.180503 2.939983 0.000000 6 N 2.557090 5.302762 8.709153 3.123453 4.796151 7 N 5.967288 4.725416 6.518963 2.786001 1.353485 8 N 7.173808 4.964883 6.372687 4.795706 2.186438 9 N 9.345742 12.809151 15.783782 9.531832 11.050289 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392051 3.842002 12 C 3.690729 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912642 14 C 3.907790 4.086966 6.386125 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029059 4.310209 16 C 5.222994 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229186 9.969033 4.402174 5.654826 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398972 4.104898 2.352475 4.138058 4.650951 21 C 5.973848 3.810600 6.091204 4.213088 1.340094 22 C 1.716314 5.985013 10.141175 5.146604 5.883796 23 C 7.483053 3.586152 1.342122 4.990892 4.980681 24 C 3.981810 7.608320 11.130765 5.192949 6.600629 25 C 7.102589 5.362076 6.591700 4.030132 2.090827 26 C 4.703768 8.694872 12.429722 6.560413 7.735943 27 C 4.972218 8.030508 11.074029 4.902490 6.657906 28 C 6.076777 9.967106 13.534387 7.478988 8.745891 29 C 6.288668 9.391262 12.295566 6.070316 7.804971 30 C 6.760815 10.283011 13.476596 7.271043 8.779455 31 C 8.190625 11.677214 14.741439 8.498602 10.016742 32 H 2.769237 2.321598 6.056540 3.303139 4.109176 33 H 3.306465 3.873905 7.430264 2.592344 2.073600 34 H 3.422981 2.290404 6.337536 3.353696 2.059856 35 H 4.374094 4.941991 6.946097 2.526166 5.194453 36 H 4.778499 3.909650 5.457758 3.101845 5.179751 37 H 3.805960 4.594042 7.069448 3.843608 5.940973 38 H 5.231909 4.596125 6.387194 0.976271 2.455634 39 H 6.478652 4.487161 4.492454 2.333644 3.858011 40 H 6.916780 2.572489 2.607778 5.834776 5.199824 41 H 8.356736 5.187733 2.591752 4.761155 5.447664 42 H 5.871823 3.444837 6.125457 4.887057 2.129260 43 H 2.452044 6.797024 11.099761 6.190825 6.710557 44 H 8.040141 6.362248 7.082362 4.626337 3.132084 45 H 4.433534 8.668763 12.662243 7.058648 7.992137 46 H 4.901232 7.412139 10.154364 3.969126 5.991667 47 H 6.775762 10.824207 14.525661 8.518800 9.656907 48 H 7.110883 9.867825 12.417639 6.219895 8.098946 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944925 2.249154 0.000000 9 N 7.609139 10.670824 12.634168 0.000000 10 C 3.222645 2.980635 4.501281 10.366714 0.000000 11 C 2.493145 4.460058 5.940999 10.043771 1.559572 12 C 3.562878 2.435465 3.608121 10.394855 1.545835 13 C 4.666825 3.413789 4.407091 11.812875 1.534895 14 C 3.026737 5.387656 7.028655 10.100150 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506868 4.293175 4.675510 12.903357 2.568647 17 C 5.500781 3.694420 4.729776 12.216777 2.550087 18 C 1.380419 6.004569 7.746938 6.860199 4.439606 19 C 6.837163 5.211066 5.222597 14.203285 3.858652 20 C 6.833222 4.715175 5.267832 13.572740 3.841501 21 C 6.035785 2.196547 1.321441 12.223776 3.607116 22 C 2.310345 6.499832 7.948102 7.763300 4.817948 23 C 7.385058 5.360196 5.476413 14.483164 4.324182 24 C 2.458987 6.711194 8.584849 5.385873 5.546774 25 C 6.394671 1.319648 1.353653 11.696645 4.131091 26 C 3.742800 7.899336 9.661401 4.826412 6.834963 27 C 2.834353 6.492497 8.547579 4.827816 5.598405 28 C 4.877160 8.749873 10.577848 3.505768 7.930682 29 C 4.217640 7.498879 9.567450 3.506602 6.889067 30 C 5.070201 8.573688 10.537631 2.591244 7.957287 31 C 6.469863 9.704592 11.673167 1.157465 9.278300 32 H 3.325008 4.972103 6.096205 10.932757 2.140262 33 H 2.945207 2.741992 4.156931 9.416546 2.159467 34 H 4.039393 3.306868 3.916439 11.073497 2.190108 35 H 2.798502 5.294896 7.175589 9.317530 2.829826 36 H 4.063075 5.511921 6.989037 11.063074 2.770563 37 H 3.260637 6.391976 7.985922 10.147333 3.500255 38 H 3.785167 1.939528 4.073109 9.695243 1.941838 39 H 5.283143 3.548272 4.969615 11.525021 2.716205 40 H 7.563694 6.044640 5.772679 15.036536 4.718822 41 H 7.581041 5.292644 5.856661 13.993382 4.713444 42 H 6.381449 3.225870 2.149558 12.822563 4.015814 43 H 3.352698 7.361564 8.691941 7.729669 5.837562 44 H 7.104141 2.100440 2.149791 11.865754 4.966003 45 H 4.102066 8.321278 9.927681 5.627697 7.128948 46 H 2.454156 5.734796 7.876341 5.645876 4.812140 47 H 5.842130 9.705183 11.457061 3.487609 8.911058 48 H 4.846323 7.621476 9.751986 3.488861 7.211348 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823987 4.481740 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442304 5.911486 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816903 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906918 2.534532 3.630146 6.128943 5.435023 22 C 3.915957 4.588352 6.198476 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557902 7.046801 5.336503 3.586238 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168893 6.702286 8.340926 6.600401 4.727598 27 C 5.221933 5.789658 7.053488 5.390230 4.121436 28 C 7.359264 7.823429 9.441745 7.676896 5.974098 29 C 6.582507 7.054536 8.321398 6.660278 5.505285 30 C 7.540191 7.980331 9.436517 7.705968 6.302365 31 C 8.919210 9.304579 10.739043 9.017134 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119115 35 H 2.165341 4.181709 3.547712 1.089622 2.745670 36 H 2.173325 4.243843 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717113 38 H 3.225799 2.420652 2.734208 3.779309 3.761192 39 H 3.766052 3.875919 2.128356 3.651254 4.959474 40 H 5.136660 5.075877 3.422148 5.617402 6.451577 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097118 2.872669 3.943426 6.407547 5.614300 43 H 4.949953 5.468409 7.200699 5.791725 3.496113 44 H 6.495968 4.465831 5.024068 7.292691 6.998828 45 H 6.352821 6.887923 8.610014 6.898659 4.855078 46 H 4.569963 5.179317 6.204810 4.639624 3.714094 47 H 8.297604 8.730600 10.426656 8.647372 6.869667 48 H 7.045080 7.477002 8.566712 6.994242 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827456 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310907 6.813604 4.518749 4.991478 22 C 6.653452 7.303322 1.365162 8.000749 8.563180 23 C 2.360142 2.382209 8.643345 1.383950 1.382910 24 C 7.908486 7.807558 1.474511 9.259004 9.174061 25 C 4.884928 4.335531 7.259161 5.552321 5.060298 26 C 9.119627 9.163916 2.508820 10.482841 10.526053 27 C 8.102189 7.584430 2.482817 9.406190 8.956632 28 C 10.312639 10.156691 3.777598 11.669497 11.532986 29 C 9.421289 8.751572 3.760971 10.708818 10.114363 30 C 10.451527 9.975824 4.268980 11.775850 11.350084 31 C 11.800747 11.197007 5.702742 13.111175 12.562360 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129681 4.489619 3.621859 5.458312 5.741267 34 H 2.886228 4.123277 4.772279 4.158204 5.112105 35 H 4.556614 3.852613 4.095671 5.578573 5.003822 36 H 3.369188 3.012595 5.347119 4.151957 3.854503 37 H 4.537839 4.636413 4.297592 5.499074 5.579844 38 H 4.018978 2.901429 4.941875 5.074520 4.220427 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700245 4.808448 7.077995 4.385744 5.369799 43 H 7.573000 8.342652 2.208950 8.908595 9.588879 44 H 5.769254 4.883561 7.970894 6.332159 5.513936 45 H 9.243956 9.555122 2.738252 10.607670 10.889873 46 H 7.337906 6.623299 2.669538 8.598781 7.985542 47 H 11.244596 11.186992 4.651642 12.609342 12.561418 48 H 9.757910 8.831092 4.627893 10.992487 10.162642 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059402 8.842053 0.000000 24 C 7.796854 2.536422 9.799523 0.000000 25 C 2.090658 7.685054 5.603401 7.941581 0.000000 26 C 8.858008 3.024204 11.097964 1.399389 9.079894 27 C 7.926452 3.767811 9.757181 1.398642 7.711981 28 C 9.884304 4.405456 12.201772 2.419770 9.893004 29 C 9.056021 4.948764 10.991062 2.419813 8.649392 30 C 9.976893 5.208547 12.156855 2.794630 9.699923 31 C 11.201783 6.618675 13.431964 4.228409 10.773490 32 H 4.947218 4.215794 4.824631 5.691174 6.037782 33 H 3.195665 3.839064 6.118455 4.637756 3.873897 34 H 2.645965 4.605474 5.097895 6.031649 4.138473 35 H 6.406644 4.861295 5.736618 4.900052 6.528372 36 H 6.159566 5.777533 4.329356 6.398917 6.583051 37 H 7.008451 4.625879 5.935973 5.362743 7.594564 38 H 3.697149 5.684932 5.120544 5.623552 3.160193 39 H 4.698339 7.295131 3.367642 7.440012 4.282999 40 H 5.025317 8.494588 2.159903 9.968126 6.297053 41 H 5.777237 9.439750 2.140102 9.853656 5.528269 42 H 1.080585 6.936326 5.163053 8.177397 3.149564 43 H 7.617151 1.079287 9.813016 2.940813 8.493910 44 H 3.135119 8.509974 6.189963 8.513126 1.080679 45 H 9.031719 2.727611 11.339837 2.159959 9.481546 46 H 7.302367 4.030905 8.852354 2.142500 6.975295 47 H 10.748567 5.065558 13.191732 3.402125 10.819561 48 H 9.362619 5.889199 11.143596 3.402376 8.723623 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806696 6.141408 8.073277 7.518856 8.387845 33 H 5.731777 4.917655 6.823774 6.153594 7.008343 34 H 7.067705 6.470549 8.280233 7.775381 8.595857 35 H 6.224286 4.701946 7.166604 5.886416 7.024678 36 H 7.680935 6.375543 8.741104 7.614148 8.715060 37 H 6.504499 5.571582 7.605652 6.821218 7.746788 38 H 6.955610 5.255153 7.803161 6.327477 7.532601 39 H 8.826253 7.037806 9.711299 8.112416 9.396691 40 H 11.132486 10.224394 12.368130 11.554380 12.564778 41 H 11.230629 9.507903 12.165843 10.588784 11.876850 42 H 9.167939 8.470900 10.274697 9.656091 10.499844 43 H 2.913646 4.308261 4.247041 5.307081 5.284610 44 H 9.651635 8.133077 10.353597 8.948781 10.033923 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327284 3.265164 0.000000 34 H 9.959645 2.608900 1.777350 0.000000 35 H 8.271462 3.056879 4.254528 4.738788 0.000000 36 H 9.999287 2.498746 4.718844 4.533595 1.773681 37 H 9.061955 2.475384 4.855803 4.874969 1.772259 38 H 8.700259 4.038326 2.603662 3.470057 3.477682 39 H 10.548643 4.311493 4.531879 4.585637 3.549691 40 H 13.927019 4.477943 6.132911 4.635489 6.447294 41 H 13.026646 5.789065 6.596795 6.113126 5.568039 42 H 11.771230 4.910169 3.575966 2.545160 6.840904 43 H 6.623869 5.149574 4.681484 5.390042 5.915653 44 H 11.009848 6.969150 4.770589 5.190582 7.126345 45 H 4.580013 6.836092 5.939904 7.091072 6.682269 46 H 4.595033 5.574946 4.423416 5.960560 3.854215 47 H 2.673218 8.949864 7.714393 9.121534 8.182246 48 H 2.673265 8.047482 6.637825 8.294737 6.107480 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814118 0.000000 39 H 3.163258 4.707228 2.416143 0.000000 40 H 4.955240 6.143326 6.051622 4.946092 0.000000 41 H 4.522485 6.287177 4.770829 2.497655 4.292754 42 H 6.428776 7.184704 4.526897 5.369510 4.672741 43 H 6.811778 5.584846 6.680559 8.355611 9.334180 44 H 7.266024 8.341989 3.683773 4.666417 7.111652 45 H 7.984720 6.706428 7.484880 9.329376 11.167910 46 H 5.552106 4.969910 4.337144 6.019858 9.470256 47 H 9.723136 8.513996 8.835229 10.768341 13.269629 48 H 7.863727 7.240196 6.406070 8.085248 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244338 0.000000 43 H 10.484358 7.601759 0.000000 44 H 5.792652 4.165204 9.321240 0.000000 45 H 11.664990 9.218088 2.253669 10.135877 0.000000 46 H 8.490702 7.914105 4.778582 7.370161 4.288527 47 H 13.215801 11.090483 4.696739 11.287923 2.452413 48 H 10.533791 10.054239 6.327491 8.902335 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989836089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000680 -0.000002925 -0.000001957 2 9 0.000000426 -0.000002163 -0.000000343 3 9 -0.000000328 0.000001308 0.000000335 4 8 -0.000000277 0.000001433 0.000000650 5 7 0.000000120 -0.000000845 0.000002844 6 7 0.000000048 -0.000000284 -0.000001425 7 7 -0.000000353 0.000000384 0.000003760 8 7 -0.000000089 -0.000000912 0.000005229 9 7 -0.000000407 0.000002175 -0.000000610 10 6 -0.000000101 0.000000039 0.000000142 11 6 0.000000103 -0.000000313 -0.000001603 12 6 0.000000221 -0.000001299 0.000001329 13 6 -0.000000105 0.000000377 0.000000373 14 6 -0.000000130 0.000001071 -0.000002550 15 6 0.000000212 -0.000000995 -0.000001709 16 6 0.000000261 -0.000000633 -0.000000283 17 6 -0.000000313 0.000001850 0.000000632 18 6 0.000000460 -0.000001056 -0.000001482 19 6 -0.000000017 -0.000000460 -0.000000098 20 6 -0.000000389 0.000002214 0.000000552 21 6 0.000000232 -0.000001671 0.000003729 22 6 0.000000520 -0.000002663 -0.000002058 23 6 -0.000000158 0.000000971 0.000000512 24 6 0.000000072 -0.000000455 -0.000001410 25 6 -0.000000060 0.000000244 0.000004853 26 6 0.000000187 -0.000001273 -0.000001759 27 6 -0.000000193 0.000001005 -0.000000722 28 6 0.000000195 -0.000000558 -0.000001594 29 6 -0.000000324 0.000001764 -0.000000743 30 6 -0.000000135 0.000000890 -0.000000897 31 6 -0.000000186 0.000001669 -0.000000871 32 1 0.000000280 -0.000001281 -0.000001857 33 1 0.000000222 -0.000001353 0.000001361 34 1 0.000000417 -0.000002269 0.000000972 35 1 -0.000000283 0.000001894 -0.000002303 36 1 -0.000000194 0.000001461 -0.000002602 37 1 0.000000030 0.000000630 -0.000003825 38 1 -0.000000358 0.000001460 0.000001710 39 1 -0.000000587 0.000002779 0.000000752 40 1 0.000000281 -0.000001358 -0.000000244 41 1 -0.000000647 0.000003335 0.000000860 42 1 0.000000427 -0.000002801 0.000003489 43 1 0.000000710 -0.000003565 -0.000002152 44 1 -0.000000447 0.000001209 0.000005862 45 1 0.000000537 -0.000002409 -0.000002136 46 1 -0.000000312 0.000001686 -0.000000661 47 1 0.000000281 -0.000001210 -0.000001777 48 1 -0.000000532 0.000002902 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001590 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 0.000000035 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -3.00D-11 DEPred=-1.95D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.12691967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 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 0.000016 0.000004 NO Predicted change in Energy=-3.837206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748007 -1.742072 2.564958 2 9 0 -3.544094 -1.096328 1.742060 3 9 0 -7.012063 -1.095461 -1.396312 4 8 0 -0.865234 0.259279 -1.277704 5 7 0 -2.115879 2.041381 0.698023 6 7 0 1.541446 -1.027591 0.241451 7 7 0 -1.825216 2.732970 -0.428537 8 7 0 -3.466584 3.760627 0.715372 9 7 0 8.631474 0.989043 -1.646320 10 6 0 -1.554566 -0.222007 -0.147393 11 6 0 -0.891107 -1.573622 0.259083 12 6 0 -1.418870 0.803649 1.001181 13 6 0 -3.034124 -0.459185 -0.479893 14 6 0 -0.807391 -2.533711 -0.931453 15 6 0 0.474805 -1.398862 0.874056 16 6 0 -3.958746 -0.882455 0.470402 17 6 0 -3.520399 -0.262407 -1.771218 18 6 0 2.647329 -0.984032 1.066487 19 6 0 -5.295153 -1.103970 0.198059 20 6 0 -4.854917 -0.471501 -2.097409 21 6 0 -3.096839 2.668739 1.361342 22 6 0 2.403780 -1.338298 2.362190 23 6 0 -5.719127 -0.888643 -1.101632 24 6 0 3.943465 -0.568811 0.499211 25 6 0 -2.662906 3.751181 -0.373844 26 6 0 5.124083 -0.627863 1.248172 27 6 0 4.002233 -0.102833 -0.818215 28 6 0 6.330484 -0.227830 0.702098 29 6 0 5.204179 0.298838 -1.375165 30 6 0 6.375563 0.238880 -0.615462 31 6 0 7.623716 0.653803 -1.186143 32 1 0 -1.536245 -2.013695 1.023178 33 1 0 -0.361598 1.030404 1.145509 34 1 0 -1.833013 0.414632 1.929560 35 1 0 -0.149577 -2.126525 -1.698757 36 1 0 -1.795145 -2.698581 -1.365886 37 1 0 -0.410382 -3.497904 -0.606878 38 1 0 -1.056862 1.213274 -1.356936 39 1 0 -2.821394 0.056182 -2.533924 40 1 0 -5.975927 -1.431742 0.973044 41 1 0 -5.224420 -0.316780 -3.103699 42 1 0 -3.499214 2.303497 2.295342 43 1 0 3.089953 -1.379079 3.194274 44 1 0 -2.689086 4.508831 -1.144007 45 1 0 5.108138 -0.995773 2.267448 46 1 0 3.089281 -0.059067 -1.398376 47 1 0 7.239646 -0.277968 1.289819 48 1 0 5.240097 0.660206 -2.396377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623202 4.258279 6.295466 0.000000 5 N 5.099196 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302760 8.709155 3.123455 4.796152 7 N 5.967285 4.725416 6.518961 2.786001 1.353484 8 N 7.173802 4.964887 6.372693 4.795708 2.186438 9 N 9.345743 12.809151 15.783786 9.531836 11.050292 10 C 3.869016 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690725 2.945402 6.374825 2.407524 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912643 14 C 3.907792 4.086966 6.386126 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310209 16 C 5.222990 1.354544 3.585071 3.732191 3.463638 17 C 6.261878 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229184 9.969034 4.402175 5.654824 19 C 6.521439 2.334567 2.343047 4.864207 4.500109 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973842 3.810605 6.091209 4.213089 1.340094 22 C 1.716314 5.985008 10.141173 5.146604 5.883791 23 C 7.483050 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608318 11.130766 5.192952 6.600627 25 C 7.102585 5.362079 6.591702 4.030133 2.090827 26 C 4.703768 8.694866 12.429721 6.560411 7.735928 27 C 4.972218 8.030511 11.074034 4.902499 6.657923 28 C 6.076777 9.967101 13.534388 7.478987 8.745878 29 C 6.288669 9.391265 12.295571 6.070324 7.804987 30 C 6.760816 10.283010 13.476599 7.271047 8.779456 31 C 8.190626 11.677214 14.741442 8.498606 10.016745 32 H 2.769236 2.321597 6.056539 3.303139 4.109178 33 H 3.306461 3.873906 7.430264 2.592343 2.073600 34 H 3.422976 2.290406 6.337536 3.353696 2.059856 35 H 4.374096 4.941991 6.946098 2.526165 5.194452 36 H 4.778500 3.909651 5.457761 3.101845 5.179752 37 H 3.805962 4.594043 7.069450 3.843608 5.940973 38 H 5.231909 4.596124 6.387192 0.976271 2.455633 39 H 6.478652 4.487161 4.492454 2.333645 3.858011 40 H 6.916775 2.572489 2.607779 5.834776 5.199826 41 H 8.356734 5.187732 2.591753 4.761155 5.447663 42 H 5.871815 3.444843 6.125466 4.887058 2.129260 43 H 2.452043 6.797018 11.099758 6.190825 6.710551 44 H 8.040137 6.362250 7.082363 4.626338 3.132084 45 H 4.433534 8.668753 12.662241 7.058642 7.992110 46 H 4.901233 7.412146 10.154371 3.969142 5.991699 47 H 6.775762 10.824199 14.525659 8.518796 9.656886 48 H 7.110883 9.867831 12.417645 6.219907 8.098972 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944926 2.249154 0.000000 9 N 7.609139 10.670831 12.634170 0.000000 10 C 3.222647 2.980634 4.501283 10.366717 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562878 2.435466 3.608121 10.394857 1.545835 13 C 4.666826 3.413788 4.407096 11.812878 1.534895 14 C 3.026737 5.387655 7.028658 10.100149 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506868 4.293174 4.675516 12.903358 2.568647 17 C 5.500783 3.694418 4.729781 12.216781 2.550087 18 C 1.380420 6.004570 7.746934 6.860200 4.439606 19 C 6.837163 5.211065 5.222603 14.203287 3.858652 20 C 6.833224 4.715173 5.267838 13.572745 3.841501 21 C 6.035784 2.196546 1.321441 12.223777 3.607117 22 C 2.310345 6.499830 7.948095 7.763301 4.817947 23 C 7.385059 5.360195 5.476419 14.483167 4.324182 24 C 2.458987 6.711196 8.584846 5.385873 5.546775 25 C 6.394672 1.319648 1.353654 11.696650 4.131092 26 C 3.742801 7.899323 9.661380 4.826413 6.834959 27 C 2.834351 6.492518 8.547598 4.827817 5.598412 28 C 4.877161 8.749863 10.577830 3.505768 7.930679 29 C 4.217639 7.498900 9.567468 3.506602 6.889073 30 C 5.070201 8.573692 10.537631 2.591244 7.957289 31 C 6.469863 9.704598 11.673168 1.157465 9.278303 32 H 3.325008 4.972103 6.096207 10.932757 2.140262 33 H 2.945206 2.741993 4.156930 9.416547 2.159467 34 H 4.039392 3.306868 3.916438 11.073497 2.190109 35 H 2.798503 5.294895 7.175591 9.317530 2.829825 36 H 4.063075 5.511922 6.989042 11.063073 2.770564 37 H 3.260635 6.391976 7.985924 10.147329 3.500255 38 H 3.785171 1.939528 4.073110 9.695250 1.941837 39 H 5.283147 3.548270 4.969618 11.525027 2.716206 40 H 7.563694 6.044639 5.772685 15.036537 4.718822 41 H 7.581043 5.292641 5.856666 13.993388 4.713444 42 H 6.381447 3.225870 2.149558 12.822561 4.015816 43 H 3.352698 7.361562 8.691933 7.729671 5.837560 44 H 7.104144 2.100440 2.149791 11.865762 4.966004 45 H 4.102069 8.321254 9.927645 5.627696 7.128941 46 H 2.454153 5.734835 7.876379 5.645876 4.812153 47 H 5.842131 9.705164 11.457032 3.487609 8.911053 48 H 4.846321 7.621509 9.752019 3.488861 7.211357 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442301 5.911486 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172158 21 C 4.906919 2.534532 3.630150 6.128945 5.435022 22 C 3.915956 4.588348 6.198474 4.752759 2.437039 23 C 5.062659 5.077192 2.789307 5.182698 6.521384 24 C 4.943723 5.557901 7.046802 5.336503 3.586238 25 C 5.647424 3.482279 4.228029 6.576758 6.158362 26 C 6.168895 6.702273 8.340924 6.600410 4.727599 27 C 5.221932 5.789670 7.053494 5.390221 4.121435 28 C 7.359265 7.823419 9.441743 7.676902 5.974099 29 C 6.582506 7.054547 8.321403 6.660269 5.505285 30 C 7.540191 7.980331 9.436519 7.705968 6.302365 31 C 8.919210 9.304580 10.739045 9.017133 7.717823 32 H 1.092570 2.819874 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181709 3.547713 1.089622 2.745671 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779308 3.761194 39 H 3.766053 3.875919 2.128356 3.651256 4.959476 40 H 5.136660 5.075878 3.422148 5.617403 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097119 2.872669 3.943431 6.407550 5.614298 43 H 4.949953 5.468404 7.200696 5.791726 3.496113 44 H 6.495969 4.465832 5.024070 7.292692 6.998829 45 H 6.352825 6.887902 8.610009 6.898674 4.855080 46 H 4.569959 5.179342 6.204820 4.639605 3.714092 47 H 8.297606 8.730584 10.426652 8.647382 6.869668 48 H 7.045078 7.477020 8.566720 6.994228 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827458 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761334 4.310910 6.813599 4.518755 4.991483 22 C 6.653449 7.303321 1.365162 8.000746 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908486 7.807561 1.474511 9.259004 9.174063 25 C 4.884930 4.335532 7.259159 5.552323 5.060299 26 C 9.119623 9.163915 2.508820 10.482838 10.526053 27 C 8.102193 7.584437 2.482817 9.406194 8.956638 28 C 10.312636 10.156691 3.777598 11.669495 11.532987 29 C 9.421293 8.751578 3.760971 10.708822 10.114369 30 C 10.451528 9.975827 4.268981 11.775851 11.350087 31 C 11.800748 11.197011 5.702743 13.111177 12.562364 32 H 2.730160 3.848705 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621856 5.458313 5.741267 34 H 2.886229 4.123277 4.772276 4.158205 5.112105 35 H 4.556614 3.852613 4.095674 5.578573 5.003823 36 H 3.369190 3.012597 5.347120 4.151959 3.854506 37 H 4.537840 4.636415 4.297592 5.499076 5.579847 38 H 4.018977 2.901427 4.941878 5.074519 4.220425 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700252 4.808453 7.077988 4.385753 5.369805 43 H 7.572996 8.342651 2.208949 8.908591 9.588877 44 H 5.769256 4.883562 7.970894 6.332161 5.513937 45 H 9.243950 9.555120 2.738253 10.607665 10.889872 46 H 7.337914 6.623309 2.669537 8.598788 7.985551 47 H 11.244591 11.186990 4.651642 12.609338 12.561417 48 H 9.757917 8.831101 4.627893 10.992494 10.162650 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059407 8.842051 0.000000 24 C 7.796851 2.536422 9.799524 0.000000 25 C 2.090657 7.685050 5.603404 7.941581 0.000000 26 C 8.857988 3.024203 11.097963 1.399388 9.079877 27 C 7.926468 3.767812 9.757186 1.398642 7.712002 28 C 9.884287 4.405457 12.201772 2.419770 9.892990 29 C 9.056036 4.948765 10.991067 2.419813 8.649413 30 C 9.976891 5.208547 12.156858 2.794630 9.699926 31 C 11.201783 6.618676 13.431967 4.228409 10.773494 32 H 4.947221 4.215793 4.824630 5.691174 6.037784 33 H 3.195663 3.839060 6.118455 4.637754 3.873897 34 H 2.645964 4.605469 5.097895 6.031646 4.138473 35 H 6.406646 4.861298 5.736619 4.900054 6.528372 36 H 6.159570 5.777533 4.329358 6.398919 6.583054 37 H 7.008454 4.625880 5.935975 5.362742 7.594565 38 H 3.697150 5.684933 5.120542 5.623556 3.160193 39 H 4.698342 7.295132 3.367642 7.440016 4.282999 40 H 5.025323 8.494584 2.159903 9.968125 6.297055 41 H 5.777241 9.439749 2.140102 9.853659 5.528269 42 H 1.080585 6.936316 5.163061 8.177390 3.149564 43 H 7.617143 1.079287 9.813013 2.940814 8.493906 44 H 3.135119 8.509972 6.189965 8.513128 1.080679 45 H 9.031685 2.727610 11.339835 2.159959 9.481516 46 H 7.302400 4.030906 8.852361 2.142500 6.975336 47 H 10.748540 5.065558 13.191730 3.402125 10.819536 48 H 9.362647 5.889200 11.143603 3.402376 8.723659 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518855 8.387845 33 H 5.731761 4.917669 6.823762 6.153606 7.008343 34 H 7.067692 6.470559 8.280223 7.775390 8.595856 35 H 6.224296 4.701937 7.166612 5.886408 7.024679 36 H 7.680943 6.375535 8.741110 7.614141 8.715061 37 H 6.504510 5.571566 7.605660 6.821203 7.746785 38 H 6.955606 5.255169 7.803158 6.327492 7.532607 39 H 8.826255 7.037815 9.711301 8.112424 9.396696 40 H 11.132482 10.224397 12.368127 11.554383 12.564778 41 H 11.230630 9.507909 12.165845 10.588790 11.876855 42 H 9.167916 8.470913 10.274677 9.656103 10.499840 43 H 2.913645 4.308263 4.247041 5.307083 5.284611 44 H 9.651619 8.133101 10.353584 8.948805 10.033928 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327285 3.265165 0.000000 34 H 9.959645 2.608902 1.777350 0.000000 35 H 8.271462 3.056879 4.254527 4.738789 0.000000 36 H 9.999287 2.498745 4.718844 4.533597 1.773681 37 H 9.061951 2.475384 4.855802 4.874970 1.772259 38 H 8.700265 4.038326 2.603663 3.470057 3.477681 39 H 10.548649 4.311493 4.531879 4.585638 3.549693 40 H 13.927020 4.477942 6.132911 4.635489 6.447294 41 H 13.026651 5.789064 6.596795 6.113125 5.568040 42 H 11.771228 4.910172 3.575963 2.545159 6.840905 43 H 6.623872 5.149573 4.681480 5.390036 5.915656 44 H 11.009855 6.969151 4.770590 5.190582 7.126345 45 H 4.580013 6.836096 5.939879 7.091050 6.682286 46 H 4.595033 5.574943 4.423445 5.960581 3.854193 47 H 2.673218 8.949866 7.714374 9.121518 8.182259 48 H 2.673265 8.047479 6.637846 8.294753 6.107465 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163261 4.707230 2.416141 0.000000 40 H 4.955242 6.143328 6.051621 4.946092 0.000000 41 H 4.522488 6.287180 4.770826 2.497654 4.292754 42 H 6.428781 7.184707 4.526898 5.369513 4.672750 43 H 6.811779 5.584847 6.680560 8.355612 9.334175 44 H 7.266027 8.341990 3.683774 4.666418 7.111654 45 H 7.984735 6.706450 7.484870 9.329376 11.167903 46 H 5.552090 4.969880 4.337173 6.019869 9.470262 47 H 9.723147 8.514010 8.835222 10.768342 13.269624 48 H 7.863714 7.240173 6.406092 8.085259 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244344 0.000000 43 H 10.484357 7.601747 0.000000 44 H 5.792652 4.165204 9.321237 0.000000 45 H 11.664991 9.218052 2.253665 10.135847 0.000000 46 H 8.490710 7.914134 4.778584 7.370205 4.288528 47 H 13.215802 11.090453 4.696738 11.287899 2.452412 48 H 10.533799 10.054262 6.327495 8.902376 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988731726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2345 2259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2830 2485. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000549 -0.000002935 -0.000002110 2 9 0.000000417 -0.000002135 -0.000000438 3 9 -0.000000190 0.000001311 0.000000386 4 8 -0.000000293 0.000001410 0.000000538 5 7 0.000000109 -0.000000960 0.000002875 6 7 0.000000022 -0.000000259 -0.000001310 7 7 -0.000000121 0.000000383 0.000003631 8 7 0.000000031 -0.000000964 0.000005074 9 7 -0.000000505 0.000002159 -0.000000593 10 6 0.000000098 0.000000143 0.000000228 11 6 0.000000179 -0.000000402 -0.000001416 12 6 0.000000154 -0.000001148 0.000001343 13 6 -0.000000027 0.000000435 0.000000172 14 6 -0.000000089 0.000000993 -0.000002644 15 6 0.000000342 -0.000000969 -0.000001621 16 6 0.000000045 -0.000000791 0.000000197 17 6 -0.000000479 0.000001879 0.000000406 18 6 0.000000146 -0.000001174 -0.000001737 19 6 0.000000104 -0.000000441 -0.000000013 20 6 -0.000000463 0.000002168 0.000000665 21 6 0.000000202 -0.000001718 0.000003827 22 6 0.000000601 -0.000002622 -0.000001884 23 6 -0.000000234 0.000001055 0.000000181 24 6 0.000000151 -0.000000440 -0.000001420 25 6 -0.000000307 0.000000325 0.000005027 26 6 0.000000349 -0.000001278 -0.000001705 27 6 -0.000000169 0.000001119 -0.000000946 28 6 0.000000152 -0.000000675 -0.000001391 29 6 -0.000000448 0.000001772 -0.000000694 30 6 -0.000000275 0.000000894 -0.000000996 31 6 0.000000031 0.000001716 -0.000000915 32 1 0.000000287 -0.000001241 -0.000001878 33 1 0.000000178 -0.000001355 0.000001343 34 1 0.000000392 -0.000002311 0.000000970 35 1 -0.000000284 0.000001922 -0.000002301 36 1 -0.000000210 0.000001469 -0.000002607 37 1 -0.000000012 0.000000668 -0.000003808 38 1 -0.000000328 0.000001489 0.000001708 39 1 -0.000000518 0.000002761 0.000000788 40 1 0.000000266 -0.000001362 -0.000000238 41 1 -0.000000647 0.000003319 0.000000889 42 1 0.000000382 -0.000002787 0.000003527 43 1 0.000000780 -0.000003561 -0.000002114 44 1 -0.000000408 0.000001169 0.000005832 45 1 0.000000535 -0.000002475 -0.000002158 46 1 -0.000000281 0.000001737 -0.000000595 47 1 0.000000322 -0.000001269 -0.000001801 48 1 -0.000000534 0.000002973 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000001593 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 0.000000072 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.18D-12 DEPred=-3.84D-12 R= 8.30D-01 Trust test= 8.30D-01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.22775068D-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= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66205 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 -0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 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 0.000467 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-7.317257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748016 -1.742070 2.564977 2 9 0 -3.544101 -1.096298 1.742072 3 9 0 -7.012057 -1.095470 -1.396313 4 8 0 -0.865226 0.259258 -1.277703 5 7 0 -2.115876 2.041387 0.697999 6 7 0 1.541443 -1.027589 0.241467 7 7 0 -1.825195 2.732967 -0.428564 8 7 0 -3.466590 3.760625 0.715306 9 7 0 8.631456 0.989078 -1.646324 10 6 0 -1.554562 -0.222010 -0.147387 11 6 0 -0.891108 -1.573622 0.259109 12 6 0 -1.418870 0.803659 1.001175 13 6 0 -3.034121 -0.459190 -0.479889 14 6 0 -0.807396 -2.533730 -0.931412 15 6 0 0.474805 -1.398858 0.874078 16 6 0 -3.958748 -0.882444 0.470410 17 6 0 -3.520391 -0.262429 -1.771219 18 6 0 2.647330 -0.984034 1.066495 19 6 0 -5.295154 -1.103959 0.198065 20 6 0 -4.854908 -0.471525 -2.097412 21 6 0 -3.096851 2.668746 1.361293 22 6 0 2.403790 -1.338299 2.362201 23 6 0 -5.719122 -0.888650 -1.101632 24 6 0 3.943464 -0.568810 0.499213 25 6 0 -2.662894 3.751174 -0.373895 26 6 0 5.124106 -0.627990 1.248126 27 6 0 4.002203 -0.102700 -0.818167 28 6 0 6.330503 -0.227948 0.702052 29 6 0 5.204145 0.298980 -1.375118 30 6 0 6.375553 0.238897 -0.615462 31 6 0 7.623703 0.653831 -1.186143 32 1 0 -1.536248 -2.013681 1.023212 33 1 0 -0.361599 1.030415 1.145505 34 1 0 -1.833017 0.414652 1.929556 35 1 0 -0.149577 -2.126558 -1.698720 36 1 0 -1.795150 -2.698599 -1.365846 37 1 0 -0.410394 -3.497921 -0.606821 38 1 0 -1.056843 1.213255 -1.356942 39 1 0 -2.821380 0.056146 -2.533925 40 1 0 -5.975933 -1.431717 0.973051 41 1 0 -5.224407 -0.316818 -3.103705 42 1 0 -3.499242 2.303511 2.295290 43 1 0 3.089968 -1.379072 3.194281 44 1 0 -2.689064 4.508815 -1.144066 45 1 0 5.108181 -0.996014 2.267361 46 1 0 3.089231 -0.058840 -1.398291 47 1 0 7.239685 -0.278187 1.289734 48 1 0 5.240042 0.660453 -2.396293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417744 0.000000 3 F 8.736627 4.677198 0.000000 4 O 4.623208 4.258280 6.295466 0.000000 5 N 5.099218 3.602080 6.180501 2.939984 0.000000 6 N 2.557090 5.302763 8.709150 3.123445 4.796146 7 N 5.967299 4.725417 6.518973 2.786003 1.353485 8 N 7.173830 4.964872 6.372670 4.795701 2.186437 9 N 9.345740 12.809146 15.783769 9.531815 11.050265 10 C 3.869027 2.879705 5.666304 1.408694 2.480467 11 C 2.834101 3.076588 6.358858 2.392052 3.842001 12 C 3.690746 2.945398 6.374824 2.407526 1.452482 13 C 5.022106 2.367087 4.131423 2.420079 2.912641 14 C 3.907783 4.086966 6.386122 2.814968 5.029791 15 C 1.746877 4.122689 7.829420 3.029058 4.310211 16 C 5.223006 1.354544 3.585071 3.732192 3.463633 17 C 6.261887 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229192 9.969032 4.402169 5.654829 19 C 6.521454 2.334567 2.343047 4.864207 4.500104 20 C 7.398980 4.104899 2.352475 4.138058 4.650950 21 C 5.973872 3.810587 6.091186 4.213085 1.340094 22 C 1.716314 5.985026 10.141182 5.146606 5.883810 23 C 7.483063 3.586152 1.342122 4.990892 4.980680 24 C 3.981809 7.608323 11.130761 5.192940 6.600624 25 C 7.102605 5.362073 6.591700 4.030130 2.090827 26 C 4.703767 8.694890 12.429724 6.560421 7.735990 27 C 4.972216 8.030490 11.074013 4.902454 6.657835 28 C 6.076776 9.967120 13.534387 7.478991 8.745925 29 C 6.288666 9.391245 12.295549 6.070283 7.804902 30 C 6.760813 10.283008 13.476586 7.271029 8.779437 31 C 8.190623 11.677210 14.741428 8.498587 10.016721 32 H 2.769237 2.321600 6.056542 3.303140 4.109173 33 H 3.306481 3.873903 7.430264 2.592347 2.073600 34 H 3.423002 2.290399 6.337533 3.353696 2.059856 35 H 4.374084 4.941992 6.946094 2.526169 5.194454 36 H 4.778495 3.909649 5.457754 3.101846 5.179748 37 H 3.805947 4.594041 7.069443 3.843611 5.940972 38 H 5.231913 4.596127 6.387201 0.976271 2.455634 39 H 6.478655 4.487160 4.492455 2.333643 3.858011 40 H 6.916794 2.572490 2.607777 5.834777 5.199822 41 H 8.356742 5.187733 2.591752 4.761156 5.447665 42 H 5.871853 3.444817 6.125428 4.887053 2.129260 43 H 2.452046 6.797040 11.099770 6.190826 6.710572 44 H 8.040154 6.362246 7.082366 4.626334 3.132084 45 H 4.433532 8.668793 12.662250 7.058667 7.992228 46 H 4.901229 7.412106 10.154341 3.969063 5.991538 47 H 6.775762 10.824230 14.525665 8.518812 9.656971 48 H 7.110880 9.867797 12.417615 6.219847 8.098837 6 7 8 9 10 6 N 0.000000 7 N 5.091658 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670785 12.634140 0.000000 10 C 3.222640 2.980637 4.501275 10.366702 0.000000 11 C 2.493144 4.460059 5.940995 10.043771 1.559572 12 C 3.562875 2.435464 3.608120 10.394840 1.545835 13 C 4.666821 3.413796 4.407080 11.812864 1.534896 14 C 3.026739 5.387660 7.028649 10.100159 2.552842 15 C 1.294509 4.904983 6.494618 8.864853 2.558650 16 C 5.506866 4.293180 4.675497 12.903348 2.568648 17 C 5.500776 3.694430 4.729763 12.216761 2.550087 18 C 1.380419 6.004563 7.746944 6.860199 4.439604 19 C 6.837161 5.211073 5.222581 14.203276 3.858652 20 C 6.833217 4.715186 5.267817 13.572725 3.841502 21 C 6.035783 2.196548 1.321441 12.223757 3.607110 22 C 2.310345 6.499838 7.948122 7.763297 4.817954 23 C 7.385054 5.360205 5.476397 14.483151 4.324182 24 C 2.458987 6.711180 8.584847 5.385872 5.546769 25 C 6.394661 1.319648 1.353653 11.696606 4.131089 26 C 3.742795 7.899374 9.661465 4.826413 6.834975 27 C 2.834358 6.492409 8.547496 4.827816 5.598377 28 C 4.877157 8.749899 10.577898 3.505769 7.930689 29 C 4.217644 7.498792 9.567367 3.506601 6.889040 30 C 5.070201 8.573657 10.537614 2.591244 7.957277 31 C 6.469863 9.704556 11.673144 1.157465 9.278289 32 H 3.325009 4.972103 6.096198 10.932758 2.140262 33 H 2.945205 2.741987 4.156933 9.416531 2.159468 34 H 4.039392 3.306868 3.916440 11.073486 2.190107 35 H 2.798500 5.294901 7.175585 9.317536 2.829826 36 H 4.063075 5.511925 6.989026 11.063080 2.770562 37 H 3.260644 6.391980 7.985915 10.147354 3.500255 38 H 3.785153 1.939530 4.073105 9.695212 1.941838 39 H 5.283134 3.548282 4.969604 11.525002 2.716204 40 H 7.563694 6.044646 5.772664 15.036529 4.718823 41 H 7.581035 5.292657 5.856646 13.993365 4.713445 42 H 6.381452 3.225871 2.149557 12.822554 4.015808 43 H 3.352698 7.361570 8.691966 7.729663 5.837568 44 H 7.104129 2.100439 2.149791 11.865706 4.966001 45 H 4.102056 8.321359 9.927799 5.627699 7.128972 46 H 2.454166 5.734645 7.876192 5.645875 4.812089 47 H 5.842125 9.705238 11.457150 3.487610 8.911074 48 H 4.846329 7.621342 9.751849 3.488859 7.211308 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525982 2.529303 0.000000 14 C 1.531717 3.904735 3.076670 0.000000 15 C 1.508127 2.907445 3.876695 2.488326 0.000000 16 C 3.151633 3.094451 1.391814 3.823986 4.481743 17 C 3.571357 3.638558 1.393810 3.636540 4.924495 18 C 3.676960 4.442307 5.911485 4.281159 2.220128 19 C 4.429439 4.394265 2.446961 4.843546 5.816905 20 C 4.741257 4.799343 2.435528 4.689840 6.172158 21 C 4.906913 2.534533 3.630133 6.128936 5.435026 22 C 3.915957 4.588366 6.198482 4.752753 2.437039 23 C 5.062660 5.077192 2.789307 5.182694 6.521386 24 C 4.943722 5.557901 7.046797 5.336503 3.586237 25 C 5.647422 3.482278 4.228026 6.576756 6.158362 26 C 6.168887 6.702323 8.340935 6.600375 4.727594 27 C 5.221938 5.789605 7.053466 5.390267 4.121439 28 C 7.359259 7.823456 9.441750 7.676876 5.974096 29 C 6.582511 7.054488 8.321375 6.660311 5.505288 30 C 7.540190 7.980320 9.436508 7.705975 6.302365 31 C 8.919210 9.304565 10.739032 9.017142 7.717822 32 H 1.092570 2.819869 2.630471 2.149938 2.108218 33 H 2.801265 1.090904 3.464564 4.149150 2.583526 34 H 2.762394 1.088455 2.830490 4.234382 3.119118 35 H 2.165341 4.181711 3.547712 1.089622 2.745667 36 H 2.173326 4.243841 2.708307 1.091592 3.443731 37 H 2.164219 4.701729 4.016707 1.092077 2.717113 38 H 3.225799 2.420651 2.734213 3.779312 3.761188 39 H 3.766051 3.875919 2.128355 3.651252 4.959472 40 H 5.136662 5.075876 3.422149 5.617401 6.451581 41 H 5.627216 5.708557 3.420823 5.398476 7.033817 42 H 5.097113 2.872671 3.943409 6.407539 5.614306 43 H 4.949955 5.468423 7.200707 5.791721 3.496114 44 H 6.495967 4.465830 5.024068 7.292690 6.998826 45 H 6.352808 6.887993 8.610032 6.898606 4.855069 46 H 4.569972 5.179220 6.204772 4.639694 3.714100 47 H 8.297598 8.730648 10.426668 8.647339 6.869663 48 H 7.045088 7.476925 8.566679 6.994297 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633694 6.827453 0.000000 19 C 1.381746 2.781373 7.990720 0.000000 20 C 2.750576 1.389625 8.158219 2.421363 0.000000 21 C 3.761314 4.310894 6.813613 4.518732 4.991463 22 C 6.653462 7.303326 1.365163 8.000758 8.563185 23 C 2.360143 2.382209 8.643344 1.383950 1.382909 24 C 7.908486 7.807551 1.474511 9.259003 9.174054 25 C 4.884926 4.335530 7.259159 5.552319 5.060298 26 C 9.119639 9.163918 2.508819 10.482850 10.526054 27 C 8.102171 7.584408 2.482817 9.406173 8.956613 28 C 10.312647 10.156690 3.777597 11.669502 11.532985 29 C 9.421270 8.751549 3.760971 10.708801 10.114343 30 C 10.451521 9.975811 4.268980 11.775843 11.350072 31 C 11.800740 11.196994 5.702742 13.111167 12.562347 32 H 2.730163 3.848707 4.308639 3.954470 4.809370 33 H 4.129680 4.489621 3.621864 5.458311 5.741268 34 H 2.886224 4.123276 4.772286 4.158200 5.112103 35 H 4.556614 3.852612 4.095664 5.578571 5.003821 36 H 3.369186 3.012592 5.347116 4.151954 3.854500 37 H 4.537836 4.636411 4.297592 5.499070 5.579841 38 H 4.018983 2.901437 4.941865 5.074525 4.220435 39 H 3.346728 1.082510 6.629615 3.863828 2.145744 40 H 2.150206 3.863669 8.635382 1.082354 3.406818 41 H 3.833553 2.163828 8.933084 3.395038 1.083093 42 H 3.700222 4.808429 7.078011 4.385716 5.369775 43 H 7.573012 8.342657 2.208949 8.908606 9.588885 44 H 5.769254 4.883563 7.970888 6.332160 5.513940 45 H 9.243978 9.555131 2.738249 10.607686 10.889879 46 H 7.337873 6.623264 2.669538 8.598752 7.985514 47 H 11.244612 11.186997 4.651642 12.609354 12.561421 48 H 9.757882 8.831060 4.627893 10.992461 10.162614 21 22 23 24 25 21 C 0.000000 22 C 6.878610 0.000000 23 C 5.059384 8.842060 0.000000 24 C 7.796857 2.536421 9.799519 0.000000 25 C 2.090657 7.685066 5.603401 7.941570 0.000000 26 C 8.858070 3.024205 11.097968 1.399388 9.079945 27 C 7.926382 3.767807 9.757164 1.398642 7.711890 28 C 9.884353 4.405456 12.201773 2.419769 9.893041 29 C 9.055952 4.948759 10.991043 2.419812 8.649300 30 C 9.976882 5.208544 12.156846 2.794629 9.699895 31 C 11.201767 6.618672 13.431953 4.228408 10.773456 32 H 4.947211 4.215795 4.824634 5.691175 6.037780 33 H 3.195669 3.839078 6.118455 4.637755 3.873896 34 H 2.645966 4.605492 5.097892 6.031651 4.138473 35 H 6.406640 4.861287 5.736616 4.900048 6.528373 36 H 6.159554 5.777529 4.329352 6.398917 6.583048 37 H 7.008445 4.625872 5.935969 5.362750 7.594562 38 H 3.697146 5.684930 5.120551 5.623534 3.160192 39 H 4.698328 7.295130 3.367642 7.440001 4.282998 40 H 5.025300 8.494599 2.159903 9.968128 6.297051 41 H 5.777222 9.439753 2.140101 9.853648 5.528270 42 H 1.080585 6.936357 5.163026 8.177407 3.149564 43 H 7.617179 1.079287 9.813025 2.940811 8.493923 44 H 3.135119 8.509982 6.189966 8.513111 1.080679 45 H 9.031831 2.727615 11.339847 2.159958 9.481647 46 H 7.302236 4.030899 8.852327 2.142500 6.975137 47 H 10.748651 5.065560 13.191739 3.402125 10.819634 48 H 9.362504 5.889194 11.143570 3.402376 8.723477 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141414 8.073274 7.518862 8.387846 33 H 5.731822 4.917593 6.823807 6.153539 7.008332 34 H 7.067744 6.470505 8.280263 7.775339 8.595850 35 H 6.224254 4.701984 7.166579 5.886450 7.024682 36 H 7.680909 6.375574 8.741084 7.614177 8.715065 37 H 6.504462 5.571643 7.605627 6.821275 7.746804 38 H 6.955623 5.255089 7.803166 6.327417 7.532575 39 H 8.826251 7.037780 9.711293 8.112389 9.396674 40 H 11.132498 10.224380 12.368139 11.554365 12.564774 41 H 11.230627 9.507884 12.165838 10.588764 11.876837 42 H 9.168008 8.470841 10.274754 9.656033 10.499842 43 H 2.913650 4.308253 4.247041 5.307072 5.284604 44 H 9.651682 8.132978 10.353630 8.948678 10.033887 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265160 0.000000 34 H 9.959636 2.608894 1.777350 0.000000 35 H 8.271467 3.056879 4.254532 4.738787 0.000000 36 H 9.999293 2.498748 4.718845 4.533590 1.773682 37 H 9.061974 2.475384 4.855806 4.874966 1.772259 38 H 8.700230 4.038326 2.603659 3.470056 3.477685 39 H 10.548626 4.311493 4.531880 4.585635 3.549690 40 H 13.927014 4.477946 6.132910 4.635486 6.447293 41 H 13.026631 5.789068 6.596797 6.113124 5.568038 42 H 11.771225 4.910160 3.575974 2.545163 6.840898 43 H 6.623863 5.149577 4.681498 5.390062 5.915644 44 H 11.009806 6.969148 4.770587 5.190582 7.126346 45 H 4.580015 6.836080 5.939988 7.091144 6.682211 46 H 4.595034 5.574957 4.423302 5.960478 3.854296 47 H 2.673218 8.949859 7.714450 9.121585 8.182207 48 H 2.673265 8.047491 6.637740 8.294671 6.107539 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980927 4.814120 0.000000 39 H 3.163255 4.707226 2.416150 0.000000 40 H 4.955237 6.143323 6.051627 4.946092 0.000000 41 H 4.522482 6.287174 4.770838 2.497657 4.292754 42 H 6.428760 7.184695 4.526894 5.369494 4.672713 43 H 6.811776 5.584840 6.680557 8.355611 9.334195 44 H 7.266023 8.341989 3.683771 4.666420 7.111653 45 H 7.984671 6.706350 7.484916 9.329380 11.167930 46 H 5.552168 4.970018 4.337035 6.019819 9.470230 47 H 9.723103 8.513948 8.835251 10.768341 13.269645 48 H 7.863777 7.240284 6.405982 8.085212 11.896544 41 42 43 44 45 41 H 0.000000 42 H 6.244315 0.000000 43 H 10.484362 7.601796 0.000000 44 H 5.792658 4.165204 9.321249 0.000000 45 H 11.664992 9.218209 2.253685 10.135976 0.000000 46 H 8.490676 7.913990 4.778571 7.369993 4.288527 47 H 13.215800 11.090575 4.696743 11.287994 2.452415 48 H 10.533764 10.054138 6.327480 8.902172 4.950853 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.477777 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994093236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1454 411. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000830 -0.000002920 -0.000001640 2 9 0.000000433 -0.000002234 -0.000000254 3 9 -0.000000470 0.000001296 0.000000255 4 8 -0.000000320 0.000001473 0.000000799 5 7 0.000000456 -0.000000645 0.000002473 6 7 -0.000000280 -0.000000222 -0.000001433 7 7 -0.000000892 0.000000250 0.000004315 8 7 -0.000000281 -0.000000561 0.000005296 9 7 -0.000000321 0.000002211 -0.000000568 10 6 -0.000000256 -0.000000121 0.000000161 11 6 0.000000086 -0.000000221 -0.000001766 12 6 0.000000228 -0.000001386 0.000001416 13 6 -0.000000017 0.000000312 0.000000738 14 6 -0.000000195 0.000001275 -0.000002292 15 6 0.000000274 -0.000001022 -0.000002149 16 6 0.000000609 -0.000000449 -0.000000715 17 6 -0.000000209 0.000001815 0.000000724 18 6 0.000000991 -0.000001040 -0.000001172 19 6 -0.000000365 -0.000000492 -0.000000364 20 6 -0.000000280 0.000002268 0.000000412 21 6 0.000000304 -0.000001820 0.000003598 22 6 0.000000298 -0.000002684 -0.000002385 23 6 -0.000000020 0.000000901 0.000000990 24 6 -0.000000138 -0.000000504 -0.000001482 25 6 0.000000321 0.000000126 0.000004505 26 6 -0.000000010 -0.000001249 -0.000001830 27 6 -0.000000097 0.000000871 -0.000000398 28 6 0.000000346 -0.000000360 -0.000002041 29 6 -0.000000174 0.000001791 -0.000000829 30 6 -0.000000089 0.000000825 -0.000000564 31 6 -0.000000404 0.000001591 -0.000000957 32 1 0.000000232 -0.000001325 -0.000001869 33 1 0.000000228 -0.000001386 0.000001355 34 1 0.000000478 -0.000002201 0.000000995 35 1 -0.000000249 0.000001845 -0.000002373 36 1 -0.000000234 0.000001432 -0.000002632 37 1 0.000000107 0.000000586 -0.000003877 38 1 -0.000000442 0.000001377 0.000001685 39 1 -0.000000671 0.000002803 0.000000647 40 1 0.000000334 -0.000001338 -0.000000224 41 1 -0.000000597 0.000003348 0.000000870 42 1 0.000000459 -0.000002885 0.000003546 43 1 0.000000640 -0.000003569 -0.000002104 44 1 -0.000000522 0.000001274 0.000005930 45 1 0.000000556 -0.000002404 -0.000002084 46 1 -0.000000363 0.000001702 -0.000000729 47 1 0.000000210 -0.000001213 -0.000001780 48 1 -0.000000521 0.000002880 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000124 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 3.37D-11 DEPred=-7.32D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.13984734D-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: 0.59733 0.40267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66205 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 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-3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.027661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742073 2.564969 2 9 0 -3.544098 -1.096310 1.742068 3 9 0 -7.012060 -1.095466 -1.396310 4 8 0 -0.865230 0.259265 -1.277705 5 7 0 -2.115875 2.041384 0.698007 6 7 0 1.541443 -1.027591 0.241460 7 7 0 -1.825203 2.732967 -0.428556 8 7 0 -3.466582 3.760629 0.715332 9 7 0 8.631462 0.989068 -1.646320 10 6 0 -1.554564 -0.222010 -0.147390 11 6 0 -0.891108 -1.573623 0.259098 12 6 0 -1.418869 0.803654 1.001176 13 6 0 -3.034123 -0.459188 -0.479890 14 6 0 -0.807395 -2.533724 -0.931429 15 6 0 0.474804 -1.398861 0.874068 16 6 0 -3.958747 -0.882449 0.470408 17 6 0 -3.520395 -0.262421 -1.771218 18 6 0 2.647329 -0.984034 1.066492 19 6 0 -5.295154 -1.103964 0.198064 20 6 0 -4.854912 -0.471516 -2.097409 21 6 0 -3.096841 2.668746 1.361313 22 6 0 2.403785 -1.338300 2.362196 23 6 0 -5.719125 -0.888647 -1.101630 24 6 0 3.943464 -0.568810 0.499213 25 6 0 -2.662896 3.751177 -0.373877 26 6 0 5.124096 -0.627939 1.248145 27 6 0 4.002214 -0.102751 -0.818185 28 6 0 6.330494 -0.227901 0.702071 29 6 0 5.204157 0.298926 -1.375135 30 6 0 6.375556 0.238893 -0.615461 31 6 0 7.623707 0.653823 -1.186142 32 1 0 -1.536248 -2.013688 1.023198 33 1 0 -0.361597 1.030409 1.145505 34 1 0 -1.833014 0.414644 1.929557 35 1 0 -0.149578 -2.126546 -1.698736 36 1 0 -1.795149 -2.698594 -1.365862 37 1 0 -0.410389 -3.497915 -0.606845 38 1 0 -1.056852 1.213261 -1.356942 39 1 0 -2.821387 0.056160 -2.533925 40 1 0 -5.975931 -1.431727 0.973050 41 1 0 -5.224414 -0.316803 -3.103701 42 1 0 -3.499224 2.303510 2.295312 43 1 0 3.089961 -1.379077 3.194278 44 1 0 -2.689070 4.508821 -1.144045 45 1 0 5.108163 -0.995919 2.267396 46 1 0 3.089250 -0.058929 -1.398324 47 1 0 7.239668 -0.278099 1.289768 48 1 0 5.240063 0.660358 -2.396325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099210 3.602084 6.180503 2.939983 0.000000 6 N 2.557090 5.302761 8.709152 3.123449 4.796147 7 N 5.967295 4.725418 6.518967 2.786002 1.353485 8 N 7.173819 4.964882 6.372684 4.795704 2.186438 9 N 9.345741 12.809147 15.783776 9.531823 11.050271 10 C 3.869023 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358858 2.392052 3.842002 12 C 3.690738 2.945400 6.374825 2.407525 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912642 14 C 3.907787 4.086966 6.386124 2.814967 5.029791 15 C 1.746877 4.122685 7.829420 3.029059 4.310210 16 C 5.222999 1.354544 3.585071 3.732192 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229187 9.969033 4.402172 5.654825 19 C 6.521447 2.334567 2.343047 4.864207 4.500108 20 C 7.398976 4.104898 2.352475 4.138058 4.650951 21 C 5.973860 3.810598 6.091200 4.213087 1.340094 22 C 1.716314 5.985017 10.141178 5.146606 5.883802 23 C 7.483057 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608319 11.130763 5.192945 6.600623 25 C 7.102598 5.362077 6.591703 4.030132 2.090827 26 C 4.703768 8.694879 12.429723 6.560417 7.735963 27 C 4.972217 8.030497 11.074022 4.902471 6.657866 28 C 6.076777 9.967111 13.534387 7.478990 8.745903 29 C 6.288667 9.391252 12.295558 6.070299 7.804932 30 C 6.760814 10.283007 13.476591 7.271036 8.779441 31 C 8.190624 11.677210 14.741433 8.498594 10.016726 32 H 2.769237 2.321598 6.056540 3.303139 4.109176 33 H 3.306473 3.873904 7.430264 2.592345 2.073600 34 H 3.422992 2.290403 6.337534 3.353696 2.059856 35 H 4.374090 4.941991 6.946096 2.526166 5.194453 36 H 4.778496 3.909650 5.457757 3.101846 5.179751 37 H 3.805952 4.594043 7.069447 3.843609 5.940973 38 H 5.231913 4.596126 6.387196 0.976271 2.455633 39 H 6.478654 4.487161 4.492455 2.333644 3.858011 40 H 6.916785 2.572489 2.607778 5.834776 5.199825 41 H 8.356738 5.187733 2.591753 4.761155 5.447664 42 H 5.871837 3.444832 6.125449 4.887056 2.129260 43 H 2.452045 6.797029 11.099765 6.190826 6.710563 44 H 8.040148 6.362249 7.082366 4.626336 3.132084 45 H 4.433533 8.668776 12.662246 7.058658 7.992179 46 H 4.901231 7.412120 10.154353 3.969094 5.991598 47 H 6.775763 10.824216 14.525663 8.518806 9.656934 48 H 7.110881 9.867809 12.417627 6.219870 8.098886 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670800 12.634145 0.000000 10 C 3.222642 2.980635 4.501279 10.366707 0.000000 11 C 2.493144 4.460058 5.940998 10.043772 1.559572 12 C 3.562875 2.435465 3.608121 10.394843 1.545835 13 C 4.666823 3.413792 4.407089 11.812869 1.534896 14 C 3.026739 5.387657 7.028654 10.100156 2.552841 15 C 1.294509 4.904984 6.494618 8.864854 2.558650 16 C 5.506866 4.293178 4.675509 12.903351 2.568648 17 C 5.500779 3.694424 4.729773 12.216769 2.550087 18 C 1.380419 6.004565 7.746938 6.860199 4.439605 19 C 6.837161 5.211069 5.222595 14.203280 3.858652 20 C 6.833220 4.715180 5.267829 13.572733 3.841501 21 C 6.035781 2.196547 1.321441 12.223758 3.607114 22 C 2.310345 6.499835 7.948109 7.763299 4.817951 23 C 7.385056 5.360200 5.476410 14.483158 4.324182 24 C 2.458987 6.711185 8.584843 5.385873 5.546771 25 C 6.394664 1.319648 1.353653 11.696618 4.131091 26 C 3.742798 7.899353 9.661427 4.826413 6.834968 27 C 2.834355 6.492450 8.547532 4.827816 5.598390 28 C 4.877158 8.749883 10.577866 3.505768 7.930684 29 C 4.217642 7.498832 9.567401 3.506602 6.889052 30 C 5.070201 8.573668 10.537614 2.591244 7.957281 31 C 6.469863 9.704570 11.673147 1.157465 9.278294 32 H 3.325008 4.972103 6.096204 10.932757 2.140262 33 H 2.945203 2.741991 4.156932 9.416534 2.159467 34 H 4.039391 3.306868 3.916439 11.073487 2.190108 35 H 2.798503 5.294897 7.175588 9.317536 2.829825 36 H 4.063076 5.511923 6.989036 11.063079 2.770564 37 H 3.260640 6.391977 7.985920 10.147344 3.500255 38 H 3.785161 1.939528 4.073107 9.695227 1.941838 39 H 5.283140 3.548275 4.969612 11.525013 2.716205 40 H 7.563694 6.044643 5.772677 15.036531 4.718823 41 H 7.581039 5.292649 5.856658 13.993375 4.713445 42 H 6.381447 3.225870 2.149557 12.822549 4.015813 43 H 3.352698 7.361567 8.691950 7.729666 5.837565 44 H 7.104134 2.100440 2.149791 11.865723 4.966003 45 H 4.102062 8.321317 9.927734 5.627698 7.128959 46 H 2.454161 5.734717 7.876262 5.645876 4.812114 47 H 5.842127 9.705207 11.457098 3.487610 8.911065 48 H 4.846325 7.621404 9.751910 3.488860 7.211326 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823987 4.481741 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676960 4.442303 5.911485 4.281161 2.220129 19 C 4.429438 4.394267 2.446961 4.843547 5.816903 20 C 4.741257 4.799342 2.435528 4.689841 6.172158 21 C 4.906917 2.534533 3.630142 6.128941 5.435024 22 C 3.915957 4.588358 6.198478 4.752755 2.437039 23 C 5.062660 5.077192 2.789307 5.182696 6.521385 24 C 4.943722 5.557899 7.046799 5.336504 3.586237 25 C 5.647423 3.482279 4.228028 6.576757 6.158362 26 C 6.168890 6.702301 8.340930 6.600389 4.727596 27 C 5.221935 5.789628 7.053476 5.390249 4.121437 28 C 7.359262 7.823439 9.441746 7.676887 5.974097 29 C 6.582509 7.054508 8.321386 6.660296 5.505286 30 C 7.540190 7.980322 9.436512 7.705973 6.302365 31 C 8.919210 9.304568 10.739037 9.017139 7.717822 32 H 1.092570 2.819872 2.630470 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830491 4.234385 3.119116 35 H 2.165341 4.181709 3.547712 1.089622 2.745669 36 H 2.173326 4.243843 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717112 38 H 3.225799 2.420652 2.734210 3.779310 3.761191 39 H 3.766052 3.875919 2.128356 3.651254 4.959474 40 H 5.136661 5.075877 3.422149 5.617402 6.451578 41 H 5.627216 5.708556 3.420823 5.398478 7.033817 42 H 5.097117 2.872670 3.943421 6.407545 5.614302 43 H 4.949954 5.468415 7.200702 5.791723 3.496114 44 H 6.495968 4.465831 5.024070 7.292691 6.998827 45 H 6.352815 6.887955 8.610022 6.898634 4.855074 46 H 4.569967 5.179265 6.204790 4.639660 3.714097 47 H 8.297601 8.730621 10.426661 8.647357 6.869665 48 H 7.045083 7.476959 8.566694 6.994271 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827455 0.000000 19 C 1.381746 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761326 4.310903 6.813605 4.518746 4.991474 22 C 6.653456 7.303324 1.365162 8.000752 8.563182 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908485 7.807555 1.474511 9.259003 9.174058 25 C 4.884929 4.335532 7.259158 5.552323 5.060300 26 C 9.119632 9.163917 2.508819 10.482845 10.526054 27 C 8.102179 7.584419 2.482817 9.406181 8.956623 28 C 10.312642 10.156691 3.777598 11.669499 11.532986 29 C 9.421279 8.751560 3.760971 10.708809 10.114353 30 C 10.451523 9.975818 4.268980 11.775846 11.350078 31 C 11.800742 11.197001 5.702742 13.111171 12.562354 32 H 2.730161 3.848706 4.308639 3.954468 4.809368 33 H 4.129681 4.489620 3.621858 5.458312 5.741268 34 H 2.886227 4.123276 4.772280 4.158202 5.112104 35 H 4.556613 3.852612 4.095670 5.578572 5.003822 36 H 3.369188 3.012595 5.347118 4.151957 3.854503 37 H 4.537839 4.636413 4.297592 5.499073 5.579844 38 H 4.018980 2.901432 4.941871 5.074522 4.220430 39 H 3.346728 1.082510 6.629620 3.863828 2.145743 40 H 2.150206 3.863669 8.635379 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700239 4.808442 7.077998 4.385737 5.369792 43 H 7.573004 8.342654 2.208949 8.908599 9.588881 44 H 5.769256 4.883563 7.970889 6.332162 5.513939 45 H 9.243966 9.555127 2.738251 10.607677 10.889876 46 H 7.337888 6.623282 2.669538 8.598766 7.985529 47 H 11.244603 11.186994 4.651642 12.609347 12.561420 48 H 9.757895 8.831076 4.627893 10.992473 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878595 0.000000 23 C 5.059398 8.842056 0.000000 24 C 7.796850 2.536421 9.799521 0.000000 25 C 2.090657 7.685059 5.603404 7.941572 0.000000 26 C 8.858033 3.024205 11.097966 1.399388 9.079915 27 C 7.926411 3.767809 9.757172 1.398642 7.711930 28 C 9.884321 4.405457 12.201772 2.419770 9.893017 29 C 9.055980 4.948762 10.991052 2.419813 8.649340 30 C 9.976880 5.208545 12.156851 2.794629 9.699903 31 C 11.201767 6.618674 13.431959 4.228409 10.773466 32 H 4.947217 4.215794 4.824632 5.691174 6.037782 33 H 3.195666 3.839070 6.118456 4.637752 3.873897 34 H 2.645965 4.605481 5.097894 6.031647 4.138473 35 H 6.406643 4.861293 5.736617 4.900052 6.528372 36 H 6.159563 5.777531 4.329355 6.398918 6.583051 37 H 7.008450 4.625875 5.935972 5.362747 7.594563 38 H 3.697148 5.684933 5.120546 5.623544 3.160192 39 H 4.698336 7.295132 3.367642 7.440008 4.282999 40 H 5.025314 8.494592 2.159903 9.968126 6.297055 41 H 5.777233 9.439751 2.140102 9.853653 5.528271 42 H 1.080585 6.936337 5.163046 8.177396 3.149564 43 H 7.617162 1.079287 9.813019 2.940813 8.493915 44 H 3.135119 8.509978 6.189967 8.513115 1.080679 45 H 9.031769 2.727613 11.339842 2.159958 9.481593 46 H 7.302296 4.030902 8.852341 2.142500 6.975212 47 H 10.748602 5.065560 13.191735 3.402125 10.819591 48 H 9.362555 5.889196 11.143583 3.402376 8.723544 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731796 4.917619 6.823786 6.153561 7.008333 34 H 7.067721 6.470524 8.280245 7.775356 8.595850 35 H 6.224272 4.701967 7.166594 5.886435 7.024682 36 H 7.680924 6.375560 8.741095 7.614164 8.715064 37 H 6.504481 5.571613 7.605640 6.821246 7.746796 38 H 6.955617 5.255121 7.803164 6.327446 7.532588 39 H 8.826253 7.037795 9.711297 8.112404 9.396684 40 H 11.132490 10.224386 12.368133 11.554371 12.564774 41 H 11.230629 9.507895 12.165841 10.588775 11.876844 42 H 9.167966 8.470864 10.274717 9.656055 10.499835 43 H 2.913649 4.308257 4.247041 5.307076 5.284607 44 H 9.651655 8.133023 10.353609 8.948724 10.033899 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327273 3.265163 0.000000 34 H 9.959636 2.608899 1.777350 0.000000 35 H 8.271467 3.056879 4.254529 4.738788 0.000000 36 H 9.999292 2.498746 4.718845 4.533594 1.773682 37 H 9.061965 2.475384 4.855803 4.874968 1.772259 38 H 8.700244 4.038326 2.603661 3.470056 3.477682 39 H 10.548635 4.311493 4.531879 4.585636 3.549691 40 H 13.927016 4.477943 6.132911 4.635488 6.447293 41 H 13.026640 5.789066 6.596796 6.113125 5.568038 42 H 11.771218 4.910168 3.575968 2.545161 6.840902 43 H 6.623867 5.149575 4.681490 5.390050 5.915650 44 H 11.009821 6.969150 4.770589 5.190582 7.126344 45 H 4.580014 6.836086 5.939943 7.091105 6.682243 46 H 4.595034 5.574951 4.423355 5.960516 3.854257 47 H 2.673218 8.949862 7.714418 9.121556 8.182229 48 H 2.673265 8.047486 6.637777 8.294700 6.107512 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163258 4.707228 2.416145 0.000000 40 H 4.955239 6.143326 6.051624 4.946092 0.000000 41 H 4.522485 6.287177 4.770831 2.497655 4.292754 42 H 6.428772 7.184702 4.526896 5.369504 4.672734 43 H 6.811777 5.584842 6.680560 8.355612 9.334185 44 H 7.266025 8.341989 3.683772 4.666419 7.111656 45 H 7.984697 6.706390 7.484899 9.329380 11.167918 46 H 5.552138 4.969964 4.337089 6.019840 9.470242 47 H 9.723121 8.513973 8.835241 10.768342 13.269635 48 H 7.863753 7.240240 6.406025 8.085231 11.896555 41 42 43 44 45 41 H 0.000000 42 H 6.244331 0.000000 43 H 10.484360 7.601772 0.000000 44 H 5.792656 4.165204 9.321244 0.000000 45 H 11.664992 9.218141 2.253678 10.135923 0.000000 46 H 8.490690 7.914042 4.778576 7.370073 4.288527 47 H 13.215801 11.090520 4.696741 11.287953 2.452414 48 H 10.533779 10.054180 6.327486 8.902248 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992083882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2894 1266. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000722 -0.000002912 -0.000001840 2 9 0.000000422 -0.000002183 -0.000000347 3 9 -0.000000377 0.000001297 0.000000309 4 8 -0.000000263 0.000001436 0.000000639 5 7 0.000000225 -0.000000842 0.000002770 6 7 0.000000064 -0.000000204 -0.000001438 7 7 -0.000000396 0.000000381 0.000003821 8 7 -0.000000047 -0.000000901 0.000005181 9 7 -0.000000468 0.000002166 -0.000000568 10 6 -0.000000178 0.000000007 0.000000190 11 6 0.000000048 -0.000000320 -0.000001622 12 6 0.000000199 -0.000001316 0.000001373 13 6 -0.000000127 0.000000351 0.000000435 14 6 -0.000000152 0.000001107 -0.000002501 15 6 0.000000234 -0.000001032 -0.000001791 16 6 0.000000343 -0.000000588 -0.000000383 17 6 -0.000000264 0.000001840 0.000000688 18 6 0.000000532 -0.000001115 -0.000001367 19 6 -0.000000026 -0.000000465 -0.000000094 20 6 -0.000000354 0.000002231 0.000000508 21 6 0.000000163 -0.000001677 0.000003775 22 6 0.000000464 -0.000002650 -0.000002202 23 6 -0.000000133 0.000000976 0.000000586 24 6 0.000000045 -0.000000476 -0.000001415 25 6 -0.000000080 0.000000270 0.000004827 26 6 0.000000110 -0.000001258 -0.000001786 27 6 -0.000000174 0.000000975 -0.000000657 28 6 0.000000194 -0.000000592 -0.000001517 29 6 -0.000000458 0.000001779 -0.000000842 30 6 -0.000000184 0.000000857 -0.000000788 31 6 0.000000028 0.000001728 -0.000001015 32 1 0.000000287 -0.000001274 -0.000001870 33 1 0.000000226 -0.000001355 0.000001350 34 1 0.000000433 -0.000002254 0.000000981 35 1 -0.000000262 0.000001894 -0.000002336 36 1 -0.000000202 0.000001461 -0.000002607 37 1 0.000000043 0.000000628 -0.000003833 38 1 -0.000000379 0.000001459 0.000001695 39 1 -0.000000602 0.000002777 0.000000722 40 1 0.000000284 -0.000001353 -0.000000235 41 1 -0.000000645 0.000003334 0.000000856 42 1 0.000000439 -0.000002821 0.000003498 43 1 0.000000684 -0.000003566 -0.000002149 44 1 -0.000000450 0.000001200 0.000005878 45 1 0.000000554 -0.000002433 -0.000002155 46 1 -0.000000301 0.000001729 -0.000000660 47 1 0.000000298 -0.000001242 -0.000001795 48 1 -0.000000515 0.000002947 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001594 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 0.000000054 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.14D-11 DEPred=-3.03D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.88215568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 -0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 -0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07458 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 -0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 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D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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=-3.938973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742073 2.564971 2 9 0 -3.544096 -1.096303 1.742071 3 9 0 -7.012062 -1.095468 -1.396304 4 8 0 -0.865230 0.259260 -1.277708 5 7 0 -2.115874 2.041386 0.698000 6 7 0 1.541443 -1.027590 0.241462 7 7 0 -1.825201 2.732966 -0.428564 8 7 0 -3.466583 3.760628 0.715319 9 7 0 8.631461 0.989075 -1.646316 10 6 0 -1.554563 -0.222011 -0.147391 11 6 0 -0.891108 -1.573623 0.259100 12 6 0 -1.418867 0.803656 1.001172 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807395 -2.533727 -0.931424 15 6 0 0.474804 -1.398860 0.874071 16 6 0 -3.958746 -0.882446 0.470411 17 6 0 -3.520396 -0.262426 -1.771218 18 6 0 2.647329 -0.984034 1.066493 19 6 0 -5.295153 -1.103961 0.198069 20 6 0 -4.854914 -0.471521 -2.097407 21 6 0 -3.096841 2.668747 1.361303 22 6 0 2.403786 -1.338300 2.362198 23 6 0 -5.719126 -0.888649 -1.101626 24 6 0 3.943463 -0.568810 0.499214 25 6 0 -2.662895 3.751175 -0.373889 26 6 0 5.124100 -0.627966 1.248137 27 6 0 4.002209 -0.102724 -0.818175 28 6 0 6.330498 -0.227925 0.702064 29 6 0 5.204152 0.298956 -1.375124 30 6 0 6.375555 0.238896 -0.615458 31 6 0 7.623706 0.653828 -1.186138 32 1 0 -1.536248 -2.013685 1.023201 33 1 0 -0.361595 1.030412 1.145499 34 1 0 -1.833012 0.414649 1.929554 35 1 0 -0.149578 -2.126551 -1.698732 36 1 0 -1.795149 -2.698598 -1.365857 37 1 0 -0.410390 -3.497918 -0.606838 38 1 0 -1.056851 1.213256 -1.356947 39 1 0 -2.821388 0.056151 -2.533926 40 1 0 -5.975930 -1.431721 0.973057 41 1 0 -5.224416 -0.316812 -3.103699 42 1 0 -3.499225 2.303513 2.295303 43 1 0 3.089962 -1.379075 3.194280 44 1 0 -2.689069 4.508817 -1.144059 45 1 0 5.108171 -0.995969 2.267380 46 1 0 3.089242 -0.058881 -1.398306 47 1 0 7.239676 -0.278145 1.289754 48 1 0 5.240054 0.660410 -2.396306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417734 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099213 3.602083 6.180503 2.939983 0.000000 6 N 2.557090 5.302760 8.709152 3.123450 4.796145 7 N 5.967298 4.725417 6.518968 2.786002 1.353485 8 N 7.173823 4.964878 6.372679 4.795703 2.186438 9 N 9.345741 12.809144 15.783777 9.531822 11.050266 10 C 3.869024 2.879705 5.666304 1.408694 2.480468 11 C 2.834101 3.076586 6.358857 2.392052 3.842001 12 C 3.690741 2.945400 6.374824 2.407525 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912642 14 C 3.907785 4.086967 6.386125 2.814966 5.029791 15 C 1.746877 4.122685 7.829419 3.029060 4.310209 16 C 5.222999 1.354544 3.585071 3.732192 3.463635 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229186 9.969033 4.402173 5.654825 19 C 6.521446 2.334567 2.343047 4.864207 4.500106 20 C 7.398976 4.104898 2.352476 4.138058 4.650951 21 C 5.973864 3.810594 6.091195 4.213086 1.340094 22 C 1.716314 5.985016 10.141177 5.146608 5.883804 23 C 7.483056 3.586152 1.342122 4.990892 4.980681 24 C 3.981809 7.608318 11.130763 5.192946 6.600621 25 C 7.102602 5.362075 6.591701 4.030131 2.090827 26 C 4.703767 8.694880 12.429724 6.560422 7.735975 27 C 4.972216 8.030491 11.074021 4.902466 6.657847 28 C 6.076776 9.967111 13.534389 7.478994 8.745912 29 C 6.288666 9.391246 12.295558 6.070294 7.804914 30 C 6.760814 10.283005 13.476592 7.271036 8.779436 31 C 8.190624 11.677208 14.741435 8.498594 10.016721 32 H 2.769237 2.321598 6.056539 3.303139 4.109176 33 H 3.306478 3.873904 7.430264 2.592345 2.073600 34 H 3.422994 2.290402 6.337535 3.353696 2.059856 35 H 4.374089 4.941992 6.946098 2.526166 5.194453 36 H 4.778495 3.909652 5.457759 3.101845 5.179750 37 H 3.805950 4.594044 7.069447 3.843609 5.940973 38 H 5.231915 4.596125 6.387197 0.976271 2.455633 39 H 6.478655 4.487160 4.492455 2.333644 3.858011 40 H 6.916784 2.572489 2.607778 5.834776 5.199823 41 H 8.356739 5.187733 2.591753 4.761156 5.447664 42 H 5.871841 3.444827 6.125443 4.887055 2.129260 43 H 2.452045 6.797029 11.099764 6.190829 6.710565 44 H 8.040152 6.362247 7.082365 4.626336 3.132084 45 H 4.433533 8.668780 12.662247 7.058666 7.992202 46 H 4.901230 7.412111 10.154351 3.969081 5.991565 47 H 6.775762 10.824219 14.525665 8.518812 9.656951 48 H 7.110881 9.867801 12.417626 6.219861 8.098857 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670794 12.634140 0.000000 10 C 3.222642 2.980636 4.501278 10.366706 0.000000 11 C 2.493144 4.460059 5.940997 10.043772 1.559572 12 C 3.562872 2.435465 3.608120 10.394838 1.545835 13 C 4.666822 3.413793 4.407086 11.812868 1.534896 14 C 3.026740 5.387657 7.028652 10.100159 2.552842 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506866 4.293178 4.675504 12.903350 2.568648 17 C 5.500779 3.694425 4.729770 12.216770 2.550087 18 C 1.380419 6.004565 7.746939 6.860199 4.439605 19 C 6.837161 5.211070 5.222590 14.203279 3.858652 20 C 6.833221 4.715182 5.267825 13.572734 3.841501 21 C 6.035780 2.196547 1.321441 12.223753 3.607113 22 C 2.310345 6.499837 7.948113 7.763298 4.817952 23 C 7.385056 5.360202 5.476405 14.483158 4.324182 24 C 2.458987 6.711183 8.584842 5.385873 5.546771 25 C 6.394663 1.319648 1.353653 11.696613 4.131090 26 C 3.742796 7.899365 9.661443 4.826413 6.834972 27 C 2.834357 6.492429 8.547511 4.827817 5.598384 28 C 4.877157 8.749892 10.577879 3.505768 7.930687 29 C 4.217643 7.498812 9.567381 3.506602 6.889047 30 C 5.070201 8.573664 10.537611 2.591245 7.957280 31 C 6.469863 9.704564 11.673142 1.157465 9.278293 32 H 3.325009 4.972104 6.096202 10.932758 2.140262 33 H 2.945201 2.741990 4.156932 9.416528 2.159468 34 H 4.039388 3.306868 3.916439 11.073482 2.190108 35 H 2.798503 5.294898 7.175586 9.317538 2.829826 36 H 4.063076 5.511924 6.989033 11.063082 2.770564 37 H 3.260642 6.391978 7.985919 10.147349 3.500255 38 H 3.785160 1.939529 4.073107 9.695224 1.941838 39 H 5.283141 3.548278 4.969609 11.525014 2.716205 40 H 7.563693 6.044643 5.772672 15.036530 4.718823 41 H 7.581039 5.292651 5.856654 13.993378 4.713445 42 H 6.381446 3.225870 2.149557 12.822545 4.015811 43 H 3.352698 7.361569 8.691955 7.729665 5.837566 44 H 7.104133 2.100440 2.149791 11.865717 4.966002 45 H 4.102059 8.321341 9.927764 5.627699 7.128966 46 H 2.454164 5.734680 7.876224 5.645876 4.812102 47 H 5.842126 9.705225 11.457121 3.487610 8.911070 48 H 4.846327 7.621372 9.751876 3.488860 7.211318 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488327 0.000000 16 C 3.151632 3.094452 1.391814 3.823988 4.481740 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676960 4.442303 5.911485 4.281161 2.220129 19 C 4.429438 4.394266 2.446961 4.843548 5.816903 20 C 4.741256 4.799343 2.435528 4.689842 6.172158 21 C 4.906915 2.534533 3.630139 6.128940 5.435023 22 C 3.915957 4.588359 6.198479 4.752754 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521385 24 C 4.943722 5.557897 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158362 26 C 6.168889 6.702309 8.340933 6.600382 4.727595 27 C 5.221937 5.789613 7.053472 5.390259 4.121438 28 C 7.359261 7.823445 9.441749 7.676882 5.974096 29 C 6.582510 7.054494 8.321382 6.660305 5.505287 30 C 7.540191 7.980317 9.436511 7.705975 6.302365 31 C 8.919210 9.304563 10.739037 9.017142 7.717823 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583525 34 H 2.762395 1.088455 2.830491 4.234384 3.119115 35 H 2.165341 4.181709 3.547713 1.089622 2.745669 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420651 2.734211 3.779310 3.761191 39 H 3.766051 3.875919 2.128355 3.651253 4.959474 40 H 5.136661 5.075877 3.422148 5.617403 6.451577 41 H 5.627215 5.708557 3.420823 5.398478 7.033818 42 H 5.097115 2.872670 3.943417 6.407543 5.614301 43 H 4.949954 5.468416 7.200703 5.791722 3.496114 44 H 6.495968 4.465831 5.024069 7.292691 6.998828 45 H 6.352812 6.887972 8.610027 6.898620 4.855071 46 H 4.569970 5.179239 6.204783 4.639679 3.714098 47 H 8.297599 8.730632 10.426665 8.647348 6.869664 48 H 7.045086 7.476938 8.566688 6.994285 6.135435 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827456 0.000000 19 C 1.381746 2.781372 7.990718 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761322 4.310900 6.813605 4.518741 4.991471 22 C 6.653456 7.303325 1.365162 8.000752 8.563183 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908484 7.807556 1.474511 9.259002 9.174058 25 C 4.884927 4.335531 7.259159 5.552321 5.060299 26 C 9.119633 9.163920 2.508819 10.482846 10.526056 27 C 8.102174 7.584417 2.482817 9.406178 8.956622 28 C 10.312643 10.156694 3.777597 11.669500 11.532988 29 C 9.421274 8.751559 3.760970 10.708806 10.114353 30 C 10.451522 9.975818 4.268980 11.775845 11.350079 31 C 11.800741 11.197002 5.702742 13.111170 12.562355 32 H 2.730161 3.848705 4.308639 3.954467 4.809367 33 H 4.129681 4.489620 3.621858 5.458312 5.741268 34 H 2.886227 4.123276 4.772278 4.158202 5.112104 35 H 4.556615 3.852613 4.095669 5.578574 5.003823 36 H 3.369190 3.012595 5.347118 4.151959 3.854503 37 H 4.537840 4.636413 4.297592 5.499074 5.579844 38 H 4.018980 2.901433 4.941872 5.074522 4.220431 39 H 3.346728 1.082510 6.629621 3.863828 2.145743 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395038 1.083093 42 H 3.700233 4.808438 7.077999 4.385730 5.369786 43 H 7.573004 8.342655 2.208949 8.908598 9.588882 44 H 5.769255 4.883563 7.970890 6.332160 5.513939 45 H 9.243969 9.555130 2.738250 10.607679 10.889879 46 H 7.337881 6.623277 2.669538 8.598761 7.985526 47 H 11.244606 11.186999 4.651642 12.609349 12.561423 48 H 9.757889 8.831073 4.627893 10.992469 10.162627 21 22 23 24 25 21 C 0.000000 22 C 6.878598 0.000000 23 C 5.059393 8.842055 0.000000 24 C 7.796850 2.536421 9.799521 0.000000 25 C 2.090657 7.685062 5.603402 7.941571 0.000000 26 C 8.858047 3.024205 11.097967 1.399388 9.079930 27 C 7.926392 3.767808 9.757170 1.398642 7.711909 28 C 9.884333 4.405456 12.201774 2.419770 9.893030 29 C 9.055961 4.948760 10.991051 2.419813 8.649319 30 C 9.976876 5.208544 12.156851 2.794629 9.699899 31 C 11.201763 6.618673 13.431959 4.228409 10.773461 32 H 4.947215 4.215794 4.824631 5.691174 6.037782 33 H 3.195667 3.839073 6.118455 4.637750 3.873897 34 H 2.645965 4.605482 5.097894 6.031644 4.138473 35 H 6.406642 4.861291 5.736619 4.900052 6.528372 36 H 6.159561 5.777530 4.329356 6.398919 6.583050 37 H 7.008449 4.625873 5.935973 5.362748 7.594563 38 H 3.697147 5.684935 5.120547 5.623543 3.160192 39 H 4.698334 7.295133 3.367642 7.440009 4.282999 40 H 5.025309 8.494591 2.159903 9.968125 6.297053 41 H 5.777229 9.439752 2.140102 9.853654 5.528270 42 H 1.080585 6.936340 5.163040 8.177395 3.149564 43 H 7.617165 1.079287 9.813019 2.940812 8.493919 44 H 3.135119 8.509981 6.189966 8.513115 1.080679 45 H 9.031796 2.727614 11.339844 2.159958 9.481621 46 H 7.302262 4.030900 8.852337 2.142500 6.975173 47 H 10.748622 5.065560 13.191738 3.402125 10.819613 48 H 9.362524 5.889195 11.143581 3.402376 8.723509 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806691 6.141412 8.073274 7.518860 8.387846 33 H 5.731806 4.917601 6.823793 6.153544 7.008328 34 H 7.067728 6.470509 8.280249 7.775342 8.595845 35 H 6.224265 4.701978 7.166588 5.886445 7.024684 36 H 7.680917 6.375569 8.741090 7.614173 8.715066 37 H 6.504470 5.571628 7.605633 6.821260 7.746800 38 H 6.955625 5.255109 7.803170 6.327435 7.532586 39 H 8.826256 7.037793 9.711300 8.112403 9.396685 40 H 11.132491 10.224383 12.368134 11.554368 12.564773 41 H 11.230631 9.507895 12.165844 10.588776 11.876846 42 H 9.167980 8.470846 10.274729 9.656037 10.499831 43 H 2.913650 4.308255 4.247041 5.307074 5.284606 44 H 9.651671 8.133002 10.353622 8.948702 10.033895 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386468 1.082583 3.865990 2.145094 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327267 3.265163 0.000000 34 H 9.959631 2.608899 1.777350 0.000000 35 H 8.271469 3.056879 4.254528 4.738787 0.000000 36 H 9.999294 2.498746 4.718845 4.533594 1.773682 37 H 9.061969 2.475384 4.855804 4.874968 1.772259 38 H 8.700242 4.038326 2.603661 3.470056 3.477682 39 H 10.548637 4.311492 4.531880 4.585637 3.549691 40 H 13.927014 4.477943 6.132910 4.635487 6.447295 41 H 13.026642 5.789064 6.596796 6.113125 5.568040 42 H 11.771214 4.910166 3.575970 2.545161 6.840900 43 H 6.623865 5.149576 4.681493 5.390051 5.915649 44 H 11.009816 6.969150 4.770588 5.190582 7.126344 45 H 4.580015 6.836083 5.939964 7.091120 6.682229 46 H 4.595034 5.574954 4.423322 5.960492 3.854279 47 H 2.673218 8.949860 7.714431 9.121566 8.182220 48 H 2.673265 8.047489 6.637752 8.294680 6.107528 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814118 0.000000 39 H 3.163257 4.707227 2.416146 0.000000 40 H 4.955242 6.143327 6.051625 4.946092 0.000000 41 H 4.522485 6.287177 4.770833 2.497656 4.292754 42 H 6.428770 7.184700 4.526895 5.369501 4.672727 43 H 6.811776 5.584841 6.680562 8.355613 9.334184 44 H 7.266024 8.341989 3.683772 4.666419 7.111654 45 H 7.984684 6.706369 7.484912 9.329384 11.167920 46 H 5.552155 4.969992 4.337064 6.019835 9.470237 47 H 9.723113 8.513959 8.835251 10.768347 13.269637 48 H 7.863767 7.240262 6.406006 8.085228 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244326 0.000000 43 H 10.484360 7.601776 0.000000 44 H 5.792656 4.165204 9.321247 0.000000 45 H 11.664994 9.218168 2.253682 10.135952 0.000000 46 H 8.490688 7.914010 4.778573 7.370033 4.288527 47 H 13.215805 11.090540 4.696743 11.287977 2.452414 48 H 10.533778 10.054152 6.327483 8.902211 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993477224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3289 2895. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000698 -0.000002945 -0.000001874 2 9 0.000000457 -0.000002201 -0.000000244 3 9 -0.000000281 0.000001315 0.000000329 4 8 -0.000000315 0.000001432 0.000000711 5 7 0.000000212 -0.000000660 0.000002641 6 7 -0.000000272 -0.000000286 -0.000001406 7 7 -0.000000532 0.000000337 0.000003934 8 7 -0.000000166 -0.000000796 0.000005328 9 7 -0.000000330 0.000002208 -0.000000616 10 6 -0.000000081 -0.000000023 0.000000149 11 6 0.000000145 -0.000000306 -0.000001605 12 6 0.000000201 -0.000001318 0.000001382 13 6 0.000000096 0.000000399 0.000000455 14 6 -0.000000130 0.000001155 -0.000002474 15 6 0.000000329 -0.000000947 -0.000001942 16 6 0.000000298 -0.000000611 -0.000000318 17 6 -0.000000361 0.000001854 0.000000535 18 6 0.000000619 -0.000001066 -0.000001477 19 6 -0.000000233 -0.000000477 -0.000000250 20 6 -0.000000392 0.000002210 0.000000553 21 6 0.000000212 -0.000001787 0.000003770 22 6 0.000000421 -0.000002688 -0.000002039 23 6 -0.000000138 0.000000965 0.000000616 24 6 0.000000027 -0.000000472 -0.000001438 25 6 0.000000153 0.000000125 0.000004673 26 6 0.000000181 -0.000001262 -0.000001752 27 6 -0.000000105 0.000001005 -0.000000713 28 6 0.000000289 -0.000000417 -0.000001926 29 6 -0.000000086 0.000001767 -0.000000669 30 6 -0.000000126 0.000000886 -0.000000832 31 6 -0.000000519 0.000001548 -0.000000783 32 1 0.000000255 -0.000001292 -0.000001857 33 1 0.000000213 -0.000001372 0.000001346 34 1 0.000000431 -0.000002255 0.000001004 35 1 -0.000000282 0.000001872 -0.000002321 36 1 -0.000000214 0.000001455 -0.000002618 37 1 0.000000042 0.000000631 -0.000003844 38 1 -0.000000389 0.000001442 0.000001689 39 1 -0.000000597 0.000002789 0.000000716 40 1 0.000000316 -0.000001349 -0.000000236 41 1 -0.000000618 0.000003338 0.000000886 42 1 0.000000439 -0.000002820 0.000003510 43 1 0.000000726 -0.000003567 -0.000002097 44 1 -0.000000475 0.000001247 0.000005870 45 1 0.000000536 -0.000002408 -0.000002088 46 1 -0.000000350 0.000001680 -0.000000687 47 1 0.000000240 -0.000001210 -0.000001767 48 1 -0.000000546 0.000002876 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001594 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 0.000000069 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.68D-11 DEPred=-3.94D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.76027821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -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 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.938867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742077 2.564961 2 9 0 -3.544095 -1.096319 1.742065 3 9 0 -7.012064 -1.095462 -1.396306 4 8 0 -0.865233 0.259268 -1.277707 5 7 0 -2.115874 2.041383 0.698012 6 7 0 1.541443 -1.027592 0.241455 7 7 0 -1.825210 2.732965 -0.428552 8 7 0 -3.466574 3.760632 0.715353 9 7 0 8.631466 0.989063 -1.646315 10 6 0 -1.554565 -0.222010 -0.147393 11 6 0 -0.891108 -1.573625 0.259088 12 6 0 -1.418867 0.803651 1.001176 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807394 -2.533719 -0.931443 15 6 0 0.474804 -1.398864 0.874060 16 6 0 -3.958746 -0.882452 0.470406 17 6 0 -3.520399 -0.262415 -1.771217 18 6 0 2.647328 -0.984034 1.066489 19 6 0 -5.295154 -1.103966 0.198064 20 6 0 -4.854917 -0.471509 -2.097407 21 6 0 -3.096831 2.668747 1.361328 22 6 0 2.403780 -1.338302 2.362193 23 6 0 -5.719128 -0.888645 -1.101627 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662898 3.751179 -0.373864 26 6 0 5.124088 -0.627902 1.248159 27 6 0 4.002223 -0.102789 -0.818198 28 6 0 6.330487 -0.227865 0.702086 29 6 0 5.204167 0.298887 -1.375147 30 6 0 6.375558 0.238890 -0.615459 31 6 0 7.623710 0.653818 -1.186138 32 1 0 -1.536247 -2.013693 1.023186 33 1 0 -0.361594 1.030404 1.145502 34 1 0 -1.833010 0.414640 1.929557 35 1 0 -0.149580 -2.126536 -1.698749 36 1 0 -1.795148 -2.698590 -1.365875 37 1 0 -0.410385 -3.497911 -0.606864 38 1 0 -1.056860 1.213263 -1.356944 39 1 0 -2.821394 0.056169 -2.533925 40 1 0 -5.975928 -1.431733 0.973051 41 1 0 -5.224420 -0.316792 -3.103698 42 1 0 -3.499206 2.303510 2.295331 43 1 0 3.089954 -1.379082 3.194276 44 1 0 -2.689077 4.508824 -1.144031 45 1 0 5.108150 -0.995849 2.267422 46 1 0 3.089264 -0.058994 -1.398348 47 1 0 7.239655 -0.278034 1.289795 48 1 0 5.240078 0.660289 -2.396347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623206 4.258279 6.295465 0.000000 5 N 5.099204 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302759 8.709153 3.123453 4.796146 7 N 5.967292 4.725417 6.518961 2.786000 1.353484 8 N 7.173811 4.964889 6.372696 4.795707 2.186438 9 N 9.345742 12.809146 15.783782 9.531830 11.050274 10 C 3.869019 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690732 2.945402 6.374825 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086966 6.386126 2.814964 5.029791 15 C 1.746878 4.122682 7.829419 3.029060 4.310208 16 C 5.222992 1.354544 3.585071 3.732191 3.463638 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402175 5.654822 19 C 6.521440 2.334567 2.343047 4.864207 4.500110 20 C 7.398972 4.104898 2.352476 4.138057 4.650951 21 C 5.973850 3.810607 6.091212 4.213089 1.340094 22 C 1.716314 5.985009 10.141174 5.146606 5.883795 23 C 7.483051 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608316 11.130765 5.192949 6.600620 25 C 7.102593 5.362080 6.591704 4.030133 2.090827 26 C 4.703768 8.694869 12.429722 6.560415 7.735941 27 C 4.972218 8.030501 11.074028 4.902485 6.657887 28 C 6.076777 9.967103 13.534387 7.478989 8.745885 29 C 6.288668 9.391256 12.295566 6.070311 7.804952 30 C 6.760815 10.283006 13.476596 7.271042 8.779442 31 C 8.190625 11.677209 14.741439 8.498600 10.016728 32 H 2.769236 2.321597 6.056538 3.303139 4.109178 33 H 3.306469 3.873906 7.430265 2.592343 2.073600 34 H 3.422984 2.290406 6.337537 3.353696 2.059856 35 H 4.374094 4.941991 6.946097 2.526163 5.194451 36 H 4.778497 3.909652 5.457761 3.101845 5.179753 37 H 3.805956 4.594045 7.069451 3.843607 5.940973 38 H 5.231914 4.596125 6.387191 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333644 3.858011 40 H 6.916777 2.572489 2.607779 5.834775 5.199827 41 H 8.356735 5.187732 2.591753 4.761154 5.447664 42 H 5.871823 3.444845 6.125469 4.887058 2.129260 43 H 2.452043 6.797020 11.099759 6.190827 6.710555 44 H 8.040145 6.362250 7.082364 4.626337 3.132084 45 H 4.433534 8.668762 12.662243 7.058652 7.992142 46 H 4.901232 7.412131 10.154363 3.969118 5.991641 47 H 6.775763 10.824204 14.525661 8.518802 9.656905 48 H 7.110882 9.867818 12.417638 6.219888 8.098920 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670812 12.634146 0.000000 10 C 3.222644 2.980634 4.501283 10.366711 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562873 2.435466 3.608121 10.394844 1.545835 13 C 4.666823 3.413788 4.407097 11.812873 1.534895 14 C 3.026739 5.387654 7.028658 10.100155 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293174 4.675517 12.903353 2.568647 17 C 5.500781 3.694417 4.729782 12.216777 2.550087 18 C 1.380420 6.004567 7.746931 6.860199 4.439605 19 C 6.837161 5.211065 5.222606 14.203283 3.858652 20 C 6.833222 4.715173 5.267840 13.572741 3.841501 21 C 6.035779 2.196546 1.321441 12.223756 3.607118 22 C 2.310345 6.499834 7.948099 7.763300 4.817948 23 C 7.385057 5.360195 5.476422 14.483163 4.324182 24 C 2.458987 6.711189 8.584838 5.385873 5.546772 25 C 6.394666 1.319648 1.353654 11.696627 4.131092 26 C 3.742799 7.899337 9.661397 4.826412 6.834963 27 C 2.834353 6.492480 8.547556 4.827817 5.598400 28 C 4.877160 8.749872 10.577840 3.505767 7.930681 29 C 4.217640 7.498861 9.567425 3.506602 6.889061 30 C 5.070201 8.573677 10.537613 2.591244 7.957284 31 C 6.469863 9.704580 11.673147 1.157465 9.278297 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945200 2.741994 4.156930 9.416533 2.159467 34 H 4.039388 3.306868 3.916438 11.073485 2.190109 35 H 2.798505 5.294893 7.175590 9.317536 2.829825 36 H 4.063077 5.511921 6.989044 11.063079 2.770565 37 H 3.260637 6.391975 7.985925 10.147338 3.500255 38 H 3.785168 1.939527 4.073109 9.695240 1.941837 39 H 5.283145 3.548270 4.969619 11.525023 2.716206 40 H 7.563692 6.044639 5.772687 15.036533 4.718822 41 H 7.581041 5.292641 5.856668 13.993384 4.713444 42 H 6.381441 3.225870 2.149558 12.822541 4.015816 43 H 3.352698 7.361566 8.691937 7.729669 5.837562 44 H 7.104138 2.100440 2.149791 11.865737 4.966004 45 H 4.102066 8.321287 9.927684 5.627697 7.128950 46 H 2.454157 5.734771 7.876312 5.645876 4.812132 47 H 5.842129 9.705185 11.457057 3.487609 8.911058 48 H 4.846323 7.621450 9.751954 3.488861 7.211340 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823988 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394268 2.446961 4.843549 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534532 3.630150 6.128945 5.435021 22 C 3.915956 4.588351 6.198475 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557895 7.046799 5.336505 3.586237 25 C 5.647424 3.482279 4.228030 6.576757 6.158362 26 C 6.168893 6.702283 8.340926 6.600400 4.727598 27 C 5.221933 5.789643 7.053484 5.390237 4.121436 28 C 7.359263 7.823424 9.441744 7.676896 5.974098 29 C 6.582507 7.054521 8.321394 6.660285 5.505285 30 C 7.540191 7.980321 9.436514 7.705972 6.302365 31 C 8.919210 9.304568 10.739040 9.017138 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181708 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225799 2.420653 2.734206 3.779307 3.761194 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075878 3.422148 5.617403 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943432 6.407551 5.614297 43 H 4.949953 5.468407 7.200698 5.791724 3.496113 44 H 6.495969 4.465832 5.024070 7.292691 6.998829 45 H 6.352820 6.887926 8.610015 6.898655 4.855077 46 H 4.569963 5.179297 6.204805 4.639635 3.714094 47 H 8.297604 8.730598 10.426656 8.647371 6.869666 48 H 7.045081 7.476983 8.566706 6.994252 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761336 4.310912 6.813596 4.518757 4.991485 22 C 6.653450 7.303322 1.365162 8.000747 8.563179 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908483 7.807558 1.474510 9.259002 9.174061 25 C 4.884931 4.335532 7.259157 5.552324 5.060300 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102185 7.584429 2.482817 9.406187 8.956631 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421284 8.751570 3.760971 10.708815 10.114363 30 C 10.451524 9.975823 4.268980 11.775848 11.350084 31 C 11.800744 11.197007 5.702743 13.111173 12.562360 32 H 2.730160 3.848704 4.308639 3.954466 4.809366 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886230 4.123277 4.772274 4.158205 5.112105 35 H 4.556614 3.852612 4.095674 5.578573 5.003822 36 H 3.369191 3.012597 5.347120 4.151960 3.854505 37 H 4.537841 4.636414 4.297592 5.499077 5.579846 38 H 4.018976 2.901426 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700254 4.808455 7.077985 4.385755 5.369807 43 H 7.572997 8.342652 2.208949 8.908592 9.588878 44 H 5.769256 4.883562 7.970891 6.332161 5.513938 45 H 9.243956 9.555124 2.738252 10.607670 10.889874 46 H 7.337900 6.623297 2.669538 8.598777 7.985541 47 H 11.244595 11.186993 4.651642 12.609341 12.561419 48 H 9.757904 8.831089 4.627893 10.992483 10.162641 21 22 23 24 25 21 C 0.000000 22 C 6.878582 0.000000 23 C 5.059409 8.842051 0.000000 24 C 7.796843 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603405 7.941573 0.000000 26 C 8.858002 3.024204 11.097964 1.399388 9.079893 27 C 7.926431 3.767810 9.757179 1.398642 7.711960 28 C 9.884295 4.405457 12.201772 2.419770 9.892999 29 C 9.055998 4.948763 10.991060 2.419813 8.649370 30 C 9.976875 5.208547 12.156855 2.794630 9.699909 31 C 11.201764 6.618675 13.431964 4.228409 10.773473 32 H 4.947222 4.215793 4.824630 5.691174 6.037784 33 H 3.195663 3.839063 6.118456 4.637747 3.873898 34 H 2.645964 4.605472 5.097896 6.031641 4.138473 35 H 6.406645 4.861297 5.736618 4.900056 6.528371 36 H 6.159571 5.777532 4.329358 6.398920 6.583054 37 H 7.008455 4.625877 5.935976 5.362745 7.594564 38 H 3.697149 5.684936 5.120541 5.623552 3.160192 39 H 4.698343 7.295133 3.367642 7.440014 4.282999 40 H 5.025325 8.494584 2.159903 9.968123 6.297057 41 H 5.777242 9.439750 2.140102 9.853657 5.528270 42 H 1.080585 6.936319 5.163064 8.177383 3.149565 43 H 7.617147 1.079287 9.813014 2.940814 8.493910 44 H 3.135119 8.509975 6.189966 8.513120 1.080679 45 H 9.031720 2.727612 11.339838 2.159959 9.481553 46 H 7.302339 4.030904 8.852352 2.142500 6.975267 47 H 10.748562 5.065559 13.191732 3.402125 10.819560 48 H 9.362589 5.889198 11.143594 3.402376 8.723593 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387845 33 H 5.731774 4.917636 6.823769 6.153575 7.008331 34 H 7.067701 6.470535 8.280228 7.775366 8.595846 35 H 6.224287 4.701956 7.166606 5.886425 7.024684 36 H 7.680935 6.375550 8.741104 7.614156 8.715065 37 H 6.504495 5.571590 7.605650 6.821226 7.746791 38 H 6.955615 5.255146 7.803163 6.327470 7.532599 39 H 8.826256 7.037807 9.711301 8.112416 9.396692 40 H 11.132484 10.224390 12.368128 11.554376 12.564774 41 H 11.230630 9.507904 12.165845 10.588785 11.876851 42 H 9.167930 8.470878 10.274685 9.656066 10.499825 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651636 8.133058 10.353594 8.948759 10.033909 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265165 0.000000 34 H 9.959634 2.608904 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738788 0.000000 36 H 9.999292 2.498745 4.718844 4.533598 1.773681 37 H 9.061959 2.475385 4.855801 4.874971 1.772259 38 H 8.700256 4.038326 2.603664 3.470057 3.477679 39 H 10.548645 4.311492 4.531879 4.585638 3.549691 40 H 13.927016 4.477941 6.132911 4.635490 6.447294 41 H 13.026648 5.789063 6.596795 6.113126 5.568038 42 H 11.771209 4.910174 3.575963 2.545159 6.840905 43 H 6.623870 5.149574 4.681484 5.390039 5.915655 44 H 11.009832 6.969152 4.770591 5.190582 7.126343 45 H 4.580013 6.836091 5.939908 7.091074 6.682267 46 H 4.595033 5.574947 4.423391 5.960542 3.854229 47 H 2.673218 8.949864 7.714391 9.121532 8.182247 48 H 2.673265 8.047483 6.637802 8.294719 6.107492 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163261 4.707229 2.416140 0.000000 40 H 4.955242 6.143329 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770825 2.497654 4.292754 42 H 6.428783 7.184708 4.526897 5.369514 4.672752 43 H 6.811777 5.584844 6.680563 8.355613 9.334176 44 H 7.266027 8.341989 3.683773 4.666418 7.111655 45 H 7.984717 6.706419 7.484888 9.329380 11.167908 46 H 5.552118 4.969924 4.337131 6.019857 9.470251 47 H 9.723135 8.513991 8.835234 10.768344 13.269627 48 H 7.863737 7.240208 6.406058 8.085247 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484357 7.601751 0.000000 44 H 5.792653 4.165204 9.321241 0.000000 45 H 11.664992 9.218087 2.253672 10.135886 0.000000 46 H 8.490702 7.914078 4.778580 7.370133 4.288527 47 H 13.215803 11.090474 4.696741 11.287924 2.452413 48 H 10.533791 10.054209 6.327491 8.902304 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991115383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3524 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3550 3008. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000582 -0.000002906 -0.000002101 2 9 0.000000371 -0.000002102 -0.000000594 3 9 -0.000000302 0.000001298 0.000000358 4 8 -0.000000197 0.000001426 0.000000462 5 7 0.000000111 -0.000001245 0.000003120 6 7 0.000000393 -0.000000193 -0.000001405 7 7 0.000000081 0.000000282 0.000003549 8 7 0.000000235 -0.000001113 0.000004893 9 7 -0.000000294 0.000002224 -0.000000706 10 6 -0.000000035 0.000000202 0.000000228 11 6 0.000000112 -0.000000442 -0.000001453 12 6 0.000000113 -0.000001068 0.000001316 13 6 -0.000000334 0.000000355 0.000000185 14 6 -0.000000105 0.000000918 -0.000002705 15 6 0.000000141 -0.000001066 -0.000001408 16 6 0.000000129 -0.000000765 0.000000146 17 6 -0.000000378 0.000001869 0.000000560 18 6 0.000000160 -0.000001180 -0.000001517 19 6 0.000000367 -0.000000429 0.000000180 20 6 -0.000000377 0.000002211 0.000000578 21 6 0.000000210 -0.000001517 0.000003661 22 6 0.000000654 -0.000002596 -0.000002078 23 6 -0.000000277 0.000001041 0.000000178 24 6 0.000000127 -0.000000443 -0.000001395 25 6 -0.000000757 0.000000646 0.000005309 26 6 0.000000351 -0.000001265 -0.000001738 27 6 -0.000000202 0.000001107 -0.000000954 28 6 0.000000092 -0.000000722 -0.000001275 29 6 -0.000000528 0.000001756 -0.000000702 30 6 0.000000009 0.000000976 -0.000001119 31 6 -0.000000394 0.000001588 -0.000000694 32 1 0.000000314 -0.000001221 -0.000001878 33 1 0.000000209 -0.000001349 0.000001345 34 1 0.000000398 -0.000002317 0.000000935 35 1 -0.000000274 0.000001947 -0.000002301 36 1 -0.000000193 0.000001483 -0.000002592 37 1 -0.000000019 0.000000664 -0.000003790 38 1 -0.000000322 0.000001491 0.000001723 39 1 -0.000000527 0.000002752 0.000000802 40 1 0.000000226 -0.000001373 -0.000000241 41 1 -0.000000689 0.000003322 0.000000850 42 1 0.000000395 -0.000002784 0.000003519 43 1 0.000000734 -0.000003564 -0.000002189 44 1 -0.000000363 0.000001111 0.000005830 45 1 0.000000535 -0.000002454 -0.000002198 46 1 -0.000000238 0.000001734 -0.000000589 47 1 0.000000301 -0.000001261 -0.000001807 48 1 -0.000000544 0.000002970 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000079 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.09D-11 DEPred=-1.94D-11 R=-5.63D-01 Trust test=-5.63D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.04942668D-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: 0.37122 0.62878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55772 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 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0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 -0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 -0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13162 D112 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.321722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.742077 2.564966 2 9 0 -3.544095 -1.096309 1.742069 3 9 0 -7.012063 -1.095465 -1.396303 4 8 0 -0.865232 0.259262 -1.277709 5 7 0 -2.115872 2.041384 0.698003 6 7 0 1.541443 -1.027591 0.241460 7 7 0 -1.825203 2.732965 -0.428562 8 7 0 -3.466576 3.760631 0.715331 9 7 0 8.631461 0.989075 -1.646314 10 6 0 -1.554564 -0.222011 -0.147393 11 6 0 -0.891109 -1.573625 0.259095 12 6 0 -1.418866 0.803654 1.001172 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807395 -2.533725 -0.931432 15 6 0 0.474804 -1.398863 0.874066 16 6 0 -3.958746 -0.882448 0.470410 17 6 0 -3.520398 -0.262423 -1.771217 18 6 0 2.647328 -0.984035 1.066492 19 6 0 -5.295154 -1.103962 0.198068 20 6 0 -4.854916 -0.471517 -2.097406 21 6 0 -3.096834 2.668749 1.361311 22 6 0 2.403783 -1.338303 2.362195 23 6 0 -5.719127 -0.888647 -1.101625 24 6 0 3.943463 -0.568810 0.499214 25 6 0 -2.662894 3.751176 -0.373881 26 6 0 5.124095 -0.627943 1.248145 27 6 0 4.002213 -0.102747 -0.818182 28 6 0 6.330493 -0.227902 0.702073 29 6 0 5.204156 0.298933 -1.375131 30 6 0 6.375555 0.238896 -0.615457 31 6 0 7.623706 0.653828 -1.186137 32 1 0 -1.536248 -2.013689 1.023195 33 1 0 -0.361594 1.030408 1.145498 34 1 0 -1.833010 0.414646 1.929554 35 1 0 -0.149579 -2.126547 -1.698739 36 1 0 -1.795150 -2.698596 -1.365864 37 1 0 -0.410389 -3.497916 -0.606848 38 1 0 -1.056855 1.213257 -1.356947 39 1 0 -2.821391 0.056157 -2.533926 40 1 0 -5.975929 -1.431724 0.973056 41 1 0 -5.224418 -0.316805 -3.103698 42 1 0 -3.499214 2.303515 2.295313 43 1 0 3.089959 -1.379081 3.194278 44 1 0 -2.689069 4.508819 -1.144051 45 1 0 5.108163 -0.995926 2.267395 46 1 0 3.089249 -0.058921 -1.398321 47 1 0 7.239667 -0.278103 1.289770 48 1 0 5.240062 0.660369 -2.396320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417731 0.000000 3 F 8.736618 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099211 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123451 4.796144 7 N 5.967297 4.725417 6.518966 2.786001 1.353485 8 N 7.173819 4.964883 6.372688 4.795705 2.186438 9 N 9.345741 12.809143 15.783779 9.531824 11.050265 10 C 3.869023 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690738 2.945401 6.374825 2.407524 1.452483 13 C 5.022100 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086967 6.386126 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222996 1.354544 3.585071 3.732191 3.463637 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402174 5.654823 19 C 6.521444 2.334567 2.343047 4.864207 4.500108 20 C 7.398974 4.104898 2.352476 4.138058 4.650951 21 C 5.973859 3.810600 6.091203 4.213087 1.340094 22 C 1.716314 5.985013 10.141176 5.146608 5.883800 23 C 7.483054 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608316 11.130763 5.192947 6.600619 25 C 7.102600 5.362078 6.591703 4.030132 2.090827 26 C 4.703768 8.694875 12.429723 6.560419 7.735960 27 C 4.972217 8.030494 11.074024 4.902472 6.657859 28 C 6.076777 9.967107 13.534388 7.478992 8.745900 29 C 6.288667 9.391248 12.295561 6.070299 7.804924 30 C 6.760814 10.283004 13.476593 7.271037 8.779435 31 C 8.190624 11.677207 14.741436 8.498596 10.016720 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306476 3.873905 7.430265 2.592344 2.073600 34 H 3.422991 2.290404 6.337535 3.353696 2.059856 35 H 4.374090 4.941992 6.946098 2.526164 5.194452 36 H 4.778496 3.909653 5.457760 3.101845 5.179751 37 H 3.805951 4.594044 7.069449 3.843608 5.940973 38 H 5.231916 4.596125 6.387195 0.976271 2.455633 39 H 6.478655 4.487161 4.492455 2.333644 3.858011 40 H 6.916781 2.572489 2.607778 5.834776 5.199825 41 H 8.356737 5.187733 2.591753 4.761155 5.447664 42 H 5.871834 3.444836 6.125455 4.887056 2.129260 43 H 2.452044 6.797024 11.099762 6.190829 6.710562 44 H 8.040151 6.362249 7.082365 4.626336 3.132084 45 H 4.433534 8.668772 12.662246 7.058661 7.992179 46 H 4.901231 7.412117 10.154356 3.969094 5.991589 47 H 6.775763 10.824212 14.525663 8.518808 9.656931 48 H 7.110881 9.867806 12.417631 6.219870 8.098876 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670796 12.634136 0.000000 10 C 3.222642 2.980635 4.501280 10.366706 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394837 1.545835 13 C 4.666823 3.413791 4.407091 11.812869 1.534896 14 C 3.026740 5.387656 7.028655 10.100158 2.552841 15 C 1.294509 4.904984 6.494617 8.864854 2.558650 16 C 5.506865 4.293177 4.675511 12.903350 2.568647 17 C 5.500780 3.694422 4.729776 12.216772 2.550087 18 C 1.380419 6.004565 7.746934 6.860199 4.439605 19 C 6.837161 5.211068 5.222598 14.203280 3.858652 20 C 6.833221 4.715178 5.267832 13.572737 3.841501 21 C 6.035777 2.196547 1.321441 12.223748 3.607115 22 C 2.310345 6.499836 7.948107 7.763299 4.817951 23 C 7.385056 5.360199 5.476414 14.483160 4.324182 24 C 2.458987 6.711184 8.584837 5.385873 5.546771 25 C 6.394663 1.319648 1.353653 11.696613 4.131091 26 C 3.742797 7.899353 9.661423 4.826413 6.834968 27 C 2.834355 6.492445 8.547524 4.827817 5.598389 28 C 4.877158 8.749883 10.577860 3.505768 7.930684 29 C 4.217642 7.498826 9.567392 3.506602 6.889051 30 C 5.070201 8.573665 10.537607 2.591244 7.957280 31 C 6.469863 9.704566 11.673138 1.157465 9.278293 32 H 3.325009 4.972104 6.096205 10.932758 2.140262 33 H 2.945198 2.741992 4.156931 9.416526 2.159467 34 H 4.039386 3.306868 3.916439 11.073480 2.190108 35 H 2.798505 5.294895 7.175588 9.317539 2.829825 36 H 4.063077 5.511922 6.989038 11.063082 2.770564 37 H 3.260641 6.391976 7.985922 10.147347 3.500255 38 H 3.785163 1.939528 4.073108 9.695229 1.941838 39 H 5.283143 3.548274 4.969614 11.525017 2.716205 40 H 7.563692 6.044642 5.772680 15.036530 4.718822 41 H 7.581040 5.292647 5.856661 13.993380 4.713444 42 H 6.381442 3.225870 2.149558 12.822537 4.015813 43 H 3.352698 7.361569 8.691948 7.729666 5.837565 44 H 7.104133 2.100440 2.149791 11.865719 4.966003 45 H 4.102061 8.321320 9.927733 5.627698 7.128960 46 H 2.454161 5.734710 7.876252 5.645876 4.812112 47 H 5.842127 9.705208 11.457094 3.487609 8.911065 48 H 4.846325 7.621397 9.751899 3.488861 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676961 4.442300 5.911485 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906917 2.534533 3.630145 6.128942 5.435022 22 C 3.915957 4.588356 6.198477 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557894 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228029 6.576757 6.158362 26 C 6.168890 6.702298 8.340930 6.600389 4.727596 27 C 5.221935 5.789621 7.053476 5.390252 4.121437 28 C 7.359262 7.823435 9.441746 7.676888 5.974097 29 C 6.582509 7.054501 8.321386 6.660298 5.505286 30 C 7.540191 7.980316 9.436512 7.705975 6.302365 31 C 8.919210 9.304562 10.739037 9.017141 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173326 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779308 3.761193 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075877 3.422148 5.617404 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097118 2.872670 3.943424 6.407547 5.614299 43 H 4.949953 5.468413 7.200701 5.791723 3.496113 44 H 6.495968 4.465831 5.024070 7.292691 6.998828 45 H 6.352815 6.887954 8.610022 6.898633 4.855074 46 H 4.569968 5.179257 6.204790 4.639664 3.714097 47 H 8.297601 8.730618 10.426661 8.647357 6.869665 48 H 7.045084 7.476951 8.566694 6.994274 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827456 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761329 4.310906 6.813600 4.518749 4.991477 22 C 6.653453 7.303324 1.365162 8.000749 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807557 1.474510 9.259001 9.174059 25 C 4.884929 4.335532 7.259157 5.552323 5.060300 26 C 9.119630 9.163919 2.508819 10.482843 10.526055 27 C 8.102177 7.584421 2.482817 9.406180 8.956626 28 C 10.312640 10.156693 3.777598 11.669497 11.532988 29 C 9.421277 8.751563 3.760970 10.708809 10.114357 30 C 10.451522 9.975820 4.268980 11.775845 11.350081 31 C 11.800741 11.197003 5.702742 13.111170 12.562357 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621855 5.458312 5.741267 34 H 2.886228 4.123277 4.772275 4.158203 5.112105 35 H 4.556615 3.852613 4.095671 5.578574 5.003824 36 H 3.369191 3.012596 5.347119 4.151960 3.854504 37 H 4.537840 4.636413 4.297592 5.499075 5.579845 38 H 4.018978 2.901430 4.941874 5.074521 4.220428 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700243 4.808446 7.077992 4.385742 5.369796 43 H 7.573001 8.342654 2.208949 8.908595 9.588880 44 H 5.769256 4.883563 7.970890 6.332162 5.513939 45 H 9.243964 9.555128 2.738251 10.607675 10.889877 46 H 7.337887 6.623284 2.669538 8.598766 7.985531 47 H 11.244601 11.186996 4.651642 12.609345 12.561422 48 H 9.757894 8.831079 4.627893 10.992474 10.162632 21 22 23 24 25 21 C 0.000000 22 C 6.878592 0.000000 23 C 5.059401 8.842054 0.000000 24 C 7.796844 2.536421 9.799521 0.000000 25 C 2.090657 7.685059 5.603404 7.941569 0.000000 26 C 8.858028 3.024205 11.097966 1.399388 9.079914 27 C 7.926402 3.767809 9.757174 1.398642 7.711924 28 C 9.884315 4.405457 12.201773 2.419770 9.893015 29 C 9.055970 4.948761 10.991054 2.419813 8.649333 30 C 9.976871 5.208545 12.156852 2.794629 9.699898 31 C 11.201758 6.618674 13.431961 4.228409 10.773461 32 H 4.947219 4.215794 4.824630 5.691174 6.037783 33 H 3.195665 3.839069 6.118456 4.637746 3.873897 34 H 2.645965 4.605478 5.097895 6.031641 4.138473 35 H 6.406643 4.861293 5.736619 4.900054 6.528371 36 H 6.159566 5.777531 4.329358 6.398920 6.583052 37 H 7.008451 4.625874 5.935974 5.362748 7.594563 38 H 3.697148 5.684936 5.120545 5.623546 3.160192 39 H 4.698338 7.295133 3.367642 7.440011 4.283000 40 H 5.025317 8.494587 2.159903 9.968123 6.297055 41 H 5.777236 9.439751 2.140102 9.853655 5.528271 42 H 1.080585 6.936331 5.163051 8.177387 3.149564 43 H 7.617158 1.079287 9.813017 2.940813 8.493916 44 H 3.135119 8.509979 6.189967 8.513114 1.080679 45 H 9.031766 2.727614 11.339842 2.159958 9.481595 46 H 7.302286 4.030901 8.852342 2.142500 6.975204 47 H 10.748596 5.065560 13.191735 3.402125 10.819591 48 H 9.362543 5.889196 11.143586 3.402376 8.723534 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806693 6.141411 8.073276 7.518859 8.387846 33 H 5.731792 4.917610 6.823782 6.153552 7.008326 34 H 7.067716 6.470516 8.280239 7.775348 8.595843 35 H 6.224274 4.701971 7.166596 5.886439 7.024685 36 H 7.680924 6.375563 8.741096 7.614167 8.715066 37 H 6.504480 5.571616 7.605640 6.821249 7.746798 38 H 6.955621 5.255122 7.803167 6.327447 7.532589 39 H 8.826257 7.037798 9.711301 8.112408 9.396688 40 H 11.132487 10.224385 12.368131 11.554370 12.564773 41 H 11.230631 9.507898 12.165845 10.588779 11.876849 42 H 9.167958 8.470853 10.274708 9.656043 10.499824 43 H 2.913649 4.308257 4.247042 5.307076 5.284607 44 H 9.651656 8.133019 10.353609 8.948718 10.033896 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327265 3.265164 0.000000 34 H 9.959629 2.608901 1.777350 0.000000 35 H 8.271470 3.056879 4.254527 4.738788 0.000000 36 H 9.999294 2.498746 4.718844 4.533596 1.773682 37 H 9.061967 2.475384 4.855802 4.874970 1.772259 38 H 8.700245 4.038326 2.603662 3.470056 3.477681 39 H 10.548640 4.311492 4.531880 4.585637 3.549692 40 H 13.927014 4.477942 6.132911 4.635489 6.447295 41 H 13.026645 5.789064 6.596796 6.113125 5.568040 42 H 11.771207 4.910170 3.575967 2.545160 6.840903 43 H 6.623867 5.149575 4.681489 5.390046 5.915651 44 H 11.009817 6.969151 4.770589 5.190582 7.126343 45 H 4.580014 6.836086 5.939942 7.091102 6.682243 46 H 4.595033 5.574951 4.423344 5.960508 3.854262 47 H 2.673218 8.949861 7.714414 9.121551 8.182230 48 H 2.673265 8.047487 6.637766 8.294691 6.107516 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814117 0.000000 39 H 3.163258 4.707228 2.416144 0.000000 40 H 4.955243 6.143328 6.051623 4.946092 0.000000 41 H 4.522486 6.287178 4.770830 2.497655 4.292754 42 H 6.428776 7.184704 4.526896 5.369507 4.672739 43 H 6.811776 5.584842 6.680563 8.355614 9.334180 44 H 7.266025 8.341989 3.683772 4.666419 7.111655 45 H 7.984696 6.706388 7.484904 9.329383 11.167915 46 H 5.552142 4.969968 4.337087 6.019843 9.470242 47 H 9.723122 8.513972 8.835244 10.768346 13.269632 48 H 7.863757 7.240245 6.406023 8.085236 11.896554 41 42 43 44 45 41 H 0.000000 42 H 6.244335 0.000000 43 H 10.484359 7.601766 0.000000 44 H 5.792656 4.165204 9.321246 0.000000 45 H 11.664993 9.218135 2.253679 10.135927 0.000000 46 H 8.490694 7.914031 4.778576 7.370066 4.288527 47 H 13.215804 11.090511 4.696742 11.287955 2.452414 48 H 10.533784 10.054168 6.327486 8.902240 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993015195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3512 3279. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000635 -0.000002932 -0.000001981 2 9 0.000000447 -0.000002185 -0.000000300 3 9 -0.000000269 0.000001309 0.000000348 4 8 -0.000000299 0.000001419 0.000000642 5 7 0.000000152 -0.000000653 0.000002606 6 7 -0.000000145 -0.000000290 -0.000001384 7 7 -0.000000460 0.000000495 0.000003707 8 7 -0.000000160 -0.000000808 0.000005329 9 7 -0.000000453 0.000002155 -0.000000588 10 6 -0.000000055 0.000000030 0.000000177 11 6 0.000000130 -0.000000342 -0.000001518 12 6 0.000000207 -0.000001336 0.000001366 13 6 -0.000000003 0.000000412 0.000000296 14 6 -0.000000118 0.000001067 -0.000002567 15 6 0.000000364 -0.000000962 -0.000001785 16 6 0.000000210 -0.000000659 -0.000000215 17 6 -0.000000384 0.000001864 0.000000565 18 6 0.000000356 -0.000001093 -0.000001575 19 6 -0.000000069 -0.000000471 -0.000000133 20 6 -0.000000413 0.000002201 0.000000612 21 6 0.000000137 -0.000001848 0.000004026 22 6 0.000000517 -0.000002674 -0.000001935 23 6 -0.000000148 0.000001004 0.000000445 24 6 0.000000096 -0.000000453 -0.000001402 25 6 0.000000237 -0.000000020 0.000004696 26 6 0.000000295 -0.000001190 -0.000001674 27 6 -0.000000144 0.000000998 -0.000000919 28 6 0.000000179 -0.000000474 -0.000001594 29 6 -0.000000254 0.000001671 -0.000000720 30 6 -0.000000201 0.000000885 -0.000000936 31 6 -0.000000168 0.000001674 -0.000000879 32 1 0.000000296 -0.000001264 -0.000001876 33 1 0.000000190 -0.000001345 0.000001351 34 1 0.000000410 -0.000002281 0.000000993 35 1 -0.000000289 0.000001896 -0.000002305 36 1 -0.000000195 0.000001464 -0.000002605 37 1 0.000000014 0.000000649 -0.000003828 38 1 -0.000000361 0.000001490 0.000001707 39 1 -0.000000574 0.000002781 0.000000765 40 1 0.000000289 -0.000001366 -0.000000237 41 1 -0.000000646 0.000003340 0.000000873 42 1 0.000000419 -0.000002773 0.000003504 43 1 0.000000753 -0.000003566 -0.000002118 44 1 -0.000000465 0.000001229 0.000005862 45 1 0.000000512 -0.000002338 -0.000002091 46 1 -0.000000305 0.000001609 -0.000000672 47 1 0.000000265 -0.000001140 -0.000001739 48 1 -0.000000531 0.000002821 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000128 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 3.18D-12 DEPred=-3.32D-11 R=-9.58D-02 Trust test=-9.58D-02 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.43027786D-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: 0.30487 0.69513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 -0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 0.00000 2.64446 R41 2.64305 0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87161 0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 0.00000 -0.00000 0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 0.00000 -0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 0.00000 -0.00000 2.11016 A38 2.18981 -0.00000 0.00000 0.00000 0.00000 2.18981 A39 2.07790 0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 0.00000 -0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 -0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 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2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A74 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 -0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A78 2.09053 0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 -0.00000 -0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 A85 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81383 0.00000 -0.00000 0.00000 -0.00000 -2.81383 D6 -0.73247 -0.00000 -0.00000 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-0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.856746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742078 2.564962 2 9 0 -3.544093 -1.096315 1.742067 3 9 0 -7.012065 -1.095463 -1.396302 4 8 0 -0.865233 0.259266 -1.277709 5 7 0 -2.115872 2.041383 0.698008 6 7 0 1.541443 -1.027592 0.241456 7 7 0 -1.825207 2.732965 -0.428556 8 7 0 -3.466574 3.760631 0.715345 9 7 0 8.631465 0.989068 -1.646313 10 6 0 -1.554565 -0.222010 -0.147394 11 6 0 -0.891108 -1.573625 0.259089 12 6 0 -1.418866 0.803652 1.001174 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807394 -2.533721 -0.931441 15 6 0 0.474804 -1.398864 0.874061 16 6 0 -3.958746 -0.882450 0.470408 17 6 0 -3.520400 -0.262418 -1.771217 18 6 0 2.647328 -0.984035 1.066490 19 6 0 -5.295153 -1.103965 0.198068 20 6 0 -4.854918 -0.471512 -2.097405 21 6 0 -3.096831 2.668747 1.361321 22 6 0 2.403781 -1.338304 2.362193 23 6 0 -5.719128 -0.888646 -1.101624 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662896 3.751178 -0.373871 26 6 0 5.124090 -0.627915 1.248155 27 6 0 4.002220 -0.102776 -0.818193 28 6 0 6.330489 -0.227876 0.702083 29 6 0 5.204164 0.298901 -1.375141 30 6 0 6.375557 0.238892 -0.615457 31 6 0 7.623709 0.653822 -1.186136 32 1 0 -1.536248 -2.013692 1.023187 33 1 0 -0.361593 1.030405 1.145499 34 1 0 -1.833008 0.414642 1.929555 35 1 0 -0.149579 -2.126540 -1.698747 36 1 0 -1.795149 -2.698591 -1.365874 37 1 0 -0.410387 -3.497913 -0.606860 38 1 0 -1.056859 1.213261 -1.356946 39 1 0 -2.821395 0.056165 -2.533926 40 1 0 -5.975928 -1.431730 0.973056 41 1 0 -5.224422 -0.316796 -3.103696 42 1 0 -3.499208 2.303511 2.295324 43 1 0 3.089955 -1.379083 3.194276 44 1 0 -2.689074 4.508822 -1.144038 45 1 0 5.108153 -0.995873 2.267414 46 1 0 3.089260 -0.058971 -1.398340 47 1 0 7.239659 -0.278055 1.289789 48 1 0 5.240074 0.660315 -2.396338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099206 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709154 3.123453 4.796145 7 N 5.967294 4.725417 6.518964 2.786000 1.353484 8 N 7.173813 4.964887 6.372692 4.795706 2.186438 9 N 9.345742 12.809144 15.783783 9.531829 11.050270 10 C 3.869021 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690734 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086967 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829419 3.029061 4.310208 16 C 5.222992 1.354544 3.585071 3.732191 3.463638 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402176 5.654822 19 C 6.521440 2.334567 2.343047 4.864207 4.500109 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973853 3.810604 6.091208 4.213088 1.340094 22 C 1.716314 5.985008 10.141174 5.146608 5.883797 23 C 7.483051 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608314 11.130765 5.192949 6.600619 25 C 7.102596 5.362079 6.591703 4.030132 2.090827 26 C 4.703768 8.694869 12.429722 6.560417 7.735946 27 C 4.972217 8.030498 11.074028 4.902482 6.657878 28 C 6.076777 9.967102 13.534388 7.478991 8.745889 29 C 6.288667 9.391252 12.295566 6.070308 7.804942 30 C 6.760815 10.283004 13.476596 7.271041 8.779439 31 C 8.190625 11.677207 14.741439 8.498600 10.016724 32 H 2.769236 2.321597 6.056537 3.303139 4.109178 33 H 3.306472 3.873905 7.430265 2.592344 2.073600 34 H 3.422985 2.290405 6.337536 3.353696 2.059856 35 H 4.374093 4.941992 6.946099 2.526164 5.194451 36 H 4.778497 3.909653 5.457761 3.101844 5.179752 37 H 3.805955 4.594044 7.069450 3.843607 5.940973 38 H 5.231915 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333645 3.858011 40 H 6.916776 2.572489 2.607779 5.834776 5.199826 41 H 8.356735 5.187732 2.591753 4.761155 5.447664 42 H 5.871826 3.444841 6.125462 4.887057 2.129260 43 H 2.452044 6.797019 11.099759 6.190828 6.710558 44 H 8.040147 6.362250 7.082365 4.626337 3.132084 45 H 4.433534 8.668763 12.662243 7.058656 7.992153 46 H 4.901231 7.412126 10.154362 3.969111 5.991625 47 H 6.775762 10.824205 14.525662 8.518805 9.656912 48 H 7.110882 9.867813 12.417638 6.219883 8.098906 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670806 12.634142 0.000000 10 C 3.222644 2.980634 4.501282 10.366710 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394841 1.545835 13 C 4.666824 3.413790 4.407094 11.812873 1.534895 14 C 3.026740 5.387655 7.028657 10.100156 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506865 4.293175 4.675514 12.903352 2.568647 17 C 5.500782 3.694420 4.729779 12.216777 2.550087 18 C 1.380419 6.004567 7.746932 6.860199 4.439605 19 C 6.837161 5.211067 5.222602 14.203282 3.858652 20 C 6.833223 4.715175 5.267836 13.572742 3.841501 21 C 6.035778 2.196546 1.321441 12.223753 3.607116 22 C 2.310345 6.499835 7.948102 7.763300 4.817949 23 C 7.385057 5.360197 5.476418 14.483164 4.324182 24 C 2.458987 6.711187 8.584837 5.385873 5.546772 25 C 6.394665 1.319648 1.353653 11.696622 4.131091 26 C 3.742799 7.899342 9.661405 4.826413 6.834965 27 C 2.834354 6.492469 8.547546 4.827817 5.598396 28 C 4.877159 8.749875 10.577846 3.505768 7.930682 29 C 4.217641 7.498850 9.567414 3.506602 6.889058 30 C 5.070201 8.573673 10.537611 2.591244 7.957283 31 C 6.469863 9.704575 11.673143 1.157465 9.278296 32 H 3.325008 4.972104 6.096207 10.932757 2.140262 33 H 2.945199 2.741993 4.156931 9.416529 2.159467 34 H 4.039386 3.306868 3.916439 11.073482 2.190108 35 H 2.798505 5.294894 7.175589 9.317537 2.829825 36 H 4.063077 5.511921 6.989041 11.063081 2.770564 37 H 3.260639 6.391975 7.985923 10.147342 3.500255 38 H 3.785167 1.939527 4.073109 9.695237 1.941838 39 H 5.283146 3.548272 4.969616 11.525024 2.716206 40 H 7.563692 6.044641 5.772684 15.036531 4.718822 41 H 7.581042 5.292644 5.856664 13.993386 4.713444 42 H 6.381441 3.225870 2.149558 12.822539 4.015815 43 H 3.352698 7.361567 8.691942 7.729668 5.837563 44 H 7.104136 2.100440 2.149791 11.865731 4.966003 45 H 4.102064 8.321296 9.927699 5.627697 7.128953 46 H 2.454158 5.734752 7.876293 5.645876 4.812126 47 H 5.842128 9.705191 11.457068 3.487609 8.911060 48 H 4.846324 7.621433 9.751936 3.488861 7.211335 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630148 6.128944 5.435021 22 C 3.915957 4.588352 6.198475 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557894 7.046800 5.336505 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168892 6.702287 8.340927 6.600397 4.727597 27 C 5.221934 5.789635 7.053483 5.390242 4.121436 28 C 7.359263 7.823427 9.441745 7.676894 5.974098 29 C 6.582508 7.054514 8.321392 6.660289 5.505285 30 C 7.540191 7.980318 9.436514 7.705973 6.302365 31 C 8.919210 9.304565 10.739040 9.017140 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830492 4.234386 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734208 3.779308 3.761194 39 H 3.766053 3.875919 2.128356 3.651255 4.959476 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097119 2.872669 3.943429 6.407550 5.614298 43 H 4.949953 5.468409 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024070 7.292690 6.998829 45 H 6.352818 6.887934 8.610017 6.898648 4.855076 46 H 4.569965 5.179284 6.204801 4.639644 3.714095 47 H 8.297603 8.730603 10.426658 8.647367 6.869666 48 H 7.045082 7.476972 8.566703 6.994259 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310909 6.813597 4.518753 4.991481 22 C 6.653450 7.303323 1.365162 8.000746 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908483 7.807559 1.474510 9.259002 9.174061 25 C 4.884930 4.335532 7.259157 5.552324 5.060300 26 C 9.119626 9.163919 2.508819 10.482840 10.526055 27 C 8.102182 7.584428 2.482817 9.406185 8.956631 28 C 10.312637 10.156693 3.777598 11.669495 11.532989 29 C 9.421282 8.751569 3.760970 10.708813 10.114363 30 C 10.451523 9.975824 4.268980 11.775847 11.350085 31 C 11.800743 11.197008 5.702742 13.111172 12.562361 32 H 2.730159 3.848703 4.308639 3.954465 4.809365 33 H 4.129681 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123277 4.772273 4.158204 5.112105 35 H 4.556615 3.852614 4.095673 5.578575 5.003825 36 H 3.369192 3.012597 5.347120 4.151961 3.854505 37 H 4.537841 4.636414 4.297593 5.499076 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700249 4.808450 7.077987 4.385749 5.369802 43 H 7.572997 8.342653 2.208949 8.908591 9.588878 44 H 5.769256 4.883562 7.970891 6.332162 5.513938 45 H 9.243957 9.555126 2.738251 10.607670 10.889876 46 H 7.337896 6.623295 2.669538 8.598774 7.985540 47 H 11.244596 11.186995 4.651642 12.609341 12.561421 48 H 9.757901 8.831088 4.627893 10.992481 10.162640 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059405 8.842052 0.000000 24 C 7.796843 2.536421 9.799523 0.000000 25 C 2.090657 7.685056 5.603404 7.941572 0.000000 26 C 8.858010 3.024204 11.097965 1.399388 9.079900 27 C 7.926421 3.767810 9.757179 1.398642 7.711949 28 C 9.884300 4.405457 12.201773 2.419770 9.893004 29 C 9.055988 4.948763 10.991060 2.419813 8.649358 30 C 9.976873 5.208546 12.156855 2.794630 9.699905 31 C 11.201761 6.618675 13.431964 4.228409 10.773469 32 H 4.947221 4.215793 4.824629 5.691174 6.037784 33 H 3.195664 3.839066 6.118456 4.637746 3.873898 34 H 2.645965 4.605473 5.097895 6.031640 4.138473 35 H 6.406644 4.861296 5.736620 4.900056 6.528371 36 H 6.159569 5.777532 4.329359 6.398920 6.583052 37 H 7.008453 4.625876 5.935975 5.362747 7.594564 38 H 3.697148 5.684937 5.120543 5.623551 3.160192 39 H 4.698340 7.295134 3.367642 7.440015 4.282999 40 H 5.025321 8.494584 2.159903 9.968123 6.297056 41 H 5.777239 9.439751 2.140102 9.853658 5.528270 42 H 1.080585 6.936323 5.163058 8.177384 3.149564 43 H 7.617151 1.079287 9.813014 2.940813 8.493913 44 H 3.135119 8.509977 6.189966 8.513118 1.080679 45 H 9.031734 2.727613 11.339839 2.159958 9.481566 46 H 7.302322 4.030903 8.852350 2.142500 6.975248 47 H 10.748571 5.065559 13.191734 3.402125 10.819569 48 H 9.362574 5.889197 11.143593 3.402376 8.723574 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141409 8.073277 7.518858 8.387845 33 H 5.731778 4.917627 6.823771 6.153566 7.008328 34 H 7.067705 6.470528 8.280230 7.775359 8.595844 35 H 6.224283 4.701961 7.166603 5.886429 7.024685 36 H 7.680932 6.375554 8.741102 7.614159 8.715066 37 H 6.504491 5.571599 7.605648 6.821234 7.746795 38 H 6.955617 5.255139 7.803165 6.327463 7.532597 39 H 8.826258 7.037806 9.711303 8.112416 9.396693 40 H 11.132483 10.224388 12.368128 11.554374 12.564773 41 H 11.230632 9.507904 12.165847 10.588786 11.876853 42 H 9.167938 8.470870 10.274692 9.656058 10.499823 43 H 2.913648 4.308259 4.247041 5.307079 5.284609 44 H 9.651642 8.133046 10.353598 8.948746 10.033905 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327268 3.265165 0.000000 34 H 9.959631 2.608903 1.777350 0.000000 35 H 8.271469 3.056879 4.254526 4.738788 0.000000 36 H 9.999293 2.498745 4.718844 4.533597 1.773681 37 H 9.061963 2.475385 4.855802 4.874971 1.772259 38 H 8.700253 4.038326 2.603663 3.470057 3.477680 39 H 10.548646 4.311492 4.531880 4.585638 3.549693 40 H 13.927015 4.477940 6.132911 4.635489 6.447296 41 H 13.026650 5.789063 6.596795 6.113125 5.568041 42 H 11.771208 4.910172 3.575965 2.545160 6.840904 43 H 6.623869 5.149574 4.681486 5.390041 5.915653 44 H 11.009827 6.969151 4.770590 5.190582 7.126343 45 H 4.580014 6.836090 5.939918 7.091081 6.682259 46 H 4.595033 5.574948 4.423375 5.960530 3.854240 47 H 2.673218 8.949863 7.714397 9.121536 8.182242 48 H 2.673265 8.047484 6.637790 8.294709 6.107500 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163259 4.707229 2.416142 0.000000 40 H 4.955244 6.143329 6.051622 4.946092 0.000000 41 H 4.522487 6.287179 4.770827 2.497654 4.292754 42 H 6.428781 7.184707 4.526897 5.369511 4.672746 43 H 6.811777 5.584843 6.680564 8.355614 9.334175 44 H 7.266025 8.341989 3.683772 4.666418 7.111655 45 H 7.984711 6.706411 7.484894 9.329382 11.167909 46 H 5.552125 4.969938 4.337118 6.019855 9.470249 47 H 9.723131 8.513986 8.835238 10.768347 13.269627 48 H 7.863744 7.240221 6.406048 8.085246 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.484358 7.601756 0.000000 44 H 5.792654 4.165204 9.321244 0.000000 45 H 11.664993 9.218101 2.253674 10.135898 0.000000 46 H 8.490702 7.914063 4.778579 7.370112 4.288527 47 H 13.215805 11.090485 4.696741 11.287934 2.452413 48 H 10.533792 10.054195 6.327489 8.902284 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992033524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2318 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3654 231. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000628 -0.000002969 -0.000002058 2 9 0.000000438 -0.000002154 -0.000000306 3 9 -0.000000191 0.000001318 0.000000380 4 8 -0.000000304 0.000001369 0.000000601 5 7 -0.000000048 -0.000000824 0.000002996 6 7 0.000000030 -0.000000278 -0.000001445 7 7 -0.000000058 0.000000449 0.000003441 8 7 0.000000082 -0.000001145 0.000005216 9 7 -0.000000385 0.000002197 -0.000000647 10 6 0.000000015 0.000000068 0.000000127 11 6 0.000000115 -0.000000369 -0.000001508 12 6 0.000000210 -0.000001273 0.000001306 13 6 0.000000021 0.000000448 0.000000194 14 6 -0.000000095 0.000001019 -0.000002643 15 6 0.000000263 -0.000000942 -0.000001606 16 6 0.000000069 -0.000000723 -0.000000040 17 6 -0.000000402 0.000001869 0.000000509 18 6 0.000000232 -0.000001150 -0.000001643 19 6 0.000000016 -0.000000445 -0.000000069 20 6 -0.000000468 0.000002170 0.000000650 21 6 0.000000066 -0.000001615 0.000003882 22 6 0.000000552 -0.000002638 -0.000001845 23 6 -0.000000221 0.000001021 0.000000308 24 6 0.000000173 -0.000000444 -0.000001374 25 6 -0.000000266 0.000000313 0.000005005 26 6 0.000000325 -0.000001313 -0.000001719 27 6 -0.000000163 0.000001137 -0.000000935 28 6 0.000000179 -0.000000599 -0.000001658 29 6 -0.000000176 0.000001806 -0.000000591 30 6 -0.000000132 0.000000945 -0.000001059 31 6 -0.000000417 0.000001572 -0.000000714 32 1 0.000000305 -0.000001258 -0.000001856 33 1 0.000000227 -0.000001338 0.000001356 34 1 0.000000389 -0.000002304 0.000000992 35 1 -0.000000298 0.000001909 -0.000002284 36 1 -0.000000184 0.000001477 -0.000002592 37 1 -0.000000007 0.000000661 -0.000003807 38 1 -0.000000340 0.000001514 0.000001716 39 1 -0.000000530 0.000002765 0.000000779 40 1 0.000000276 -0.000001356 -0.000000249 41 1 -0.000000655 0.000003323 0.000000870 42 1 0.000000435 -0.000002766 0.000003443 43 1 0.000000756 -0.000003561 -0.000002140 44 1 -0.000000399 0.000001176 0.000005825 45 1 0.000000533 -0.000002481 -0.000002150 46 1 -0.000000331 0.000001737 -0.000000624 47 1 0.000000299 -0.000001279 -0.000001784 48 1 -0.000000567 0.000002962 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005825 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000076 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -3.27D-11 DEPred=-5.86D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.52813516D-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: 0.63014 0.36986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 -0.00000 0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.352667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742079 2.564964 2 9 0 -3.544095 -1.096312 1.742068 3 9 0 -7.012063 -1.095463 -1.396304 4 8 0 -0.865232 0.259264 -1.277709 5 7 0 -2.115872 2.041384 0.698006 6 7 0 1.541443 -1.027592 0.241458 7 7 0 -1.825205 2.732964 -0.428559 8 7 0 -3.466573 3.760632 0.715341 9 7 0 8.631462 0.989072 -1.646314 10 6 0 -1.554564 -0.222011 -0.147393 11 6 0 -0.891109 -1.573625 0.259093 12 6 0 -1.418866 0.803652 1.001173 13 6 0 -3.034124 -0.459189 -0.479891 14 6 0 -0.807395 -2.533724 -0.931436 15 6 0 0.474803 -1.398864 0.874064 16 6 0 -3.958746 -0.882449 0.470408 17 6 0 -3.520398 -0.262420 -1.771218 18 6 0 2.647328 -0.984035 1.066491 19 6 0 -5.295154 -1.103963 0.198067 20 6 0 -4.854916 -0.471514 -2.097407 21 6 0 -3.096831 2.668748 1.361319 22 6 0 2.403782 -1.338304 2.362194 23 6 0 -5.719127 -0.888646 -1.101626 24 6 0 3.943462 -0.568810 0.499213 25 6 0 -2.662894 3.751177 -0.373874 26 6 0 5.124092 -0.627925 1.248151 27 6 0 4.002217 -0.102765 -0.818189 28 6 0 6.330490 -0.227885 0.702079 29 6 0 5.204160 0.298914 -1.375138 30 6 0 6.375556 0.238894 -0.615457 31 6 0 7.623707 0.653826 -1.186137 32 1 0 -1.536248 -2.013691 1.023191 33 1 0 -0.361593 1.030406 1.145499 34 1 0 -1.833009 0.414643 1.929555 35 1 0 -0.149580 -2.126544 -1.698743 36 1 0 -1.795150 -2.698594 -1.365869 37 1 0 -0.410389 -3.497915 -0.606854 38 1 0 -1.056857 1.213259 -1.356947 39 1 0 -2.821392 0.056161 -2.533926 40 1 0 -5.975929 -1.431727 0.973055 41 1 0 -5.224419 -0.316800 -3.103698 42 1 0 -3.499208 2.303514 2.295321 43 1 0 3.089957 -1.379083 3.194277 44 1 0 -2.689072 4.508821 -1.144042 45 1 0 5.108157 -0.995893 2.267407 46 1 0 3.089255 -0.058952 -1.398333 47 1 0 7.239662 -0.278072 1.289781 48 1 0 5.240068 0.660336 -2.396331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099209 3.602086 6.180505 2.939983 0.000000 6 N 2.557090 5.302759 8.709153 3.123451 4.796144 7 N 5.967296 4.725416 6.518964 2.786001 1.353484 8 N 7.173816 4.964886 6.372693 4.795707 2.186438 9 N 9.345741 12.809144 15.783780 9.531826 11.050266 10 C 3.869022 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690736 2.945401 6.374825 2.407524 1.452483 13 C 5.022099 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086967 6.386126 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222995 1.354544 3.585071 3.732191 3.463637 17 C 6.261882 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229184 9.969033 4.402174 5.654822 19 C 6.521443 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138057 4.650952 21 C 5.973856 3.810603 6.091208 4.213089 1.340094 22 C 1.716314 5.985011 10.141175 5.146607 5.883798 23 C 7.483053 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608316 11.130764 5.192947 6.600618 25 C 7.102598 5.362078 6.591704 4.030132 2.090827 26 C 4.703768 8.694872 12.429722 6.560417 7.735951 27 C 4.972217 8.030497 11.074025 4.902477 6.657870 28 C 6.076777 9.967105 13.534387 7.478990 8.745892 29 C 6.288667 9.391251 12.295562 6.070304 7.804934 30 C 6.760815 10.283004 13.476594 7.271039 8.779436 31 C 8.190625 11.677207 14.741437 8.498597 10.016721 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306474 3.873905 7.430265 2.592344 2.073600 34 H 3.422988 2.290405 6.337536 3.353696 2.059856 35 H 4.374091 4.941992 6.946098 2.526164 5.194452 36 H 4.778496 3.909653 5.457760 3.101844 5.179752 37 H 3.805953 4.594045 7.069449 3.843608 5.940973 38 H 5.231916 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858012 40 H 6.916780 2.572489 2.607778 5.834775 5.199826 41 H 8.356736 5.187733 2.591753 4.761155 5.447665 42 H 5.871830 3.444840 6.125463 4.887058 2.129260 43 H 2.452044 6.797023 11.099761 6.190828 6.710559 44 H 8.040149 6.362249 7.082365 4.626337 3.132084 45 H 4.433534 8.668768 12.662244 7.058657 7.992162 46 H 4.901231 7.412123 10.154358 3.969103 5.991610 47 H 6.775763 10.824208 14.525662 8.518805 9.656919 48 H 7.110882 9.867810 12.417633 6.219877 8.098893 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670801 12.634137 0.000000 10 C 3.222642 2.980635 4.501282 10.366708 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394839 1.545835 13 C 4.666823 3.413790 4.407094 11.812870 1.534895 14 C 3.026740 5.387655 7.028657 10.100157 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506865 4.293175 4.675514 12.903351 2.568647 17 C 5.500780 3.694420 4.729780 12.216773 2.550087 18 C 1.380419 6.004566 7.746932 6.860199 4.439605 19 C 6.837161 5.211067 5.222602 14.203281 3.858652 20 C 6.833222 4.715176 5.267837 13.572738 3.841501 21 C 6.035777 2.196547 1.321441 12.223749 3.607117 22 C 2.310345 6.499836 7.948103 7.763300 4.817950 23 C 7.385056 5.360197 5.476418 14.483161 4.324182 24 C 2.458987 6.711185 8.584836 5.385873 5.546771 25 C 6.394663 1.319648 1.353654 11.696616 4.131092 26 C 3.742798 7.899346 9.661410 4.826412 6.834965 27 C 2.834355 6.492459 8.547536 4.827817 5.598393 28 C 4.877159 8.749877 10.577849 3.505768 7.930682 29 C 4.217641 7.498839 9.567403 3.506602 6.889055 30 C 5.070201 8.573669 10.537607 2.591244 7.957281 31 C 6.469863 9.704570 11.673139 1.157465 9.278294 32 H 3.325008 4.972103 6.096207 10.932757 2.140262 33 H 2.945198 2.741993 4.156930 9.416527 2.159467 34 H 4.039386 3.306868 3.916439 11.073481 2.190108 35 H 2.798505 5.294895 7.175589 9.317538 2.829825 36 H 4.063077 5.511922 6.989041 11.063081 2.770564 37 H 3.260640 6.391976 7.985923 10.147345 3.500255 38 H 3.785165 1.939528 4.073109 9.695232 1.941838 39 H 5.283143 3.548272 4.969618 11.525019 2.716205 40 H 7.563692 6.044640 5.772684 15.036530 4.718822 41 H 7.581040 5.292645 5.856666 13.993381 4.713444 42 H 6.381441 3.225870 2.149558 12.822536 4.015815 43 H 3.352698 7.361568 8.691943 7.729668 5.837564 44 H 7.104135 2.100440 2.149791 11.865724 4.966004 45 H 4.102063 8.321305 9.927710 5.627697 7.128955 46 H 2.454159 5.734735 7.876276 5.645876 4.812120 47 H 5.842128 9.705197 11.457075 3.487609 8.911062 48 H 4.846324 7.621418 9.751920 3.488861 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442299 5.911484 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906919 2.534533 3.630148 6.128944 5.435022 22 C 3.915957 4.588354 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557894 7.046799 5.336506 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168891 6.702291 8.340928 6.600394 4.727597 27 C 5.221935 5.789629 7.053479 5.390246 4.121436 28 C 7.359262 7.823429 9.441745 7.676892 5.974097 29 C 6.582508 7.054509 8.321389 6.660293 5.505286 30 C 7.540191 7.980317 9.436512 7.705974 6.302365 31 C 8.919210 9.304563 10.739038 9.017141 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234386 3.119114 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075878 3.422148 5.617404 6.451576 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097119 2.872669 3.943429 6.407549 5.614298 43 H 4.949953 5.468411 7.200700 5.791723 3.496113 44 H 6.495969 4.465831 5.024070 7.292691 6.998828 45 H 6.352817 6.887941 8.610019 6.898643 4.855075 46 H 4.569966 5.179273 6.204796 4.639652 3.714096 47 H 8.297602 8.730608 10.426658 8.647363 6.869665 48 H 7.045082 7.476963 8.566699 6.994265 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827456 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761332 4.310910 6.813598 4.518753 4.991482 22 C 6.653452 7.303323 1.365162 8.000748 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807557 1.474510 9.259002 9.174060 25 C 4.884930 4.335533 7.259156 5.552324 5.060301 26 C 9.119628 9.163918 2.508819 10.482842 10.526054 27 C 8.102180 7.584424 2.482817 9.406183 8.956628 28 C 10.312638 10.156692 3.777598 11.669496 11.532987 29 C 9.421280 8.751565 3.760971 10.708811 10.114359 30 C 10.451522 9.975821 4.268980 11.775846 11.350082 31 C 11.800741 11.197004 5.702742 13.111171 12.562358 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886229 4.123277 4.772274 4.158204 5.112105 35 H 4.556615 3.852613 4.095673 5.578574 5.003823 36 H 3.369191 3.012596 5.347120 4.151960 3.854504 37 H 4.537841 4.636413 4.297593 5.499076 5.579845 38 H 4.018977 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700249 4.808451 7.077988 4.385749 5.369803 43 H 7.572999 8.342653 2.208949 8.908594 9.588879 44 H 5.769256 4.883563 7.970890 6.332161 5.513939 45 H 9.243960 9.555126 2.738251 10.607673 10.889876 46 H 7.337892 6.623289 2.669538 8.598770 7.985535 47 H 11.244598 11.186994 4.651642 12.609343 12.561420 48 H 9.757898 8.831082 4.627893 10.992477 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878588 0.000000 23 C 5.059406 8.842053 0.000000 24 C 7.796842 2.536422 9.799522 0.000000 25 C 2.090657 7.685057 5.603405 7.941569 0.000000 26 C 8.858015 3.024205 11.097965 1.399388 9.079904 27 C 7.926413 3.767809 9.757176 1.398642 7.711938 28 C 9.884304 4.405457 12.201772 2.419770 9.893007 29 C 9.055979 4.948762 10.991056 2.419813 8.649347 30 C 9.976870 5.208546 12.156853 2.794630 9.699901 31 C 11.201758 6.618674 13.431961 4.228409 10.773464 32 H 4.947220 4.215793 4.824630 5.691174 6.037784 33 H 3.195664 3.839067 6.118456 4.637745 3.873897 34 H 2.645965 4.605475 5.097895 6.031640 4.138473 35 H 6.406644 4.861295 5.736619 4.900055 6.528371 36 H 6.159569 5.777531 4.329358 6.398920 6.583053 37 H 7.008453 4.625875 5.935974 5.362747 7.594564 38 H 3.697149 5.684937 5.120543 5.623548 3.160193 39 H 4.698341 7.295133 3.367642 7.440012 4.283000 40 H 5.025321 8.494586 2.159903 9.968123 6.297056 41 H 5.777240 9.439751 2.140102 9.853655 5.528272 42 H 1.080585 6.936325 5.163059 8.177383 3.149564 43 H 7.617153 1.079287 9.813015 2.940813 8.493914 44 H 3.135119 8.509978 6.189967 8.513115 1.080679 45 H 9.031745 2.727613 11.339840 2.159958 9.481576 46 H 7.302307 4.030902 8.852346 2.142500 6.975229 47 H 10.748579 5.065559 13.191734 3.402125 10.819576 48 H 9.362561 5.889197 11.143589 3.402376 8.723557 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073276 7.518858 8.387846 33 H 5.731783 4.917620 6.823775 6.153560 7.008326 34 H 7.067709 6.470523 8.280233 7.775355 8.595843 35 H 6.224280 4.701965 7.166600 5.886433 7.024685 36 H 7.680929 6.375558 8.741100 7.614163 8.715066 37 H 6.504488 5.571606 7.605646 6.821241 7.746797 38 H 6.955618 5.255131 7.803165 6.327456 7.532593 39 H 8.826256 7.037801 9.711301 8.112411 9.396689 40 H 11.132486 10.224387 12.368129 11.554372 12.564773 41 H 11.230630 9.507900 12.165844 10.588781 11.876849 42 H 9.167944 8.470862 10.274696 9.656051 10.499821 43 H 2.913648 4.308258 4.247042 5.307078 5.284608 44 H 9.651646 8.133034 10.353600 8.948733 10.033900 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327266 3.265165 0.000000 34 H 9.959629 2.608902 1.777350 0.000000 35 H 8.271469 3.056879 4.254526 4.738788 0.000000 36 H 9.999294 2.498746 4.718844 4.533597 1.773681 37 H 9.061965 2.475384 4.855802 4.874970 1.772259 38 H 8.700249 4.038326 2.603663 3.470057 3.477680 39 H 10.548641 4.311492 4.531879 4.585638 3.549691 40 H 13.927014 4.477942 6.132911 4.635489 6.447295 41 H 13.026645 5.789063 6.596795 6.113126 5.568039 42 H 11.771205 4.910172 3.575965 2.545160 6.840904 43 H 6.623868 5.149574 4.681487 5.390043 5.915652 44 H 11.009821 6.969151 4.770590 5.190582 7.126344 45 H 4.580014 6.836088 5.939927 7.091089 6.682253 46 H 4.595033 5.574950 4.423362 5.960521 3.854249 47 H 2.673218 8.949862 7.714403 9.121541 8.182238 48 H 2.673265 8.047485 6.637780 8.294702 6.107506 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955243 6.143329 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428780 7.184707 4.526897 5.369512 4.672746 43 H 6.811777 5.584842 6.680564 8.355613 9.334178 44 H 7.266026 8.341989 3.683773 4.666419 7.111655 45 H 7.984705 6.706402 7.484897 9.329381 11.167912 46 H 5.552132 4.969951 4.337105 6.019848 9.470246 47 H 9.723128 8.513982 8.835239 10.768345 13.269630 48 H 7.863749 7.240231 6.406037 8.085240 11.896557 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601759 0.000000 44 H 5.792655 4.165204 9.321244 0.000000 45 H 11.664992 9.218113 2.253676 10.135908 0.000000 46 H 8.490697 7.914049 4.778578 7.370093 4.288527 47 H 13.215803 11.090493 4.696741 11.287940 2.452413 48 H 10.533786 10.054183 6.327488 8.902265 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992231758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1622 967. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000002901 -0.000002018 2 9 0.000000446 -0.000002166 -0.000000368 3 9 -0.000000230 0.000001316 0.000000370 4 8 -0.000000241 0.000001417 0.000000579 5 7 0.000000067 -0.000001145 0.000003170 6 7 0.000000116 -0.000000221 -0.000001426 7 7 -0.000000031 0.000000361 0.000003475 8 7 0.000000219 -0.000001181 0.000005063 9 7 -0.000000241 0.000002222 -0.000000692 10 6 -0.000000012 0.000000081 0.000000133 11 6 0.000000104 -0.000000380 -0.000001530 12 6 0.000000207 -0.000001275 0.000001307 13 6 -0.000000055 0.000000414 0.000000312 14 6 -0.000000111 0.000001013 -0.000002616 15 6 0.000000232 -0.000001031 -0.000001612 16 6 0.000000085 -0.000000723 -0.000000066 17 6 -0.000000431 0.000001881 0.000000479 18 6 0.000000298 -0.000001129 -0.000001528 19 6 0.000000074 -0.000000458 -0.000000049 20 6 -0.000000436 0.000002202 0.000000620 21 6 0.000000095 -0.000001367 0.000003617 22 6 0.000000555 -0.000002653 -0.000001987 23 6 -0.000000226 0.000001007 0.000000340 24 6 0.000000096 -0.000000455 -0.000001397 25 6 -0.000000601 0.000000578 0.000005200 26 6 0.000000327 -0.000001189 -0.000001688 27 6 -0.000000144 0.000001021 -0.000000943 28 6 0.000000181 -0.000000449 -0.000001704 29 6 -0.000000120 0.000001675 -0.000000608 30 6 0.000000005 0.000000960 -0.000001064 31 6 -0.000000725 0.000001489 -0.000000603 32 1 0.000000283 -0.000001253 -0.000001865 33 1 0.000000243 -0.000001337 0.000001353 34 1 0.000000394 -0.000002293 0.000000979 35 1 -0.000000282 0.000001919 -0.000002301 36 1 -0.000000198 0.000001470 -0.000002600 37 1 0.000000004 0.000000654 -0.000003814 38 1 -0.000000353 0.000001479 0.000001717 39 1 -0.000000540 0.000002779 0.000000773 40 1 0.000000280 -0.000001367 -0.000000245 41 1 -0.000000653 0.000003338 0.000000872 42 1 0.000000448 -0.000002807 0.000003472 43 1 0.000000737 -0.000003564 -0.000002157 44 1 -0.000000387 0.000001133 0.000005847 45 1 0.000000512 -0.000002376 -0.000002114 46 1 -0.000000304 0.000001644 -0.000000652 47 1 0.000000242 -0.000001184 -0.000001754 48 1 -0.000000563 0.000002853 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000092 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 4.46D-11 DEPred=-1.35D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.96740982D-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: 0.47697 0.52303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 -0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 -0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 0.00000 1.97267 A17 1.85475 -0.00000 -0.00000 -0.00000 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1.98287 -0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11016 -0.00000 -0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18981 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 -0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 0.00000 -0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 0.00000 -0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 -0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 -0.00000 0.00000 2.24992 A60 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 -0.00000 0.00000 -0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 0.00000 -0.00000 0.00000 0.00000 2.08649 A65 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 -0.00000 0.00000 -0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 -0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 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0.00000 -3.06437 D43 1.13275 -0.00000 -0.00000 0.00000 0.00000 1.13275 D44 -0.96918 0.00000 -0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 -0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 -0.00000 -0.00000 0.00000 0.00000 -3.03990 D47 1.14137 0.00000 -0.00000 0.00000 0.00000 1.14137 D48 -3.09425 -0.00000 -0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 -0.00000 0.00000 -0.00000 0.05213 D50 1.13064 -0.00000 -0.00000 0.00000 -0.00000 1.13064 D51 -2.00616 -0.00000 -0.00000 -0.00000 -0.00000 -2.00616 D52 -0.98712 0.00000 -0.00000 0.00000 -0.00000 -0.98712 D53 2.15926 0.00000 -0.00000 -0.00000 -0.00000 2.15926 D54 1.12534 -0.00000 -0.00000 -0.00000 -0.00000 1.12534 D55 -0.97769 -0.00000 -0.00000 -0.00000 -0.00000 -0.97769 D56 -3.06678 -0.00000 -0.00000 -0.00000 -0.00000 -3.06678 D57 -1.07383 0.00000 -0.00000 -0.00000 -0.00000 -1.07384 D58 3.10631 0.00000 -0.00000 -0.00000 -0.00000 3.10631 D59 1.01722 0.00000 -0.00000 -0.00000 -0.00000 1.01722 D60 -3.11874 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 -0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00776 D85 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D89 -3.03202 -0.00000 -0.00000 0.00000 -0.00000 -3.03203 D90 0.11026 -0.00000 -0.00000 -0.00000 -0.00000 0.11025 D91 0.11478 -0.00000 -0.00001 -0.00000 -0.00001 0.11478 D92 -3.02612 -0.00000 -0.00001 -0.00000 -0.00001 -3.02613 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.484034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742077 2.564963 2 9 0 -3.544093 -1.096313 1.742067 3 9 0 -7.012064 -1.095462 -1.396302 4 8 0 -0.865233 0.259266 -1.277709 5 7 0 -2.115873 2.041383 0.698008 6 7 0 1.541444 -1.027592 0.241457 7 7 0 -1.825207 2.732966 -0.428556 8 7 0 -3.466578 3.760629 0.715343 9 7 0 8.631466 0.989067 -1.646313 10 6 0 -1.554564 -0.222010 -0.147394 11 6 0 -0.891108 -1.573624 0.259090 12 6 0 -1.418866 0.803653 1.001173 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807394 -2.533721 -0.931439 15 6 0 0.474804 -1.398863 0.874062 16 6 0 -3.958745 -0.882449 0.470408 17 6 0 -3.520399 -0.262418 -1.771217 18 6 0 2.647328 -0.984035 1.066490 19 6 0 -5.295153 -1.103964 0.198068 20 6 0 -4.854917 -0.471512 -2.097405 21 6 0 -3.096834 2.668745 1.361320 22 6 0 2.403782 -1.338303 2.362193 23 6 0 -5.719128 -0.888645 -1.101624 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662899 3.751177 -0.373872 26 6 0 5.124091 -0.627919 1.248154 27 6 0 4.002220 -0.102771 -0.818191 28 6 0 6.330490 -0.227881 0.702081 29 6 0 5.204164 0.298905 -1.375140 30 6 0 6.375558 0.238892 -0.615457 31 6 0 7.623709 0.653821 -1.186136 32 1 0 -1.536247 -2.013691 1.023189 33 1 0 -0.361593 1.030407 1.145498 34 1 0 -1.833008 0.414643 1.929555 35 1 0 -0.149579 -2.126541 -1.698746 36 1 0 -1.795148 -2.698592 -1.365872 37 1 0 -0.410387 -3.497913 -0.606858 38 1 0 -1.056858 1.213261 -1.356947 39 1 0 -2.821394 0.056163 -2.533926 40 1 0 -5.975928 -1.431728 0.973056 41 1 0 -5.224421 -0.316797 -3.103696 42 1 0 -3.499212 2.303509 2.295322 43 1 0 3.089956 -1.379081 3.194277 44 1 0 -2.689077 4.508821 -1.144039 45 1 0 5.108155 -0.995882 2.267411 46 1 0 3.089259 -0.058963 -1.398337 47 1 0 7.239661 -0.278064 1.289786 48 1 0 5.240073 0.660322 -2.396335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736616 4.677198 0.000000 4 O 4.623208 4.258279 6.295466 0.000000 5 N 5.099207 3.602085 6.180503 2.939983 0.000000 6 N 2.557090 5.302758 8.709153 3.123453 4.796146 7 N 5.967295 4.725416 6.518963 2.786001 1.353485 8 N 7.173814 4.964883 6.372687 4.795706 2.186438 9 N 9.345741 12.809144 15.783782 9.531829 11.050271 10 C 3.869021 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690734 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912642 14 C 3.907788 4.086967 6.386127 2.814965 5.029791 15 C 1.746878 4.122682 7.829419 3.029061 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229182 9.969033 4.402176 5.654823 19 C 6.521441 2.334567 2.343047 4.864207 4.500108 20 C 7.398972 4.104898 2.352476 4.138058 4.650951 21 C 5.973854 3.810601 6.091204 4.213088 1.340094 22 C 1.716314 5.985009 10.141174 5.146608 5.883797 23 C 7.483052 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608315 11.130765 5.192949 6.600620 25 C 7.102597 5.362077 6.591700 4.030133 2.090827 26 C 4.703768 8.694870 12.429723 6.560418 7.735950 27 C 4.972217 8.030498 11.074028 4.902481 6.657877 28 C 6.076777 9.967103 13.534388 7.478991 8.745892 29 C 6.288667 9.391252 12.295565 6.070308 7.804941 30 C 6.760815 10.283004 13.476596 7.271041 8.779440 31 C 8.190625 11.677207 14.741439 8.498600 10.016726 32 H 2.769236 2.321597 6.056538 3.303139 4.109177 33 H 3.306473 3.873905 7.430264 2.592343 2.073600 34 H 3.422985 2.290405 6.337537 3.353696 2.059856 35 H 4.374093 4.941992 6.946099 2.526164 5.194452 36 H 4.778497 3.909653 5.457761 3.101844 5.179752 37 H 3.805955 4.594045 7.069451 3.843608 5.940973 38 H 5.231916 4.596124 6.387192 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333645 3.858011 40 H 6.916777 2.572489 2.607779 5.834776 5.199824 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871827 3.444836 6.125457 4.887057 2.129260 43 H 2.452044 6.797020 11.099760 6.190828 6.710558 44 H 8.040148 6.362248 7.082361 4.626337 3.132084 45 H 4.433534 8.668765 12.662244 7.058657 7.992158 46 H 4.901231 7.412125 10.154362 3.969109 5.991621 47 H 6.775762 10.824206 14.525662 8.518806 9.656917 48 H 7.110882 9.867812 12.417637 6.219882 8.098903 6 7 8 9 10 6 N 0.000000 7 N 5.091665 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670807 12.634146 0.000000 10 C 3.222643 2.980635 4.501281 10.366709 0.000000 11 C 2.493145 4.460059 5.940999 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394841 1.545835 13 C 4.666823 3.413790 4.407091 11.812872 1.534895 14 C 3.026739 5.387656 7.028656 10.100156 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506865 4.293175 4.675510 12.903352 2.568647 17 C 5.500782 3.694420 4.729776 12.216777 2.550087 18 C 1.380420 6.004568 7.746934 6.860199 4.439605 19 C 6.837161 5.211066 5.222597 14.203282 3.858652 20 C 6.833223 4.715175 5.267832 13.572741 3.841501 21 C 6.035779 2.196546 1.321441 12.223755 3.607116 22 C 2.310345 6.499836 7.948104 7.763299 4.817950 23 C 7.385057 5.360196 5.476413 14.483163 4.324182 24 C 2.458987 6.711188 8.584840 5.385873 5.546772 25 C 6.394666 1.319648 1.353653 11.696625 4.131091 26 C 3.742798 7.899346 9.661410 4.826412 6.834965 27 C 2.834354 6.492467 8.547545 4.827817 5.598396 28 C 4.877159 8.749878 10.577851 3.505767 7.930683 29 C 4.217641 7.498849 9.567414 3.506602 6.889058 30 C 5.070201 8.573674 10.537614 2.591244 7.957283 31 C 6.469863 9.704576 11.673147 1.157465 9.278295 32 H 3.325008 4.972104 6.096205 10.932757 2.140262 33 H 2.945199 2.741992 4.156931 9.416529 2.159467 34 H 4.039386 3.306868 3.916439 11.073482 2.190109 35 H 2.798505 5.294895 7.175589 9.317537 2.829825 36 H 4.063077 5.511922 6.989039 11.063080 2.770564 37 H 3.260639 6.391976 7.985922 10.147342 3.500255 38 H 3.785167 1.939529 4.073109 9.695237 1.941837 39 H 5.283145 3.548273 4.969615 11.525023 2.716206 40 H 7.563692 6.044640 5.772679 15.036531 4.718822 41 H 7.581042 5.292644 5.856661 13.993385 4.713444 42 H 6.381442 3.225870 2.149558 12.822541 4.015814 43 H 3.352698 7.361568 8.691943 7.729668 5.837563 44 H 7.104138 2.100440 2.149791 11.865734 4.966003 45 H 4.102064 8.321302 9.927707 5.627697 7.128954 46 H 2.454159 5.734747 7.876289 5.645876 4.812124 47 H 5.842128 9.705196 11.457075 3.487609 8.911061 48 H 4.846324 7.621430 9.751934 3.488861 7.211334 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906918 2.534533 3.630145 6.128943 5.435022 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557895 7.046799 5.336505 3.586237 25 C 5.647424 3.482279 4.228028 6.576757 6.158363 26 C 6.168892 6.702289 8.340928 6.600396 4.727597 27 C 5.221935 5.789634 7.053482 5.390244 4.121436 28 C 7.359263 7.823429 9.441745 7.676893 5.974097 29 C 6.582508 7.054513 8.321391 6.660291 5.505286 30 C 7.540191 7.980319 9.436514 7.705973 6.302365 31 C 8.919210 9.304565 10.739040 9.017139 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830493 4.234386 3.119113 35 H 2.165341 4.181708 3.547713 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420652 2.734207 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651255 4.959476 40 H 5.136660 5.075877 3.422148 5.617404 6.451575 41 H 5.627215 5.708556 3.420823 5.398479 7.033818 42 H 5.097117 2.872669 3.943426 6.407548 5.614298 43 H 4.949953 5.468409 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024068 7.292691 6.998829 45 H 6.352818 6.887937 8.610018 6.898646 4.855076 46 H 4.569966 5.179280 6.204800 4.639647 3.714095 47 H 8.297602 8.730606 10.426658 8.647365 6.869665 48 H 7.045082 7.476969 8.566702 6.994262 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761329 4.310906 6.813599 4.518749 4.991478 22 C 6.653451 7.303323 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908483 7.807559 1.474510 9.259002 9.174061 25 C 4.884928 4.335531 7.259159 5.552321 5.060298 26 C 9.119627 9.163919 2.508819 10.482841 10.526055 27 C 8.102182 7.584427 2.482817 9.406185 8.956631 28 C 10.312638 10.156694 3.777598 11.669496 11.532989 29 C 9.421282 8.751569 3.760971 10.708813 10.114362 30 C 10.451523 9.975824 4.268980 11.775847 11.350084 31 C 11.800743 11.197007 5.702742 13.111172 12.562361 32 H 2.730160 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621854 5.458313 5.741267 34 H 2.886229 4.123278 4.772273 4.158205 5.112105 35 H 4.556615 3.852614 4.095673 5.578575 5.003824 36 H 3.369192 3.012597 5.347120 4.151961 3.854505 37 H 4.537841 4.636414 4.297593 5.499076 5.579846 38 H 4.018977 2.901428 4.941877 5.074519 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700244 4.808448 7.077988 4.385744 5.369798 43 H 7.572998 8.342653 2.208949 8.908592 9.588879 44 H 5.769254 4.883562 7.970893 6.332159 5.513936 45 H 9.243959 9.555126 2.738251 10.607671 10.889876 46 H 7.337895 6.623293 2.669538 8.598773 7.985539 47 H 11.244597 11.186996 4.651642 12.609342 12.561421 48 H 9.757901 8.831087 4.627893 10.992480 10.162639 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059402 8.842052 0.000000 24 C 7.796845 2.536422 9.799523 0.000000 25 C 2.090657 7.685058 5.603401 7.941574 0.000000 26 C 8.858015 3.024205 11.097965 1.399388 9.079905 27 C 7.926421 3.767810 9.757178 1.398642 7.711948 28 C 9.884305 4.405457 12.201773 2.419770 9.893009 29 C 9.055988 4.948763 10.991059 2.419813 8.649358 30 C 9.976876 5.208546 12.156855 2.794630 9.699908 31 C 11.201764 6.618674 13.431963 4.228409 10.773472 32 H 4.947219 4.215793 4.824629 5.691174 6.037783 33 H 3.195665 3.839067 6.118455 4.637747 3.873898 34 H 2.645965 4.605472 5.097896 6.031640 4.138473 35 H 6.406644 4.861296 5.736620 4.900055 6.528371 36 H 6.159567 5.777532 4.329359 6.398920 6.583052 37 H 7.008452 4.625876 5.935975 5.362747 7.594564 38 H 3.697149 5.684937 5.120542 5.623551 3.160193 39 H 4.698339 7.295134 3.367642 7.440015 4.282999 40 H 5.025317 8.494584 2.159903 9.968123 6.297053 41 H 5.777236 9.439751 2.140102 9.853658 5.528268 42 H 1.080585 6.936324 5.163053 8.177386 3.149564 43 H 7.617152 1.079287 9.813014 2.940813 8.493914 44 H 3.135119 8.509979 6.189963 8.513120 1.080679 45 H 9.031741 2.727613 11.339839 2.159958 9.481573 46 H 7.302318 4.030903 8.852349 2.142500 6.975243 47 H 10.748578 5.065559 13.191734 3.402125 10.819576 48 H 9.362572 5.889197 11.143593 3.402376 8.723572 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452586 2.452731 1.433779 32 H 6.806694 6.141410 8.073276 7.518858 8.387846 33 H 5.731781 4.917625 6.823774 6.153565 7.008328 34 H 7.067706 6.470526 8.280231 7.775358 8.595843 35 H 6.224281 4.701962 7.166602 5.886431 7.024685 36 H 7.680930 6.375556 8.741101 7.614161 8.715066 37 H 6.504489 5.571602 7.605647 6.821236 7.746795 38 H 6.955619 5.255138 7.803167 6.327462 7.532597 39 H 8.826258 7.037805 9.711303 8.112415 9.396692 40 H 11.132484 10.224388 12.368128 11.554374 12.564774 41 H 11.230632 9.507904 12.165846 10.588785 11.876853 42 H 9.167943 8.470869 10.274697 9.656058 10.499826 43 H 2.913648 4.308259 4.247042 5.307079 5.284609 44 H 9.651647 8.133045 10.353604 8.948746 10.033908 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327268 3.265166 0.000000 34 H 9.959630 2.608902 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738788 0.000000 36 H 9.999293 2.498745 4.718844 4.533597 1.773681 37 H 9.061962 2.475384 4.855802 4.874970 1.772259 38 H 8.700253 4.038326 2.603662 3.470057 3.477680 39 H 10.548645 4.311492 4.531879 4.585638 3.549693 40 H 13.927015 4.477941 6.132911 4.635489 6.447296 41 H 13.026649 5.789063 6.596795 6.113126 5.568041 42 H 11.771210 4.910170 3.575966 2.545160 6.840903 43 H 6.623868 5.149574 4.681487 5.390040 5.915653 44 H 11.009830 6.969151 4.770590 5.190582 7.126344 45 H 4.580013 6.836089 5.939923 7.091084 6.682257 46 H 4.595033 5.574949 4.423370 5.960527 3.854244 47 H 2.673218 8.949863 7.714400 9.121538 8.182240 48 H 2.673265 8.047485 6.637786 8.294706 6.107502 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163259 4.707229 2.416142 0.000000 40 H 4.955244 6.143329 6.051621 4.946092 0.000000 41 H 4.522487 6.287179 4.770827 2.497654 4.292754 42 H 6.428778 7.184705 4.526896 5.369509 4.672741 43 H 6.811777 5.584843 6.680565 8.355614 9.334176 44 H 7.266025 8.341989 3.683773 4.666418 7.111652 45 H 7.984708 6.706407 7.484896 9.329383 11.167910 46 H 5.552128 4.969943 4.337114 6.019853 9.470248 47 H 9.723129 8.513983 8.835240 10.768347 13.269628 48 H 7.863746 7.240224 6.406045 8.085245 11.896560 41 42 43 44 45 41 H 0.000000 42 H 6.244337 0.000000 43 H 10.484358 7.601758 0.000000 44 H 5.792652 4.165204 9.321245 0.000000 45 H 11.664994 9.218108 2.253675 10.135906 0.000000 46 H 8.490701 7.914059 4.778579 7.370108 4.288527 47 H 13.215805 11.090491 4.696741 11.287941 2.452413 48 H 10.533791 10.054193 6.327489 8.902281 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992414988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3499 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2259 2124. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000611 -0.000002948 -0.000002075 2 9 0.000000414 -0.000002145 -0.000000388 3 9 -0.000000256 0.000001306 0.000000361 4 8 -0.000000287 0.000001402 0.000000591 5 7 0.000000052 -0.000000840 0.000002833 6 7 0.000000089 -0.000000240 -0.000001392 7 7 -0.000000245 0.000000388 0.000003621 8 7 -0.000000035 -0.000000900 0.000005208 9 7 -0.000000495 0.000002166 -0.000000596 10 6 -0.000000031 0.000000097 0.000000190 11 6 0.000000110 -0.000000349 -0.000001485 12 6 0.000000174 -0.000001203 0.000001339 13 6 -0.000000100 0.000000406 0.000000203 14 6 -0.000000099 0.000000999 -0.000002640 15 6 0.000000252 -0.000000992 -0.000001596 16 6 0.000000134 -0.000000710 -0.000000070 17 6 -0.000000367 0.000001864 0.000000586 18 6 0.000000258 -0.000001146 -0.000001634 19 6 0.000000118 -0.000000445 0.000000017 20 6 -0.000000425 0.000002188 0.000000612 21 6 0.000000239 -0.000001803 0.000003896 22 6 0.000000576 -0.000002632 -0.000001935 23 6 -0.000000221 0.000001027 0.000000288 24 6 0.000000147 -0.000000443 -0.000001396 25 6 -0.000000103 0.000000215 0.000004900 26 6 0.000000274 -0.000001286 -0.000001715 27 6 -0.000000205 0.000001075 -0.000000881 28 6 0.000000139 -0.000000664 -0.000001361 29 6 -0.000000454 0.000001762 -0.000000741 30 6 -0.000000227 0.000000906 -0.000000993 31 6 0.000000046 0.000001721 -0.000000929 32 1 0.000000308 -0.000001242 -0.000001876 33 1 0.000000189 -0.000001348 0.000001358 34 1 0.000000406 -0.000002303 0.000000967 35 1 -0.000000288 0.000001914 -0.000002300 36 1 -0.000000186 0.000001475 -0.000002596 37 1 -0.000000004 0.000000658 -0.000003811 38 1 -0.000000327 0.000001500 0.000001708 39 1 -0.000000550 0.000002759 0.000000783 40 1 0.000000259 -0.000001364 -0.000000242 41 1 -0.000000663 0.000003326 0.000000860 42 1 0.000000401 -0.000002771 0.000003509 43 1 0.000000752 -0.000003561 -0.000002146 44 1 -0.000000422 0.000001202 0.000005827 45 1 0.000000537 -0.000002425 -0.000002160 46 1 -0.000000280 0.000001699 -0.000000625 47 1 0.000000321 -0.000001227 -0.000001777 48 1 -0.000000535 0.000002935 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000032 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -5.82D-11 DEPred=-9.48D-12 R= 6.14D+00 Trust test= 6.14D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.42836394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85999 0.14001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 -0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 -0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 -0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 -0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 -0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 -0.00000 0.00000 0.00000 1.89008 A36 1.98287 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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 0.000006 0.000004 NO Predicted change in Energy=-1.937997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742085 2.564961 2 9 0 -3.544094 -1.096312 1.742068 3 9 0 -7.012066 -1.095462 -1.396299 4 8 0 -0.865234 0.259261 -1.277712 5 7 0 -2.115868 2.041383 0.698005 6 7 0 1.541442 -1.027593 0.241457 7 7 0 -1.825204 2.732962 -0.428562 8 7 0 -3.466564 3.760636 0.715343 9 7 0 8.631461 0.989079 -1.646309 10 6 0 -1.554564 -0.222013 -0.147395 11 6 0 -0.891109 -1.573627 0.259090 12 6 0 -1.418864 0.803651 1.001171 13 6 0 -3.034125 -0.459189 -0.479891 14 6 0 -0.807396 -2.533725 -0.931439 15 6 0 0.474802 -1.398867 0.874061 16 6 0 -3.958746 -0.882448 0.470410 17 6 0 -3.520401 -0.262421 -1.771217 18 6 0 2.647327 -0.984037 1.066490 19 6 0 -5.295154 -1.103962 0.198070 20 6 0 -4.854919 -0.471514 -2.097404 21 6 0 -3.096823 2.668751 1.361320 22 6 0 2.403781 -1.338309 2.362192 23 6 0 -5.719129 -0.888645 -1.101622 24 6 0 3.943461 -0.568810 0.499214 25 6 0 -2.662890 3.751178 -0.373875 26 6 0 5.124089 -0.627920 1.248154 27 6 0 4.002217 -0.102767 -0.818190 28 6 0 6.330488 -0.227879 0.702083 29 6 0 5.204160 0.298913 -1.375137 30 6 0 6.375554 0.238898 -0.615455 31 6 0 7.623705 0.653831 -1.186133 32 1 0 -1.536249 -2.013693 1.023188 33 1 0 -0.361591 1.030403 1.145495 34 1 0 -1.833006 0.414642 1.929553 35 1 0 -0.149580 -2.126545 -1.698745 36 1 0 -1.795150 -2.698594 -1.365873 37 1 0 -0.410391 -3.497917 -0.606857 38 1 0 -1.056858 1.213257 -1.356950 39 1 0 -2.821395 0.056159 -2.533926 40 1 0 -5.975929 -1.431725 0.973059 41 1 0 -5.224423 -0.316801 -3.103695 42 1 0 -3.499198 2.303519 2.295324 43 1 0 3.089955 -1.379089 3.194275 44 1 0 -2.689067 4.508821 -1.144044 45 1 0 5.108154 -0.995886 2.267410 46 1 0 3.089256 -0.058959 -1.398335 47 1 0 7.239658 -0.278062 1.289787 48 1 0 5.240069 0.660332 -2.396331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623210 4.258279 6.295466 0.000000 5 N 5.099210 3.602086 6.180506 2.939983 0.000000 6 N 2.557090 5.302757 8.709153 3.123452 4.796141 7 N 5.967298 4.725416 6.518963 2.786000 1.353485 8 N 7.173816 4.964888 6.372699 4.795708 2.186438 9 N 9.345741 12.809141 15.783781 9.531826 11.050260 10 C 3.869023 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690737 2.945401 6.374826 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912644 14 C 3.907786 4.086969 6.386127 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029062 4.310208 16 C 5.222993 1.354544 3.585071 3.732191 3.463638 17 C 6.261882 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229181 9.969032 4.402176 5.654819 19 C 6.521440 2.334567 2.343047 4.864207 4.500110 20 C 7.398973 4.104898 2.352476 4.138058 4.650953 21 C 5.973856 3.810606 6.091214 4.213090 1.340094 22 C 1.716314 5.985008 10.141173 5.146609 5.883797 23 C 7.483051 3.586151 1.342122 4.990892 4.980684 24 C 3.981810 7.608313 11.130764 5.192948 6.600614 25 C 7.102599 5.362079 6.591707 4.030133 2.090827 26 C 4.703768 8.694868 12.429722 6.560417 7.735944 27 C 4.972217 8.030495 11.074027 4.902479 6.657867 28 C 6.076777 9.967101 13.534388 7.478990 8.745885 29 C 6.288667 9.391249 12.295564 6.070305 7.804930 30 C 6.760815 10.283001 13.476595 7.271039 8.779430 31 C 8.190625 11.677204 14.741438 8.498597 10.016715 32 H 2.769236 2.321598 6.056536 3.303139 4.109178 33 H 3.306476 3.873905 7.430265 2.592344 2.073600 34 H 3.422988 2.290404 6.337536 3.353696 2.059856 35 H 4.374090 4.941994 6.946101 2.526164 5.194452 36 H 4.778495 3.909656 5.457762 3.101842 5.179752 37 H 3.805952 4.594045 7.069450 3.843607 5.940973 38 H 5.231918 4.596125 6.387193 0.976271 2.455633 39 H 6.478655 4.487161 4.492454 2.333644 3.858013 40 H 6.916777 2.572489 2.607778 5.834776 5.199827 41 H 8.356736 5.187733 2.591753 4.761155 5.447666 42 H 5.871829 3.444845 6.125471 4.887059 2.129260 43 H 2.452044 6.797019 11.099759 6.190830 6.710559 44 H 8.040151 6.362250 7.082368 4.626337 3.132084 45 H 4.433534 8.668763 12.662243 7.058657 7.992154 46 H 4.901231 7.412122 10.154361 3.969106 5.991610 47 H 6.775762 10.824204 14.525662 8.518805 9.656910 48 H 7.110882 9.867809 12.417636 6.219878 8.098890 6 7 8 9 10 6 N 0.000000 7 N 5.091660 0.000000 8 N 6.944914 2.249154 0.000000 9 N 7.609139 10.670795 12.634126 0.000000 10 C 3.222642 2.980634 4.501283 10.366706 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559572 12 C 3.562868 2.435465 3.608121 10.394833 1.545835 13 C 4.666823 3.413789 4.407098 11.812870 1.534895 14 C 3.026741 5.387654 7.028659 10.100159 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506865 4.293175 4.675518 12.903350 2.568647 17 C 5.500781 3.694420 4.729785 12.216775 2.550087 18 C 1.380419 6.004565 7.746928 6.860199 4.439604 19 C 6.837160 5.211066 5.222607 14.203280 3.858652 20 C 6.833223 4.715176 5.267843 13.572740 3.841501 21 C 6.035773 2.196547 1.321441 12.223738 3.607118 22 C 2.310345 6.499836 7.948101 7.763300 4.817950 23 C 7.385057 5.360197 5.476425 14.483162 4.324182 24 C 2.458987 6.711182 8.584829 5.385873 5.546770 25 C 6.394661 1.319648 1.353653 11.696608 4.131092 26 C 3.742798 7.899341 9.661399 4.826413 6.834964 27 C 2.834354 6.492457 8.547531 4.827817 5.598393 28 C 4.877159 8.749871 10.577838 3.505768 7.930681 29 C 4.217641 7.498837 9.567397 3.506602 6.889054 30 C 5.070201 8.573664 10.537597 2.591244 7.957280 31 C 6.469863 9.704565 11.673128 1.157465 9.278293 32 H 3.325009 4.972103 6.096209 10.932758 2.140262 33 H 2.945194 2.741993 4.156929 9.416520 2.159467 34 H 4.039383 3.306868 3.916439 11.073475 2.190108 35 H 2.798506 5.294894 7.175591 9.317540 2.829826 36 H 4.063078 5.511920 6.989044 11.063083 2.770564 37 H 3.260642 6.391975 7.985925 10.147348 3.500255 38 H 3.785164 1.939527 4.073110 9.695231 1.941837 39 H 5.283145 3.548272 4.969622 11.525022 2.716205 40 H 7.563691 6.044640 5.772689 15.036529 4.718822 41 H 7.581042 5.292645 5.856672 13.993385 4.713444 42 H 6.381436 3.225870 2.149558 12.822524 4.015817 43 H 3.352698 7.361570 8.691941 7.729668 5.837564 44 H 7.104132 2.100440 2.149791 11.865716 4.966004 45 H 4.102064 8.321299 9.927698 5.627697 7.128954 46 H 2.454159 5.734736 7.876275 5.645876 4.812120 47 H 5.842128 9.705190 11.457062 3.487609 8.911060 48 H 4.846324 7.621416 9.751915 3.488861 7.211330 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823990 4.481738 17 C 3.571356 3.638558 1.393810 3.636543 4.924496 18 C 3.676961 4.442297 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843551 5.816901 20 C 4.741256 4.799343 2.435528 4.689843 6.172157 21 C 4.906920 2.534533 3.630152 6.128946 5.435021 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943722 5.557890 7.046798 5.336507 3.586237 25 C 5.647424 3.482279 4.228031 6.576758 6.158362 26 C 6.168892 6.702285 8.340927 6.600397 4.727597 27 C 5.221934 5.789627 7.053480 5.390246 4.121436 28 C 7.359263 7.823424 9.441744 7.676895 5.974097 29 C 6.582508 7.054505 8.321389 6.660294 5.505286 30 C 7.540191 7.980312 9.436512 7.705976 6.302365 31 C 8.919210 9.304558 10.739038 9.017142 7.717822 32 H 1.092570 2.819874 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583521 34 H 2.762396 1.088455 2.830492 4.234386 3.119112 35 H 2.165341 4.181708 3.547715 1.089622 2.745670 36 H 2.173325 4.243843 2.708312 1.091592 3.443731 37 H 2.164219 4.701729 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734208 3.779307 3.761194 39 H 3.766052 3.875920 2.128356 3.651254 4.959476 40 H 5.136660 5.075878 3.422148 5.617406 6.451575 41 H 5.627215 5.708557 3.420823 5.398479 7.033817 42 H 5.097121 2.872669 3.943434 6.407553 5.614297 43 H 4.949953 5.468410 7.200699 5.791723 3.496113 44 H 6.495969 4.465831 5.024071 7.292691 6.998828 45 H 6.352818 6.887935 8.610018 6.898646 4.855076 46 H 4.569965 5.179272 6.204797 4.639650 3.714095 47 H 8.297603 8.730602 10.426657 8.647366 6.869666 48 H 7.045082 7.476961 8.566700 6.994265 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633689 6.827457 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761337 4.310914 6.813593 4.518758 4.991487 22 C 6.653450 7.303324 1.365162 8.000746 8.563181 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908482 7.807558 1.474510 9.259001 9.174061 25 C 4.884931 4.335535 7.259154 5.552326 5.060304 26 C 9.119626 9.163918 2.508820 10.482840 10.526055 27 C 8.102180 7.584426 2.482817 9.406183 8.956630 28 C 10.312637 10.156693 3.777598 11.669495 11.532988 29 C 9.421280 8.751568 3.760971 10.708811 10.114361 30 C 10.451521 9.975823 4.268980 11.775846 11.350084 31 C 11.800740 11.197006 5.702742 13.111170 12.562360 32 H 2.730159 3.848703 4.308639 3.954465 4.809364 33 H 4.129682 4.489620 3.621850 5.458313 5.741268 34 H 2.886228 4.123277 4.772270 4.158204 5.112105 35 H 4.556617 3.852615 4.095673 5.578577 5.003826 36 H 3.369193 3.012596 5.347120 4.151963 3.854505 37 H 4.537842 4.636413 4.297594 5.499077 5.579846 38 H 4.018978 2.901428 4.941876 5.074520 4.220426 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700255 4.808457 7.077982 4.385756 5.369809 43 H 7.572997 8.342654 2.208949 8.908592 9.588879 44 H 5.769257 4.883565 7.970888 6.332163 5.513941 45 H 9.243958 9.555126 2.738251 10.607670 10.889876 46 H 7.337893 6.623292 2.669538 8.598772 7.985538 47 H 11.244595 11.186995 4.651642 12.609341 12.561421 48 H 9.757898 8.831085 4.627893 10.992478 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059411 8.842052 0.000000 24 C 7.796835 2.536422 9.799522 0.000000 25 C 2.090657 7.685057 5.603407 7.941565 0.000000 26 C 8.858005 3.024205 11.097965 1.399388 9.079897 27 C 7.926408 3.767810 9.757177 1.398642 7.711936 28 C 9.884293 4.405457 12.201772 2.419770 9.892998 29 C 9.055973 4.948762 10.991058 2.419813 8.649343 30 C 9.976861 5.208546 12.156854 2.794630 9.699894 31 C 11.201748 6.618674 13.431962 4.228409 10.773456 32 H 4.947222 4.215793 4.824628 5.691174 6.037785 33 H 3.195663 3.839066 6.118456 4.637740 3.873897 34 H 2.645965 4.605473 5.097895 6.031636 4.138473 35 H 6.406646 4.861294 5.736622 4.900056 6.528372 36 H 6.159572 5.777531 4.329360 6.398921 6.583053 37 H 7.008455 4.625875 5.935975 5.362750 7.594564 38 H 3.697150 5.684938 5.120543 5.623548 3.160193 39 H 4.698345 7.295134 3.367642 7.440014 4.283003 40 H 5.025326 8.494584 2.159903 9.968122 6.297058 41 H 5.777246 9.439751 2.140102 9.853658 5.528275 42 H 1.080585 6.936321 5.163066 8.177375 3.149564 43 H 7.617150 1.079287 9.813014 2.940813 8.493914 44 H 3.135119 8.509978 6.189969 8.513112 1.080679 45 H 9.031733 2.727613 11.339839 2.159958 9.481567 46 H 7.302306 4.030903 8.852348 2.142500 6.975230 47 H 10.748566 5.065559 13.191733 3.402125 10.819566 48 H 9.362556 5.889197 11.143591 3.402376 8.723555 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518858 8.387846 33 H 5.731776 4.917616 6.823767 6.153556 7.008320 34 H 7.067703 6.470520 8.280227 7.775351 8.595837 35 H 6.224282 4.701965 7.166602 5.886434 7.024686 36 H 7.680931 6.375558 8.741102 7.614163 8.715068 37 H 6.504492 5.571607 7.605651 6.821243 7.746800 38 H 6.955617 5.255132 7.803163 6.327456 7.532592 39 H 8.826258 7.037804 9.711303 8.112414 9.396692 40 H 11.132483 10.224387 12.368127 11.554372 12.564772 41 H 11.230632 9.507904 12.165847 10.588785 11.876852 42 H 9.167933 8.470856 10.274683 9.656044 10.499811 43 H 2.913648 4.308259 4.247041 5.307078 5.284609 44 H 9.651639 8.133032 10.353593 8.948730 10.033893 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327259 3.265165 0.000000 34 H 9.959624 2.608903 1.777350 0.000000 35 H 8.271471 3.056879 4.254524 4.738788 0.000000 36 H 9.999295 2.498746 4.718843 4.533597 1.773681 37 H 9.061969 2.475384 4.855801 4.874970 1.772259 38 H 8.700248 4.038326 2.603663 3.470057 3.477680 39 H 10.548644 4.311491 4.531880 4.585638 3.549693 40 H 13.927013 4.477941 6.132911 4.635489 6.447298 41 H 13.026649 5.789062 6.596796 6.113126 5.568042 42 H 11.771194 4.910175 3.575963 2.545160 6.840907 43 H 6.623868 5.149574 4.681487 5.390042 5.915651 44 H 11.009814 6.969152 4.770590 5.190582 7.126344 45 H 4.580014 6.836089 5.939919 7.091082 6.682256 46 H 4.595033 5.574949 4.423361 5.960520 3.854247 47 H 2.673218 8.949863 7.714395 9.121534 8.182240 48 H 2.673265 8.047485 6.637776 8.294699 6.107506 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163256 4.707228 2.416142 0.000000 40 H 4.955246 6.143330 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770828 2.497655 4.292754 42 H 6.428785 7.184709 4.526898 5.369516 4.672753 43 H 6.811777 5.584842 6.680566 8.355615 9.334175 44 H 7.266025 8.341989 3.683773 4.666421 7.111657 45 H 7.984708 6.706408 7.484895 9.329383 11.167909 46 H 5.552130 4.969949 4.337107 6.019852 9.470246 47 H 9.723131 8.513987 8.835237 10.768346 13.269627 48 H 7.863748 7.240231 6.406038 8.085243 11.896558 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484359 7.601754 0.000000 44 H 5.792658 4.165204 9.321245 0.000000 45 H 11.664994 9.218099 2.253675 10.135900 0.000000 46 H 8.490701 7.914047 4.778578 7.370095 4.288527 47 H 13.215805 11.090478 4.696741 11.287930 2.452413 48 H 10.533791 10.054177 6.327488 8.902263 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2992111813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000002902 -0.000001983 2 9 0.000000432 -0.000002160 -0.000000378 3 9 -0.000000259 0.000001312 0.000000353 4 8 -0.000000258 0.000001436 0.000000592 5 7 0.000000121 -0.000000903 0.000002912 6 7 0.000000051 -0.000000324 -0.000001383 7 7 -0.000000093 0.000000456 0.000003709 8 7 -0.000000046 -0.000001063 0.000005086 9 7 -0.000000497 0.000002117 -0.000000588 10 6 -0.000000037 0.000000092 0.000000164 11 6 0.000000134 -0.000000398 -0.000001530 12 6 0.000000193 -0.000001233 0.000001324 13 6 -0.000000056 0.000000404 0.000000297 14 6 -0.000000117 0.000001029 -0.000002596 15 6 0.000000299 -0.000000965 -0.000001681 16 6 0.000000180 -0.000000705 -0.000000068 17 6 -0.000000404 0.000001875 0.000000506 18 6 0.000000321 -0.000001090 -0.000001569 19 6 0.000000018 -0.000000468 -0.000000076 20 6 -0.000000412 0.000002206 0.000000603 21 6 0.000000130 -0.000001632 0.000003749 22 6 0.000000554 -0.000002634 -0.000002008 23 6 -0.000000198 0.000000999 0.000000374 24 6 0.000000126 -0.000000447 -0.000001393 25 6 -0.000000267 0.000000324 0.000005005 26 6 0.000000204 -0.000001242 -0.000001747 27 6 -0.000000186 0.000001027 -0.000000806 28 6 0.000000156 -0.000000628 -0.000001406 29 6 -0.000000452 0.000001735 -0.000000782 30 6 -0.000000240 0.000000863 -0.000000931 31 6 0.000000065 0.000001772 -0.000000955 32 1 0.000000281 -0.000001268 -0.000001860 33 1 0.000000219 -0.000001353 0.000001345 34 1 0.000000401 -0.000002292 0.000000984 35 1 -0.000000285 0.000001912 -0.000002299 36 1 -0.000000203 0.000001466 -0.000002603 37 1 0.000000010 0.000000653 -0.000003818 38 1 -0.000000359 0.000001476 0.000001714 39 1 -0.000000556 0.000002787 0.000000773 40 1 0.000000281 -0.000001368 -0.000000240 41 1 -0.000000649 0.000003338 0.000000877 42 1 0.000000405 -0.000002806 0.000003486 43 1 0.000000737 -0.000003562 -0.000002141 44 1 -0.000000419 0.000001175 0.000005856 45 1 0.000000538 -0.000002404 -0.000002147 46 1 -0.000000283 0.000001691 -0.000000642 47 1 0.000000317 -0.000001211 -0.000001783 48 1 -0.000000513 0.000002910 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000053 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.05D-11 DEPred=-1.94D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.75637742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 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2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 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3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91215 -0.00000 0.00000 -0.00001 -0.00001 -0.91216 D31 1.25637 -0.00000 0.00000 -0.00001 -0.00001 1.25636 D32 -2.97869 -0.00000 0.00000 -0.00001 -0.00001 -2.97870 D33 -2.98154 -0.00000 0.00000 -0.00001 -0.00001 -2.98155 D34 -0.81302 -0.00000 0.00000 -0.00001 -0.00001 -0.81303 D35 1.23510 -0.00000 0.00000 -0.00001 -0.00001 1.23509 D36 1.18126 -0.00000 0.00000 -0.00001 -0.00001 1.18125 D37 -2.93341 -0.00000 0.00000 -0.00001 -0.00001 -2.93342 D38 -0.88528 -0.00000 0.00000 -0.00001 -0.00001 -0.88529 D39 1.16857 0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 -0.00000 0.00000 0.00001 0.00001 -0.91750 D41 -3.01943 -0.00000 0.00000 0.00000 0.00000 -3.01942 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13274 0.00000 0.00000 0.00001 0.00001 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95382 D46 -3.03990 -0.00000 0.00000 0.00001 0.00001 -3.03989 D47 1.14136 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000032 0.000004 NO Predicted change in Energy=-2.063936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742047 2.564971 2 9 0 -3.544099 -1.096326 1.742058 3 9 0 -7.012052 -1.095468 -1.396331 4 8 0 -0.865227 0.259288 -1.277691 5 7 0 -2.115892 2.041384 0.698029 6 7 0 1.541449 -1.027588 0.241457 7 7 0 -1.825222 2.732979 -0.428527 8 7 0 -3.466624 3.760609 0.715358 9 7 0 8.631481 0.989017 -1.646338 10 6 0 -1.554564 -0.222000 -0.147384 11 6 0 -0.891103 -1.573614 0.259095 12 6 0 -1.418877 0.803657 1.001190 13 6 0 -3.034119 -0.459182 -0.479892 14 6 0 -0.807388 -2.533707 -0.931438 15 6 0 0.474809 -1.398850 0.874065 16 6 0 -3.958745 -0.882455 0.470398 17 6 0 -3.520389 -0.262405 -1.771220 18 6 0 2.647334 -0.984024 1.066491 19 6 0 -5.295150 -1.103974 0.198049 20 6 0 -4.854904 -0.471503 -2.097417 21 6 0 -3.096873 2.668726 1.361332 22 6 0 2.403785 -1.338279 2.362197 23 6 0 -5.719118 -0.888648 -1.101644 24 6 0 3.943471 -0.568811 0.499209 25 6 0 -2.662929 3.751177 -0.373846 26 6 0 5.124095 -0.627895 1.248158 27 6 0 4.002232 -0.102809 -0.818208 28 6 0 6.330496 -0.227869 0.702080 29 6 0 5.204178 0.298855 -1.375162 30 6 0 6.375569 0.238866 -0.615472 31 6 0 7.623723 0.653783 -1.186157 32 1 0 -1.536241 -2.013685 1.023192 33 1 0 -0.361607 1.030418 1.145519 34 1 0 -1.833019 0.414640 1.929569 35 1 0 -0.149579 -2.126520 -1.698746 36 1 0 -1.795143 -2.698582 -1.365867 37 1 0 -0.410373 -3.497896 -0.606861 38 1 0 -1.056861 1.213282 -1.356926 39 1 0 -2.821381 0.056186 -2.533922 40 1 0 -5.975927 -1.431747 0.973031 41 1 0 -5.224402 -0.316782 -3.103709 42 1 0 -3.499256 2.303476 2.295326 43 1 0 3.089959 -1.379053 3.194281 44 1 0 -2.689109 4.508828 -1.144007 45 1 0 5.108155 -0.995827 2.267426 46 1 0 3.089275 -0.059020 -1.398359 47 1 0 7.239663 -0.278032 1.289791 48 1 0 5.240092 0.660243 -2.396367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736622 4.677199 0.000000 4 O 4.623195 4.258278 6.295466 0.000000 5 N 5.099193 3.602082 6.180499 2.939983 0.000000 6 N 2.557090 5.302766 8.709153 3.123452 4.796165 7 N 5.967279 4.725415 6.518961 2.786004 1.353484 8 N 7.173803 4.964870 6.372659 4.795703 2.186438 9 N 9.345743 12.809162 15.783779 9.531834 11.050320 10 C 3.869013 2.879703 5.666303 1.408693 2.480468 11 C 2.834101 3.076584 6.358857 2.392051 3.842002 12 C 3.690721 2.945401 6.374825 2.407523 1.452483 13 C 5.022096 2.367085 4.131424 2.420078 2.912639 14 C 3.907795 4.086958 6.386118 2.814970 5.029791 15 C 1.746879 4.122687 7.829420 3.029055 4.310212 16 C 5.222996 1.354545 3.585072 3.732190 3.463633 17 C 6.261879 3.610971 3.609189 2.750566 3.657491 18 C 2.535245 6.229193 9.969034 4.402170 5.654837 19 C 6.521446 2.334567 2.343047 4.864207 4.500104 20 C 7.398973 4.104897 2.352476 4.138058 4.650946 21 C 5.973843 3.810588 6.091182 4.213084 1.340094 22 C 1.716314 5.985018 10.141178 5.146596 5.883797 23 C 7.483055 3.586151 1.342122 4.990892 4.980677 24 C 3.981810 7.608327 11.130764 5.192947 6.600646 25 C 7.102582 5.362070 6.591685 4.030132 2.090827 26 C 4.703768 8.694880 12.429722 6.560410 7.735962 27 C 4.972218 8.030514 11.074026 4.902490 6.657927 28 C 6.076778 9.967115 13.534387 7.478987 8.745913 29 C 6.288668 9.391269 12.295563 6.070317 7.804996 30 C 6.760816 10.283020 13.476594 7.271044 8.779480 31 C 8.190627 11.677224 14.741437 8.498604 10.016771 32 H 2.769238 2.321596 6.056544 3.303139 4.109174 33 H 3.306457 3.873907 7.430264 2.592340 2.073600 34 H 3.422974 2.290408 6.337540 3.353696 2.059856 35 H 4.374102 4.941983 6.946082 2.526167 5.194453 36 H 4.778502 3.909638 5.457750 3.101857 5.179752 37 H 3.805966 4.594040 7.069447 3.843610 5.940973 38 H 5.231903 4.596123 6.387189 0.976271 2.455634 39 H 6.478651 4.487161 4.492454 2.333646 3.858009 40 H 6.916784 2.572488 2.607780 5.834775 5.199820 41 H 8.356736 5.187732 2.591753 4.761155 5.447659 42 H 5.871819 3.444818 6.125429 4.887051 2.129259 43 H 2.452043 6.797030 11.099764 6.190816 6.710556 44 H 8.040133 6.362242 7.082346 4.626338 3.132084 45 H 4.433534 8.668772 12.662245 7.058645 7.992154 46 H 4.901232 7.412144 10.154360 3.969127 5.991686 47 H 6.775763 10.824217 14.525661 8.518798 9.656930 48 H 7.110883 9.867832 12.417633 6.219897 8.098971 6 7 8 9 10 6 N 0.000000 7 N 5.091681 0.000000 8 N 6.944941 2.249154 0.000000 9 N 7.609139 10.670853 12.634218 0.000000 10 C 3.222649 2.980637 4.501275 10.366722 0.000000 11 C 2.493144 4.460061 5.940995 10.043772 1.559572 12 C 3.562890 2.435465 3.608121 10.394876 1.545835 13 C 4.666825 3.413790 4.407076 11.812879 1.534895 14 C 3.026734 5.387660 7.028647 10.100144 2.552841 15 C 1.294508 4.904987 6.494621 8.864854 2.558649 16 C 5.506870 4.293174 4.675493 12.903362 2.568646 17 C 5.500780 3.694420 4.729757 12.216775 2.550087 18 C 1.380420 6.004578 7.746956 6.860200 4.439608 19 C 6.837164 5.211065 5.222575 14.203289 3.858651 20 C 6.833220 4.715174 5.267808 13.572736 3.841500 21 C 6.035801 2.196546 1.321441 12.223820 3.607110 22 C 2.310344 6.499830 7.948110 7.763301 4.817946 23 C 7.385057 5.360195 5.476387 14.483163 4.324181 24 C 2.458987 6.711209 8.584876 5.385874 5.546778 25 C 6.394685 1.319648 1.353654 11.696686 4.131089 26 C 3.742799 7.899351 9.661433 4.826413 6.834966 27 C 2.834353 6.492517 8.547610 4.827818 5.598410 28 C 4.877160 8.749893 10.577887 3.505768 7.930686 29 C 4.217640 7.498903 9.567488 3.506603 6.889072 30 C 5.070201 8.573711 10.537673 2.591245 7.957293 31 C 6.469864 9.704619 11.673214 1.157465 9.278307 32 H 3.325008 4.972104 6.096197 10.932757 2.140262 33 H 2.945223 2.741989 4.156936 9.416571 2.159467 34 H 4.039404 3.306868 3.916438 11.073517 2.190110 35 H 2.798503 5.294900 7.175582 9.317528 2.829824 36 H 4.063073 5.511930 6.989027 11.063071 2.770567 37 H 3.260626 6.391980 7.985915 10.147316 3.500256 38 H 3.785174 1.939532 4.073107 9.695257 1.941838 39 H 5.283142 3.548273 4.969599 11.525017 2.716207 40 H 7.563696 6.044638 5.772656 15.036540 4.718821 41 H 7.581037 5.292642 5.856635 13.993374 4.713444 42 H 6.381464 3.225869 2.149558 12.822609 4.015805 43 H 3.352698 7.361559 8.691949 7.729671 5.837559 44 H 7.104156 2.100440 2.149790 11.865798 4.966002 45 H 4.102066 8.321290 9.927710 5.627697 7.128950 46 H 2.454157 5.734816 7.876368 5.645876 4.812145 47 H 5.842129 9.705202 11.457102 3.487610 8.911062 48 H 4.846323 7.621502 9.752025 3.488862 7.211353 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904736 3.076667 0.000000 15 C 1.508127 2.907446 3.876693 2.488327 0.000000 16 C 3.151630 3.094453 1.391813 3.823980 4.481741 17 C 3.571356 3.638557 1.393810 3.636539 4.924494 18 C 3.676961 4.442312 5.911486 4.281161 2.220129 19 C 4.429438 4.394267 2.446961 4.843540 5.816904 20 C 4.741256 4.799341 2.435528 4.689837 6.172156 21 C 4.906913 2.534533 3.630131 6.128935 5.435026 22 C 3.915956 4.588353 6.198475 4.752759 2.437039 23 C 5.062659 5.077192 2.789307 5.182690 6.521385 24 C 4.943722 5.557916 7.046802 5.336499 3.586237 25 C 5.647422 3.482279 4.228020 6.576755 6.158365 26 C 6.168893 6.702299 8.340928 6.600397 4.727597 27 C 5.221933 5.789673 7.053489 5.390226 4.121435 28 C 7.359263 7.823445 9.441747 7.676891 5.974098 29 C 6.582506 7.054554 8.321399 6.660272 5.505285 30 C 7.540191 7.980349 9.436519 7.705963 6.302365 31 C 8.919210 9.304599 10.739046 9.017129 7.717823 32 H 1.092570 2.819871 2.630471 2.149936 2.108218 33 H 2.801267 1.090904 3.464563 4.149151 2.583529 34 H 2.762398 1.088455 2.830496 4.234386 3.119119 35 H 2.165342 4.181711 3.547703 1.089622 2.745673 36 H 2.173325 4.243844 2.708307 1.091592 3.443731 37 H 2.164219 4.701731 4.016709 1.092077 2.717110 38 H 3.225800 2.420653 2.734205 3.779312 3.761192 39 H 3.766054 3.875920 2.128357 3.651256 4.959474 40 H 5.136659 5.075877 3.422148 5.617393 6.451578 41 H 5.627215 5.708555 3.420823 5.398474 7.033815 42 H 5.097110 2.872668 3.943408 6.407534 5.614302 43 H 4.949953 5.468407 7.200698 5.791727 3.496113 44 H 6.495969 4.465832 5.024062 7.292691 6.998831 45 H 6.352821 6.887934 8.610016 6.898656 4.855078 46 H 4.569963 5.179332 6.204810 4.639620 3.714094 47 H 8.297604 8.730616 10.426658 8.647367 6.869666 48 H 7.045080 7.477020 8.566712 6.994237 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633696 6.827455 0.000000 19 C 1.381747 2.781373 7.990722 0.000000 20 C 2.750574 1.389625 8.158221 2.421363 0.000000 21 C 3.761313 4.310890 6.813621 4.518730 4.991458 22 C 6.653455 7.303320 1.365162 8.000753 8.563179 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908490 7.807556 1.474510 9.259007 9.174057 25 C 4.884919 4.335520 7.259173 5.552310 5.060284 26 C 9.119632 9.163914 2.508819 10.482845 10.526050 27 C 8.102192 7.584427 2.482817 9.406191 8.956627 28 C 10.312644 10.156689 3.777598 11.669501 11.532983 29 C 9.421292 8.751568 3.760971 10.708820 10.114358 30 C 10.451532 9.975821 4.268980 11.775853 11.350079 31 C 11.800752 11.197005 5.702743 13.111179 12.562356 32 H 2.730162 3.848709 4.308640 3.954470 4.809371 33 H 4.129682 4.489617 3.621871 5.458313 5.741265 34 H 2.886233 4.123281 4.772288 4.158209 5.112108 35 H 4.556603 3.852601 4.095675 5.578560 5.003809 36 H 3.369178 3.012597 5.347119 4.151946 3.854502 37 H 4.537837 4.636414 4.297585 5.499072 5.579845 38 H 4.018975 2.901424 4.941878 5.074516 4.220421 39 H 3.346728 1.082510 6.629620 3.863828 2.145741 40 H 2.150206 3.863669 8.635382 1.082354 3.406818 41 H 3.833551 2.163826 8.933085 3.395037 1.083093 42 H 3.700222 4.808428 7.078013 4.385718 5.369774 43 H 7.573003 8.342649 2.208949 8.908599 9.588877 44 H 5.769246 4.883552 7.970906 6.332148 5.513923 45 H 9.243962 9.555121 2.738252 10.607675 10.889872 46 H 7.337907 6.623295 2.669538 8.598781 7.985537 47 H 11.244602 11.186990 4.651642 12.609347 12.561415 48 H 9.757912 8.831087 4.627893 10.992487 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878595 0.000000 23 C 5.059381 8.842054 0.000000 24 C 7.796880 2.536422 9.799523 0.000000 25 C 2.090657 7.685057 5.603388 7.941602 0.000000 26 C 8.858037 3.024204 11.097965 1.399388 9.079918 27 C 7.926481 3.767810 9.757179 1.398642 7.712007 28 C 9.884339 4.405457 12.201772 2.419770 9.893034 29 C 9.056055 4.948764 10.991059 2.419813 8.649424 30 C 9.976929 5.208547 12.156854 2.794630 9.699957 31 C 11.201824 6.618676 13.431963 4.228410 10.773528 32 H 4.947210 4.215794 4.824635 5.691174 6.037779 33 H 3.195670 3.839066 6.118455 4.637773 3.873898 34 H 2.645964 4.605476 5.097899 6.031661 4.138472 35 H 6.406638 4.861302 5.736604 4.900053 6.528370 36 H 6.159555 5.777533 4.329348 6.398916 6.583051 37 H 7.008445 4.625878 5.935972 5.362732 7.594562 38 H 3.697147 5.684929 5.120539 5.623558 3.160193 39 H 4.698326 7.295128 3.367642 7.440009 4.282989 40 H 5.025297 8.494592 2.159903 9.968130 6.297041 41 H 5.777216 9.439747 2.140102 9.853650 5.528253 42 H 1.080585 6.936336 5.163027 8.177423 3.149564 43 H 7.617159 1.079287 9.813017 2.940814 8.493911 44 H 3.135118 8.509976 6.189951 8.513148 1.080679 45 H 9.031746 2.727612 11.339840 2.159959 9.481567 46 H 7.302391 4.030904 8.852351 2.142500 6.975319 47 H 10.748603 5.065559 13.191733 3.402125 10.819591 48 H 9.362653 5.889199 11.143592 3.402376 8.723658 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717086 3.717931 2.452587 2.452732 1.433780 32 H 6.806695 6.141408 8.073277 7.518856 8.387845 33 H 5.731794 4.917674 6.823794 6.153615 7.008365 34 H 7.067718 6.470564 8.280249 7.775397 8.595874 35 H 6.224287 4.701946 7.166604 5.886414 7.024677 36 H 7.680933 6.375542 8.741101 7.614146 8.715058 37 H 6.504486 5.571569 7.605638 6.821202 7.746772 38 H 6.955617 5.255163 7.803170 6.327489 7.532613 39 H 8.826250 7.037802 9.711295 8.112411 9.396687 40 H 11.132491 10.224396 12.368135 11.554382 12.564782 41 H 11.230624 9.507896 12.165837 10.588775 11.876843 42 H 9.167970 8.470929 10.274734 9.656125 10.499882 43 H 2.913648 4.308261 4.247043 5.307081 5.284611 44 H 9.651659 8.133104 10.353627 8.948814 10.033958 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327308 3.265164 0.000000 34 H 9.959664 2.608899 1.777350 0.000000 35 H 8.271460 3.056879 4.254534 4.738790 0.000000 36 H 9.999284 2.498743 4.718849 4.533595 1.773681 37 H 9.061938 2.475386 4.855806 4.874971 1.772258 38 H 8.700272 4.038327 2.603661 3.470058 3.477683 39 H 10.548639 4.311498 4.531877 4.585641 3.549684 40 H 13.927024 4.477944 6.132911 4.635492 6.447281 41 H 13.026639 5.789069 6.596792 6.113128 5.568025 42 H 11.771273 4.910156 3.575972 2.545158 6.840893 43 H 6.623872 5.149574 4.681483 5.390041 5.915660 44 H 11.009888 6.969148 4.770590 5.190581 7.126345 45 H 4.580014 6.836092 5.939919 7.091083 6.682271 46 H 4.595034 5.574946 4.423435 5.960574 3.854214 47 H 2.673219 8.949863 7.714412 9.121550 8.182246 48 H 2.673265 8.047482 6.637847 8.294754 6.107477 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980932 4.814119 0.000000 39 H 3.163269 4.707232 2.416138 0.000000 40 H 4.955226 6.143323 6.051618 4.946092 0.000000 41 H 4.522486 6.287178 4.770822 2.497653 4.292755 42 H 6.428758 7.184693 4.526893 5.369494 4.672713 43 H 6.811779 5.584846 6.680554 8.355607 9.334185 44 H 7.266027 8.341990 3.683774 4.666409 7.111641 45 H 7.984718 6.706417 7.484885 9.329374 11.167916 46 H 5.552107 4.969897 4.337154 6.019853 9.470256 47 H 9.723132 8.513981 8.835238 10.768338 13.269635 48 H 7.863725 7.240180 6.406083 8.085243 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244313 0.000000 43 H 10.484355 7.601770 0.000000 44 H 5.792637 4.165204 9.321240 0.000000 45 H 11.664987 9.218118 2.253672 10.135898 0.000000 46 H 8.490694 7.914129 4.778581 7.370186 4.288527 47 H 13.215796 11.090522 4.696741 11.287954 2.452412 48 H 10.533781 10.054273 6.327492 8.902372 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746831 0.0627170 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990177504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1622 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000002956 -0.000002423 2 9 0.000000343 -0.000002111 -0.000000526 3 9 -0.000000193 0.000001289 0.000000423 4 8 -0.000000367 0.000001273 0.000000487 5 7 -0.000000048 -0.000001018 0.000002913 6 7 0.000000412 -0.000000014 -0.000001386 7 7 -0.000000170 0.000000469 0.000003342 8 7 0.000000097 -0.000000795 0.000005065 9 7 -0.000000264 0.000002275 -0.000000702 10 6 0.000000114 0.000000156 0.000000248 11 6 0.000000086 -0.000000266 -0.000001317 12 6 0.000000186 -0.000001060 0.000001319 13 6 -0.000000218 0.000000483 -0.000000215 14 6 -0.000000019 0.000000827 -0.000002841 15 6 0.000000117 -0.000001162 -0.000001178 16 6 -0.000000154 -0.000000857 0.000000350 17 6 -0.000000349 0.000001901 0.000000672 18 6 -0.000000202 -0.000001399 -0.000001931 19 6 0.000000486 -0.000000412 0.000000290 20 6 -0.000000558 0.000002136 0.000000720 21 6 0.000000352 -0.000002020 0.000004103 22 6 0.000000720 -0.000002548 -0.000001634 23 6 -0.000000265 0.000001135 -0.000000135 24 6 0.000000276 -0.000000392 -0.000001386 25 6 -0.000000269 0.000000249 0.000005045 26 6 0.000000570 -0.000001246 -0.000001678 27 6 -0.000000169 0.000001182 -0.000001178 28 6 0.000000074 -0.000000637 -0.000001387 29 6 -0.000000164 0.000001720 -0.000000498 30 6 -0.000000106 0.000001044 -0.000001277 31 6 -0.000000703 0.000001406 -0.000000566 32 1 0.000000374 -0.000001169 -0.000001926 33 1 0.000000172 -0.000001319 0.000001413 34 1 0.000000377 -0.000002402 0.000000924 35 1 -0.000000295 0.000001964 -0.000002285 36 1 -0.000000148 0.000001496 -0.000002575 37 1 -0.000000055 0.000000703 -0.000003777 38 1 -0.000000254 0.000001558 0.000001788 39 1 -0.000000476 0.000002720 0.000000835 40 1 0.000000192 -0.000001382 -0.000000274 41 1 -0.000000706 0.000003312 0.000000846 42 1 0.000000339 -0.000002717 0.000003523 43 1 0.000000794 -0.000003539 -0.000002169 44 1 -0.000000377 0.000001173 0.000005786 45 1 0.000000508 -0.000002431 -0.000002157 46 1 -0.000000282 0.000001680 -0.000000583 47 1 0.000000295 -0.000001226 -0.000001800 48 1 -0.000000570 0.000002927 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005786 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000079 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 2.59D-11 DEPred=-2.06D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.16593206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92335 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 0.00000 0.00000 0.00001 0.00001 -2.81383 D6 -0.73248 0.00000 0.00000 0.00001 0.00001 -0.73247 D7 1.38824 0.00000 0.00000 0.00001 0.00001 1.38825 D8 3.11538 0.00000 0.00000 0.00001 0.00001 3.11539 D9 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 0.00001 0.00001 -0.97965 D11 1.10997 0.00000 0.00000 0.00001 0.00001 1.10998 D12 -3.11384 0.00000 0.00000 0.00001 0.00001 -3.11383 D13 2.12967 0.00000 0.00000 0.00002 0.00002 2.12969 D14 -2.06389 0.00000 0.00000 0.00002 0.00002 -2.06386 D15 -0.00451 0.00000 0.00000 0.00002 0.00002 -0.00449 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00432 D17 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D18 -3.11644 -0.00000 0.00000 -0.00001 -0.00001 -3.11645 D19 0.03062 -0.00000 0.00000 -0.00001 -0.00001 0.03061 D20 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00666 D21 -3.11997 0.00000 0.00000 0.00000 0.00000 -3.11997 D22 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D23 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D25 -3.14023 -0.00000 0.00000 0.00000 0.00000 -3.14023 D26 0.00664 0.00000 0.00000 -0.00000 -0.00000 0.00663 D27 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D30 -0.91216 0.00000 0.00000 0.00001 0.00001 -0.91215 D31 1.25636 0.00000 0.00000 0.00001 0.00001 1.25636 D32 -2.97870 0.00000 0.00000 0.00001 0.00001 -2.97870 D33 -2.98155 0.00000 0.00000 0.00001 0.00001 -2.98154 D34 -0.81303 0.00000 0.00000 0.00001 0.00001 -0.81303 D35 1.23509 0.00000 0.00000 0.00001 0.00001 1.23510 D36 1.18125 0.00000 0.00000 0.00001 0.00001 1.18126 D37 -2.93342 0.00000 0.00000 0.00001 0.00001 -2.93341 D38 -0.88529 0.00000 0.00000 0.00001 0.00001 -0.88528 D39 1.16857 -0.00000 0.00000 -0.00000 -0.00000 1.16857 D40 -0.91750 0.00000 0.00000 -0.00001 -0.00001 -0.91750 D41 -3.01942 0.00000 0.00000 -0.00000 -0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 -0.00000 -0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 -0.00001 -0.00001 1.13274 D44 -0.96918 -0.00000 0.00000 -0.00000 -0.00000 -0.96918 D45 -0.95382 -0.00000 0.00000 -0.00000 -0.00000 -0.95383 D46 -3.03989 0.00000 0.00000 -0.00001 -0.00001 -3.03990 D47 1.14137 0.00000 0.00000 -0.00000 -0.00000 1.14136 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98713 0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00001 0.00001 1.12534 D55 -0.97770 -0.00000 0.00000 0.00001 0.00001 -0.97769 D56 -3.06679 0.00000 0.00000 0.00001 0.00001 -3.06678 D57 -1.07384 -0.00000 0.00000 0.00001 0.00001 -1.07383 D58 3.10631 0.00000 0.00000 0.00001 0.00001 3.10631 D59 1.01722 0.00000 0.00000 0.00001 0.00001 1.01722 D60 -3.11875 0.00000 0.00000 0.00001 0.00001 -3.11874 D61 1.06140 0.00000 0.00000 0.00001 0.00001 1.06141 D62 -1.02769 0.00000 0.00000 0.00001 0.00001 -1.02768 D63 1.94438 0.00000 0.00000 0.00002 0.00002 1.94439 D64 -1.22742 0.00000 0.00000 0.00002 0.00002 -1.22740 D65 -2.15644 0.00000 0.00000 0.00002 0.00002 -2.15642 D66 0.95495 0.00000 0.00000 0.00002 0.00002 0.95497 D67 -0.09382 0.00000 0.00000 0.00002 0.00002 -0.09380 D68 3.01757 0.00000 0.00000 0.00002 0.00002 3.01758 D69 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00182 D86 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D89 -3.03204 -0.00000 0.00000 0.00001 0.00001 -3.03203 D90 0.11023 0.00000 0.00000 0.00001 0.00001 0.11025 D91 0.11476 0.00000 0.00000 0.00002 0.00002 0.11477 D92 -3.02615 0.00000 0.00000 0.00002 0.00002 -3.02613 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 -0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 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 0.000027 0.000004 NO Predicted change in Energy=-1.728745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742079 2.564962 2 9 0 -3.544096 -1.096314 1.742067 3 9 0 -7.012063 -1.095466 -1.396306 4 8 0 -0.865233 0.259267 -1.277708 5 7 0 -2.115874 2.041383 0.698009 6 7 0 1.541443 -1.027590 0.241457 7 7 0 -1.825208 2.732965 -0.428556 8 7 0 -3.466573 3.760633 0.715346 9 7 0 8.631465 0.989066 -1.646314 10 6 0 -1.554565 -0.222010 -0.147393 11 6 0 -0.891108 -1.573624 0.259091 12 6 0 -1.418867 0.803652 1.001175 13 6 0 -3.034124 -0.459188 -0.479891 14 6 0 -0.807394 -2.533720 -0.931439 15 6 0 0.474803 -1.398863 0.874062 16 6 0 -3.958747 -0.882450 0.470408 17 6 0 -3.520399 -0.262419 -1.771218 18 6 0 2.647328 -0.984035 1.066490 19 6 0 -5.295154 -1.103965 0.198066 20 6 0 -4.854917 -0.471514 -2.097407 21 6 0 -3.096832 2.668749 1.361323 22 6 0 2.403782 -1.338304 2.362193 23 6 0 -5.719128 -0.888647 -1.101627 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662896 3.751178 -0.373870 26 6 0 5.124090 -0.627916 1.248154 27 6 0 4.002220 -0.102774 -0.818193 28 6 0 6.330489 -0.227878 0.702082 29 6 0 5.204163 0.298902 -1.375142 30 6 0 6.375557 0.238892 -0.615458 31 6 0 7.623709 0.653821 -1.186138 32 1 0 -1.536248 -2.013691 1.023189 33 1 0 -0.361595 1.030406 1.145502 34 1 0 -1.833011 0.414641 1.929556 35 1 0 -0.149578 -2.126539 -1.698745 36 1 0 -1.795148 -2.698590 -1.365873 37 1 0 -0.410388 -3.497912 -0.606858 38 1 0 -1.056858 1.213262 -1.356944 39 1 0 -2.821392 0.056162 -2.533925 40 1 0 -5.975929 -1.431730 0.973053 41 1 0 -5.224419 -0.316800 -3.103699 42 1 0 -3.499208 2.303514 2.295326 43 1 0 3.089957 -1.379084 3.194276 44 1 0 -2.689074 4.508822 -1.144038 45 1 0 5.108154 -0.995875 2.267413 46 1 0 3.089259 -0.058969 -1.398339 47 1 0 7.239659 -0.278058 1.289787 48 1 0 5.240073 0.660316 -2.396338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417729 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623208 4.258279 6.295465 0.000000 5 N 5.099208 3.602086 6.180506 2.939983 0.000000 6 N 2.557090 5.302759 8.709153 3.123452 4.796144 7 N 5.967295 4.725416 6.518964 2.786000 1.353485 8 N 7.173815 4.964887 6.372697 4.795707 2.186438 9 N 9.345741 12.809146 15.783781 9.531829 11.050272 10 C 3.869021 2.879705 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690736 2.945401 6.374826 2.407525 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086968 6.386125 2.814964 5.029791 15 C 1.746877 4.122683 7.829419 3.029060 4.310208 16 C 5.222995 1.354544 3.585071 3.732191 3.463638 17 C 6.261881 3.610971 3.609189 2.750566 3.657496 18 C 2.535244 6.229184 9.969033 4.402175 5.654823 19 C 6.521442 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352475 4.138057 4.650953 21 C 5.973855 3.810605 6.091212 4.213089 1.340094 22 C 1.716314 5.985012 10.141175 5.146608 5.883798 23 C 7.483053 3.586152 1.342122 4.990892 4.980684 24 C 3.981810 7.608317 11.130764 5.192949 6.600620 25 C 7.102597 5.362078 6.591706 4.030132 2.090827 26 C 4.703768 8.694872 12.429722 6.560417 7.735948 27 C 4.972217 8.030500 11.074027 4.902482 6.657878 28 C 6.076777 9.967105 13.534388 7.478991 8.745891 29 C 6.288667 9.391254 12.295564 6.070308 7.804943 30 C 6.760815 10.283006 13.476595 7.271041 8.779440 31 C 8.190625 11.677209 14.741438 8.498600 10.016726 32 H 2.769236 2.321598 6.056537 3.303138 4.109177 33 H 3.306473 3.873905 7.430265 2.592345 2.073600 34 H 3.422988 2.290404 6.337536 3.353696 2.059856 35 H 4.374091 4.941993 6.946099 2.526164 5.194452 36 H 4.778496 3.909654 5.457759 3.101843 5.179751 37 H 3.805954 4.594045 7.069448 3.843607 5.940973 38 H 5.231915 4.596125 6.387194 0.976272 2.455633 39 H 6.478654 4.487161 4.492455 2.333643 3.858013 40 H 6.916780 2.572489 2.607778 5.834776 5.199826 41 H 8.356736 5.187733 2.591753 4.761155 5.447666 42 H 5.871829 3.444843 6.125468 4.887059 2.129260 43 H 2.452044 6.797023 11.099761 6.190829 6.710560 44 H 8.040148 6.362249 7.082367 4.626336 3.132084 45 H 4.433533 8.668766 12.662244 7.058655 7.992155 46 H 4.901232 7.412128 10.154361 3.969110 5.991625 47 H 6.775762 10.824208 14.525662 8.518805 9.656915 48 H 7.110882 9.867815 12.417636 6.219883 8.098906 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670807 12.634142 0.000000 10 C 3.222643 2.980634 4.501282 10.366710 0.000000 11 C 2.493145 4.460057 5.941001 10.043772 1.559572 12 C 3.562872 2.435465 3.608121 10.394843 1.545835 13 C 4.666823 3.413789 4.407096 11.812873 1.534896 14 C 3.026739 5.387654 7.028657 10.100155 2.552841 15 C 1.294509 4.904984 6.494616 8.864854 2.558650 16 C 5.506866 4.293175 4.675516 12.903353 2.568647 17 C 5.500781 3.694420 4.729783 12.216776 2.550087 18 C 1.380419 6.004567 7.746932 6.860199 4.439605 19 C 6.837161 5.211066 5.222605 14.203283 3.858652 20 C 6.833222 4.715176 5.267841 13.572740 3.841501 21 C 6.035777 2.196547 1.321441 12.223754 3.607117 22 C 2.310345 6.499836 7.948103 7.763299 4.817950 23 C 7.385057 5.360197 5.476422 14.483163 4.324182 24 C 2.458987 6.711187 8.584837 5.385873 5.546772 25 C 6.394663 1.319648 1.353653 11.696622 4.131091 26 C 3.742799 7.899343 9.661405 4.826412 6.834965 27 C 2.834354 6.492468 8.547545 4.827817 5.598397 28 C 4.877159 8.749876 10.577846 3.505767 7.930682 29 C 4.217641 7.498850 9.567413 3.506602 6.889059 30 C 5.070201 8.573674 10.537611 2.591244 7.957283 31 C 6.469863 9.704576 11.673144 1.157465 9.278296 32 H 3.325008 4.972103 6.096207 10.932757 2.140261 33 H 2.945199 2.741993 4.156930 9.416532 2.159467 34 H 4.039387 3.306868 3.916439 11.073485 2.190108 35 H 2.798504 5.294893 7.175590 9.317535 2.829826 36 H 4.063076 5.511919 6.989041 11.063079 2.770563 37 H 3.260641 6.391974 7.985924 10.147342 3.500255 38 H 3.785164 1.939526 4.073109 9.695236 1.941837 39 H 5.283143 3.548273 4.969621 11.525021 2.716205 40 H 7.563693 6.044640 5.772687 15.036532 4.718822 41 H 7.581041 5.292645 5.856670 13.993383 4.713444 42 H 6.381441 3.225870 2.149558 12.822540 4.015817 43 H 3.352698 7.361569 8.691943 7.729667 5.837564 44 H 7.104134 2.100440 2.149791 11.865731 4.966003 45 H 4.102064 8.321298 9.927700 5.627697 7.128953 46 H 2.454158 5.734750 7.876291 5.645876 4.812126 47 H 5.842129 9.705193 11.457069 3.487609 8.911061 48 H 4.846324 7.621433 9.751935 3.488861 7.211336 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531717 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876694 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823989 4.481739 17 C 3.571355 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442300 5.911485 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843550 5.816902 20 C 4.741256 4.799343 2.435528 4.689842 6.172157 21 C 4.906919 2.534533 3.630150 6.128945 5.435022 22 C 3.915957 4.588354 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557896 7.046800 5.336505 3.586238 25 C 5.647423 3.482279 4.228030 6.576756 6.158362 26 C 6.168892 6.702289 8.340928 6.600396 4.727597 27 C 5.221934 5.789637 7.053482 5.390242 4.121437 28 C 7.359263 7.823429 9.441745 7.676893 5.974098 29 C 6.582508 7.054516 8.321392 6.660289 5.505286 30 C 7.540191 7.980320 9.436514 7.705972 6.302365 31 C 8.919210 9.304567 10.739040 9.017138 7.717822 32 H 1.092570 2.819873 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234386 3.119114 35 H 2.165341 4.181708 3.547714 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734208 3.779307 3.761193 39 H 3.766051 3.875920 2.128356 3.651252 4.959474 40 H 5.136660 5.075878 3.422148 5.617404 6.451576 41 H 5.627214 5.708557 3.420823 5.398477 7.033817 42 H 5.097120 2.872669 3.943432 6.407551 5.614299 43 H 4.949953 5.468411 7.200700 5.791723 3.496113 44 H 6.495968 4.465831 5.024070 7.292690 6.998828 45 H 6.352818 6.887936 8.610018 6.898647 4.855076 46 H 4.569965 5.179285 6.204801 4.639644 3.714095 47 H 8.297603 8.730606 10.426658 8.647366 6.869666 48 H 7.045082 7.476974 8.566703 6.994259 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381746 2.781372 7.990717 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761335 4.310912 6.813598 4.518756 4.991485 22 C 6.653452 7.303323 1.365162 8.000749 8.563181 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908484 7.807558 1.474511 9.259002 9.174060 25 C 4.884930 4.335534 7.259157 5.552324 5.060303 26 C 9.119628 9.163918 2.508820 10.482841 10.526054 27 C 8.102183 7.584427 2.482817 9.406185 8.956630 28 C 10.312639 10.156692 3.777598 11.669496 11.532988 29 C 9.421283 8.751568 3.760971 10.708814 10.114361 30 C 10.451524 9.975823 4.268980 11.775848 11.350083 31 C 11.800744 11.197006 5.702742 13.111173 12.562360 32 H 2.730160 3.848703 4.308639 3.954467 4.809365 33 H 4.129682 4.489620 3.621855 5.458313 5.741268 34 H 2.886228 4.123277 4.772275 4.158204 5.112105 35 H 4.556616 3.852613 4.095671 5.578575 5.003824 36 H 3.369191 3.012594 5.347119 4.151960 3.854503 37 H 4.537841 4.636412 4.297593 5.499075 5.579844 38 H 4.018978 2.901429 4.941876 5.074520 4.220427 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700252 4.808455 7.077988 4.385753 5.369807 43 H 7.573000 8.342653 2.208949 8.908594 9.588879 44 H 5.769256 4.883564 7.970890 6.332162 5.513940 45 H 9.243959 9.555125 2.738252 10.607672 10.889875 46 H 7.337897 6.623293 2.669538 8.598774 7.985538 47 H 11.244598 11.186995 4.651642 12.609343 12.561420 48 H 9.757902 8.831086 4.627893 10.992481 10.162638 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059409 8.842053 0.000000 24 C 7.796843 2.536422 9.799522 0.000000 25 C 2.090658 7.685057 5.603406 7.941571 0.000000 26 C 8.858011 3.024204 11.097965 1.399388 9.079900 27 C 7.926422 3.767810 9.757178 1.398642 7.711948 28 C 9.884302 4.405456 12.201772 2.419770 9.893005 29 C 9.055989 4.948763 10.991059 2.419813 8.649357 30 C 9.976874 5.208546 12.156854 2.794630 9.699905 31 C 11.201762 6.618674 13.431963 4.228409 10.773470 32 H 4.947221 4.215794 4.824629 5.691174 6.037783 33 H 3.195663 3.839067 6.118456 4.637748 3.873897 34 H 2.645965 4.605476 5.097895 6.031642 4.138473 35 H 6.406645 4.861294 5.736620 4.900053 6.528371 36 H 6.159570 5.777531 4.329357 6.398919 6.583051 37 H 7.008454 4.625876 5.935973 5.362747 7.594563 38 H 3.697149 5.684936 5.120544 5.623549 3.160192 39 H 4.698344 7.295132 3.367642 7.440012 4.283002 40 H 5.025324 8.494587 2.159903 9.968124 6.297057 41 H 5.777244 9.439751 2.140102 9.853656 5.528274 42 H 1.080585 6.936325 5.163063 8.177385 3.149565 43 H 7.617153 1.079287 9.813016 2.940813 8.493914 44 H 3.135119 8.509977 6.189967 8.513117 1.080679 45 H 9.031736 2.727612 11.339839 2.159959 9.481567 46 H 7.302321 4.030903 8.852349 2.142500 6.975246 47 H 10.748573 5.065559 13.191734 3.402125 10.819571 48 H 9.362574 5.889198 11.143592 3.402376 8.723573 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141410 8.073277 7.518858 8.387845 33 H 5.731781 4.917629 6.823774 6.153569 7.008330 34 H 7.067708 6.470530 8.280233 7.775362 8.595846 35 H 6.224280 4.701959 7.166600 5.886428 7.024682 36 H 7.680930 6.375554 8.741101 7.614158 8.715064 37 H 6.504491 5.571600 7.605648 6.821235 7.746795 38 H 6.955616 5.255137 7.803164 6.327462 7.532595 39 H 8.826255 7.037803 9.711301 8.112413 9.396690 40 H 11.132486 10.224390 12.368130 11.554375 12.564775 41 H 11.230631 9.507902 12.165845 10.588783 11.876851 42 H 9.167940 8.470870 10.274693 9.656059 10.499825 43 H 2.913647 4.308259 4.247041 5.307079 5.284608 44 H 9.651642 8.133044 10.353598 8.948745 10.033904 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327271 3.265164 0.000000 34 H 9.959634 2.608902 1.777350 0.000000 35 H 8.271466 3.056879 4.254526 4.738788 0.000000 36 H 9.999291 2.498746 4.718844 4.533596 1.773681 37 H 9.061963 2.475384 4.855802 4.874970 1.772259 38 H 8.700252 4.038326 2.603663 3.470056 3.477680 39 H 10.548643 4.311490 4.531880 4.585637 3.549691 40 H 13.927016 4.477942 6.132911 4.635489 6.447297 41 H 13.026647 5.789063 6.596797 6.113126 5.568039 42 H 11.771209 4.910174 3.575964 2.545160 6.840906 43 H 6.623868 5.149574 4.681488 5.390044 5.915651 44 H 11.009827 6.969150 4.770590 5.190582 7.126343 45 H 4.580013 6.836089 5.939920 7.091084 6.682257 46 H 4.595033 5.574949 4.423377 5.960532 3.854239 47 H 2.673218 8.949863 7.714400 9.121540 8.182239 48 H 2.673265 8.047485 6.637792 8.294711 6.107499 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163255 4.707226 2.416143 0.000000 40 H 4.955244 6.143328 6.051622 4.946092 0.000000 41 H 4.522484 6.287176 4.770829 2.497655 4.292754 42 H 6.428782 7.184708 4.526898 5.369515 4.672751 43 H 6.811777 5.584843 6.680564 8.355613 9.334179 44 H 7.266024 8.341988 3.683772 4.666420 7.111656 45 H 7.984709 6.706410 7.484893 9.329380 11.167911 46 H 5.552125 4.969940 4.337116 6.019852 9.470249 47 H 9.723130 8.513986 8.835237 10.768344 13.269630 48 H 7.863743 7.240222 6.406046 8.085243 11.896561 41 42 43 44 45 41 H 0.000000 42 H 6.244347 0.000000 43 H 10.484359 7.601759 0.000000 44 H 5.792657 4.165204 9.321244 0.000000 45 H 11.664992 9.218103 2.253673 10.135899 0.000000 46 H 8.490699 7.914063 4.778579 7.370110 4.288527 47 H 13.215804 11.090487 4.696740 11.287934 2.452413 48 H 10.533789 10.054196 6.327489 8.902282 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990657587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3375 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000726 -0.000002854 -0.000001870 2 9 0.000000472 -0.000002167 -0.000000253 3 9 -0.000000317 0.000001323 0.000000331 4 8 -0.000000222 0.000001476 0.000000634 5 7 -0.000000113 -0.000000853 0.000003163 6 7 0.000000116 -0.000000448 -0.000001560 7 7 0.000000055 0.000000380 0.000003685 8 7 -0.000000027 -0.000001339 0.000005220 9 7 -0.000000383 0.000002129 -0.000000661 10 6 -0.000000139 0.000000033 0.000000115 11 6 0.000000065 -0.000000373 -0.000001671 12 6 0.000000225 -0.000001323 0.000001242 13 6 -0.000000086 0.000000362 0.000000464 14 6 -0.000000148 0.000001078 -0.000002540 15 6 0.000000200 -0.000000937 -0.000001666 16 6 0.000000273 -0.000000608 -0.000000446 17 6 -0.000000310 0.000001866 0.000000620 18 6 0.000000442 -0.000000937 -0.000001352 19 6 -0.000000073 -0.000000484 -0.000000145 20 6 -0.000000403 0.000002225 0.000000540 21 6 0.000000152 -0.000001445 0.000003585 22 6 0.000000476 -0.000002711 -0.000002072 23 6 -0.000000158 0.000000919 0.000000592 24 6 0.000000091 -0.000000457 -0.000001409 25 6 -0.000000358 0.000000511 0.000005000 26 6 0.000000170 -0.000001224 -0.000001749 27 6 -0.000000193 0.000000979 -0.000000744 28 6 0.000000182 -0.000000501 -0.000001683 29 6 -0.000000247 0.000001709 -0.000000721 30 6 -0.000000035 0.000000883 -0.000000948 31 6 -0.000000312 0.000001690 -0.000000753 32 1 0.000000287 -0.000001318 -0.000001822 33 1 0.000000272 -0.000001361 0.000001348 34 1 0.000000406 -0.000002247 0.000000977 35 1 -0.000000290 0.000001896 -0.000002286 36 1 -0.000000190 0.000001458 -0.000002600 37 1 0.000000037 0.000000624 -0.000003825 38 1 -0.000000363 0.000001464 0.000001678 39 1 -0.000000590 0.000002822 0.000000755 40 1 0.000000299 -0.000001366 -0.000000256 41 1 -0.000000649 0.000003349 0.000000864 42 1 0.000000461 -0.000002789 0.000003360 43 1 0.000000695 -0.000003567 -0.000002173 44 1 -0.000000420 0.000001180 0.000005859 45 1 0.000000517 -0.000002376 -0.000002113 46 1 -0.000000327 0.000001657 -0.000000676 47 1 0.000000265 -0.000001182 -0.000001761 48 1 -0.000000533 0.000002853 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000100 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.96D-11 DEPred=-1.73D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.57350924D-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: 0.22262 0.77738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 0.00000 -0.00000 1.84489 R7 2.55772 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R20 2.84995 0.00000 -0.00000 0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 -0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 -0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A14 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 0.00000 -0.00000 0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 -0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 -0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11016 0.00000 -0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12259 -0.00000 -0.00000 0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.214010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742067 2.564963 2 9 0 -3.544097 -1.096323 1.742062 3 9 0 -7.012060 -1.095466 -1.396316 4 8 0 -0.865232 0.259278 -1.277702 5 7 0 -2.115881 2.041383 0.698021 6 7 0 1.541446 -1.027589 0.241455 7 7 0 -1.825216 2.732971 -0.428540 8 7 0 -3.466591 3.760625 0.715361 9 7 0 8.631473 0.989042 -1.646323 10 6 0 -1.554565 -0.222005 -0.147390 11 6 0 -0.891106 -1.573620 0.259089 12 6 0 -1.418872 0.803652 1.001182 13 6 0 -3.034123 -0.459185 -0.479892 14 6 0 -0.807391 -2.533712 -0.931445 15 6 0 0.474805 -1.398858 0.874060 16 6 0 -3.958746 -0.882454 0.470403 17 6 0 -3.520396 -0.262411 -1.771218 18 6 0 2.647330 -0.984030 1.066489 19 6 0 -5.295153 -1.103970 0.198058 20 6 0 -4.854913 -0.471507 -2.097411 21 6 0 -3.096845 2.668740 1.361334 22 6 0 2.403782 -1.338294 2.362193 23 6 0 -5.719125 -0.888647 -1.101634 24 6 0 3.943466 -0.568810 0.499211 25 6 0 -2.662910 3.751180 -0.373853 26 6 0 5.124089 -0.627889 1.248162 27 6 0 4.002229 -0.102807 -0.818206 28 6 0 6.330489 -0.227857 0.702088 29 6 0 5.204174 0.298863 -1.375157 30 6 0 6.375563 0.238879 -0.615464 31 6 0 7.623716 0.653802 -1.186145 32 1 0 -1.536245 -2.013691 1.023185 33 1 0 -0.361600 1.030409 1.145510 34 1 0 -1.833014 0.414637 1.929562 35 1 0 -0.149578 -2.126527 -1.698750 36 1 0 -1.795145 -2.698584 -1.365877 37 1 0 -0.410381 -3.497904 -0.606868 38 1 0 -1.056861 1.213273 -1.356936 39 1 0 -2.821390 0.056176 -2.533924 40 1 0 -5.975928 -1.431740 0.973043 41 1 0 -5.224414 -0.316788 -3.103702 42 1 0 -3.499222 2.303498 2.295334 43 1 0 3.089956 -1.379073 3.194277 44 1 0 -2.689089 4.508827 -1.144017 45 1 0 5.108148 -0.995821 2.267430 46 1 0 3.089272 -0.059022 -1.398360 47 1 0 7.239655 -0.278016 1.289801 48 1 0 5.240088 0.660252 -2.396362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623202 4.258279 6.295465 0.000000 5 N 5.099199 3.602085 6.180504 2.939983 0.000000 6 N 2.557090 5.302762 8.709153 3.123453 4.796153 7 N 5.967286 4.725416 6.518962 2.786001 1.353484 8 N 7.173806 4.964884 6.372688 4.795706 2.186438 9 N 9.345742 12.809153 15.783783 9.531834 11.050294 10 C 3.869017 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690727 2.945402 6.374826 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912642 14 C 3.907792 4.086965 6.386123 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029058 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463637 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229187 9.969034 4.402174 5.654828 19 C 6.521442 2.334567 2.343047 4.864207 4.500108 20 C 7.398971 4.104898 2.352476 4.138058 4.650951 21 C 5.973846 3.810602 6.091206 4.213088 1.340094 22 C 1.716314 5.985012 10.141175 5.146603 5.883795 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608321 11.130765 5.192950 6.600631 25 C 7.102588 5.362077 6.591700 4.030132 2.090827 26 C 4.703768 8.694872 12.429722 6.560413 7.735944 27 C 4.972218 8.030509 11.074030 4.902491 6.657910 28 C 6.076777 9.967107 13.534388 7.478989 8.745893 29 C 6.288668 9.391264 12.295567 6.070318 7.804976 30 C 6.760815 10.283012 13.476596 7.271045 8.779458 31 C 8.190626 11.677216 14.741439 8.498604 10.016747 32 H 2.769237 2.321597 6.056539 3.303138 4.109177 33 H 3.306463 3.873906 7.430265 2.592343 2.073600 34 H 3.422979 2.290406 6.337538 3.353696 2.059856 35 H 4.374096 4.941990 6.946093 2.526165 5.194452 36 H 4.778499 3.909649 5.457756 3.101847 5.179752 37 H 3.805961 4.594043 7.069448 3.843608 5.940973 38 H 5.231909 4.596124 6.387191 0.976271 2.455633 39 H 6.478652 4.487161 4.492454 2.333645 3.858012 40 H 6.916779 2.572489 2.607779 5.834775 5.199825 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871820 3.444838 6.125460 4.887057 2.129260 43 H 2.452043 6.797023 11.099761 6.190823 6.710555 44 H 8.040140 6.362248 7.082361 4.626337 3.132084 45 H 4.433534 8.668763 12.662243 7.058648 7.992137 46 H 4.901232 7.412140 10.154365 3.969128 5.991672 47 H 6.775762 10.824207 14.525661 8.518800 9.656908 48 H 7.110883 9.867827 12.417639 6.219897 8.098952 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944927 2.249154 0.000000 9 N 7.609139 10.670831 12.634175 0.000000 10 C 3.222646 2.980634 4.501281 10.366717 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562879 2.435465 3.608121 10.394859 1.545835 13 C 4.666825 3.413788 4.407092 11.812877 1.534895 14 C 3.026737 5.387655 7.028655 10.100149 2.552841 15 C 1.294509 4.904985 6.494618 8.864854 2.558650 16 C 5.506868 4.293174 4.675511 12.903358 2.568647 17 C 5.500781 3.694419 4.729777 12.216778 2.550087 18 C 1.380420 6.004571 7.746940 6.860199 4.439607 19 C 6.837163 5.211065 5.222598 14.203287 3.858651 20 C 6.833222 4.715174 5.267833 13.572741 3.841500 21 C 6.035786 2.196546 1.321441 12.223782 3.607116 22 C 2.310345 6.499832 7.948101 7.763301 4.817948 23 C 7.385058 5.360195 5.476414 14.483165 4.324182 24 C 2.458987 6.711198 8.584852 5.385873 5.546775 25 C 6.394673 1.319648 1.353654 11.696653 4.131091 26 C 3.742800 7.899338 9.661403 4.826412 6.834964 27 C 2.834353 6.492503 8.547585 4.827817 5.598407 28 C 4.877160 8.749877 10.577851 3.505767 7.930683 29 C 4.217640 7.498886 9.567456 3.506602 6.889069 30 C 5.070201 8.573693 10.537636 2.591244 7.957288 31 C 6.469863 9.704598 11.673173 1.157465 9.278302 32 H 3.325008 4.972103 6.096205 10.932757 2.140261 33 H 2.945209 2.741993 4.156931 9.416550 2.159467 34 H 4.039394 3.306868 3.916438 11.073500 2.190109 35 H 2.798503 5.294895 7.175588 9.317531 2.829825 36 H 4.063075 5.511922 6.989039 11.063074 2.770565 37 H 3.260634 6.391976 7.985922 10.147328 3.500255 38 H 3.785170 1.939528 4.073109 9.695249 1.941837 39 H 5.283144 3.548272 4.969616 11.525023 2.716206 40 H 7.563694 6.044639 5.772680 15.036537 4.718822 41 H 7.581040 5.292643 5.856662 13.993383 4.713444 42 H 6.381450 3.225870 2.149558 12.822568 4.015814 43 H 3.352698 7.361564 8.691940 7.729670 5.837561 44 H 7.104144 2.100440 2.149791 11.865763 4.966003 45 H 4.102067 8.321279 9.927681 5.627696 7.128948 46 H 2.454156 5.734803 7.876348 5.645876 4.812142 47 H 5.842130 9.705186 11.457063 3.487609 8.911059 48 H 4.846322 7.621484 9.751994 3.488861 7.211350 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907443 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823986 4.481740 17 C 3.571356 3.638557 1.393810 3.636540 4.924495 18 C 3.676961 4.442304 5.911486 4.281162 2.220129 19 C 4.429438 4.394268 2.446961 4.843546 5.816902 20 C 4.741256 4.799343 2.435528 4.689840 6.172157 21 C 4.906918 2.534532 3.630146 6.128943 5.435023 22 C 3.915956 4.588351 6.198475 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182695 6.521384 24 C 4.943723 5.557904 7.046802 5.336503 3.586238 25 C 5.647423 3.482279 4.228027 6.576756 6.158363 26 C 6.168893 6.702286 8.340926 6.600402 4.727598 27 C 5.221933 5.789661 7.053489 5.390229 4.121436 28 C 7.359264 7.823430 9.441745 7.676896 5.974098 29 C 6.582507 7.054540 8.321399 6.660276 5.505285 30 C 7.540191 7.980334 9.436518 7.705967 6.302365 31 C 8.919210 9.304582 10.739044 9.017133 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762397 1.088455 2.830494 4.234386 3.119115 35 H 2.165342 4.181709 3.547710 1.089622 2.745671 36 H 2.173325 4.243844 2.708310 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717111 38 H 3.225799 2.420653 2.734207 3.779309 3.761193 39 H 3.766052 3.875920 2.128356 3.651254 4.959474 40 H 5.136660 5.075878 3.422148 5.617401 6.451576 41 H 5.627214 5.708556 3.420823 5.398476 7.033816 42 H 5.097118 2.872669 3.943427 6.407547 5.614299 43 H 4.949953 5.468407 7.200698 5.791725 3.496113 44 H 6.495969 4.465831 5.024068 7.292690 6.998829 45 H 6.352822 6.887922 8.610014 6.898660 4.855078 46 H 4.569962 5.179321 6.204811 4.639621 3.714094 47 H 8.297604 8.730601 10.426656 8.647372 6.869667 48 H 7.045080 7.477006 8.566713 6.994240 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827456 0.000000 19 C 1.381747 2.781373 7.990719 0.000000 20 C 2.750575 1.389625 8.158222 2.421363 0.000000 21 C 3.761330 4.310907 6.813605 4.518751 4.991479 22 C 6.653452 7.303321 1.365162 8.000749 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908487 7.807559 1.474510 9.259005 9.174060 25 C 4.884927 4.335530 7.259163 5.552321 5.060297 26 C 9.119627 9.163916 2.508820 10.482841 10.526053 27 C 8.102190 7.584431 2.482817 9.406191 8.956632 28 C 10.312640 10.156691 3.777598 11.669497 11.532986 29 C 9.421290 8.751572 3.760971 10.708819 10.114364 30 C 10.451528 9.975824 4.268980 11.775851 11.350084 31 C 11.800748 11.197008 5.702742 13.111176 12.562360 32 H 2.730161 3.848705 4.308639 3.954468 4.809367 33 H 4.129682 4.489619 3.621860 5.458313 5.741267 34 H 2.886230 4.123278 4.772279 4.158206 5.112106 35 H 4.556611 3.852609 4.095673 5.578570 5.003818 36 H 3.369187 3.012595 5.347119 4.151956 3.854503 37 H 4.537840 4.636413 4.297590 5.499074 5.579844 38 H 4.018976 2.901426 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629623 3.863828 2.145742 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933088 3.395037 1.083093 42 H 3.700246 4.808449 7.077995 4.385747 5.369800 43 H 7.572999 8.342651 2.208949 8.908594 9.588877 44 H 5.769254 4.883560 7.970896 6.332158 5.513935 45 H 9.243956 9.555122 2.738252 10.607670 10.889873 46 H 7.337907 6.623300 2.669538 8.598782 7.985543 47 H 11.244596 11.186992 4.651642 12.609342 12.561418 48 H 9.757911 8.831093 4.627893 10.992488 10.162642 21 22 23 24 25 21 C 0.000000 22 C 6.878585 0.000000 23 C 5.059403 8.842052 0.000000 24 C 7.796856 2.536422 9.799523 0.000000 25 C 2.090657 7.685054 5.603401 7.941584 0.000000 26 C 8.858009 3.024204 11.097964 1.399388 9.079897 27 C 7.926457 3.767811 9.757181 1.398642 7.711987 28 C 9.884306 4.405457 12.201772 2.419770 9.893008 29 C 9.056026 4.948764 10.991062 2.419813 8.649399 30 C 9.976897 5.208547 12.156856 2.794630 9.699929 31 C 11.201788 6.618675 13.431965 4.228409 10.773497 32 H 4.947219 4.215793 4.824631 5.691174 6.037783 33 H 3.195665 3.839064 6.118456 4.637758 3.873898 34 H 2.645964 4.605473 5.097897 6.031650 4.138473 35 H 6.406643 4.861298 5.736614 4.900054 6.528371 36 H 6.159567 5.777533 4.329354 6.398918 6.583052 37 H 7.008452 4.625878 5.935973 5.362740 7.594563 38 H 3.697149 5.684933 5.120541 5.623555 3.160192 39 H 4.698340 7.295131 3.367642 7.440013 4.282998 40 H 5.025318 8.494587 2.159903 9.968126 6.297053 41 H 5.777238 9.439749 2.140102 9.853655 5.528268 42 H 1.080585 6.936323 5.163056 8.177397 3.149565 43 H 7.617150 1.079287 9.813015 2.940814 8.493909 44 H 3.135119 8.509975 6.189963 8.513130 1.080679 45 H 9.031718 2.727611 11.339837 2.159959 9.481547 46 H 7.302372 4.030904 8.852355 2.142500 6.975303 47 H 10.748568 5.065559 13.191732 3.402125 10.819563 48 H 9.362626 5.889199 11.143597 3.402376 8.723632 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073277 7.518856 8.387845 33 H 5.731777 4.917658 6.823775 6.153597 7.008346 34 H 7.067705 6.470552 8.280234 7.775383 8.595859 35 H 6.224289 4.701946 7.166606 5.886416 7.024679 36 H 7.680936 6.375543 8.741104 7.614148 8.715061 37 H 6.504496 5.571577 7.605649 6.821212 7.746783 38 H 6.955613 5.255158 7.803165 6.327483 7.532606 39 H 8.826254 7.037808 9.711299 8.112417 9.396692 40 H 11.132486 10.224395 12.368130 11.554381 12.564778 41 H 11.230629 9.507903 12.165843 10.588784 11.876850 42 H 9.167938 8.470904 10.274698 9.656095 10.499847 43 H 2.913647 4.308261 4.247041 5.307081 5.284610 44 H 9.651638 8.133084 10.353602 8.948789 10.033930 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327288 3.265164 0.000000 34 H 9.959647 2.608902 1.777350 0.000000 35 H 8.271462 3.056879 4.254529 4.738789 0.000000 36 H 9.999287 2.498745 4.718845 4.533596 1.773681 37 H 9.061950 2.475385 4.855803 4.874971 1.772259 38 H 8.700264 4.038326 2.603663 3.470057 3.477680 39 H 10.548644 4.311493 4.531879 4.585639 3.549688 40 H 13.927020 4.477942 6.132911 4.635490 6.447291 41 H 13.026646 5.789065 6.596795 6.113127 5.568034 42 H 11.771234 4.910169 3.575965 2.545159 6.840903 43 H 6.623870 5.149574 4.681483 5.390040 5.915655 44 H 11.009857 6.969150 4.770590 5.190582 7.126343 45 H 4.580013 6.836093 5.939904 7.091071 6.682273 46 H 4.595033 5.574946 4.423421 5.960564 3.854214 47 H 2.673218 8.949864 7.714394 9.121535 8.182249 48 H 2.673265 8.047482 6.637830 8.294741 6.107479 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163260 4.707228 2.416141 0.000000 40 H 4.955238 6.143327 6.051621 4.946092 0.000000 41 H 4.522485 6.287177 4.770826 2.497654 4.292754 42 H 6.428776 7.184705 4.526897 5.369511 4.672743 43 H 6.811778 5.584846 6.680560 8.355611 9.334179 44 H 7.266026 8.341989 3.683773 4.666417 7.111652 45 H 7.984722 6.706427 7.484882 9.329377 11.167910 46 H 5.552106 4.969903 4.337150 6.019859 9.470257 47 H 9.723137 8.513993 8.835233 10.768342 13.269629 48 H 7.863726 7.240190 6.406076 8.085250 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244340 0.000000 43 H 10.484356 7.601756 0.000000 44 H 5.792651 4.165204 9.321240 0.000000 45 H 11.664990 9.218086 2.253670 10.135878 0.000000 46 H 8.490702 7.914110 4.778582 7.370169 4.288527 47 H 13.215801 11.090483 4.696739 11.287927 2.452412 48 H 10.533791 10.054244 6.327492 8.902346 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989351300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1606 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2358 2251. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000002954 -0.000002158 2 9 0.000000432 -0.000002111 -0.000000399 3 9 -0.000000226 0.000001325 0.000000395 4 8 -0.000000293 0.000001418 0.000000544 5 7 -0.000000046 -0.000000847 0.000002880 6 7 0.000000128 -0.000000274 -0.000001390 7 7 -0.000000172 0.000000383 0.000003528 8 7 -0.000000003 -0.000000973 0.000005228 9 7 -0.000000471 0.000002180 -0.000000619 10 6 0.000000054 0.000000124 0.000000196 11 6 0.000000150 -0.000000348 -0.000001468 12 6 0.000000176 -0.000001205 0.000001277 13 6 -0.000000070 0.000000437 0.000000124 14 6 -0.000000087 0.000000969 -0.000002675 15 6 0.000000256 -0.000000988 -0.000001501 16 6 0.000000061 -0.000000769 0.000000090 17 6 -0.000000388 0.000001867 0.000000519 18 6 0.000000133 -0.000001089 -0.000001710 19 6 0.000000103 -0.000000433 0.000000017 20 6 -0.000000481 0.000002166 0.000000652 21 6 0.000000259 -0.000001732 0.000003897 22 6 0.000000622 -0.000002674 -0.000001844 23 6 -0.000000224 0.000001030 0.000000191 24 6 0.000000192 -0.000000438 -0.000001404 25 6 -0.000000168 0.000000227 0.000004976 26 6 0.000000324 -0.000001326 -0.000001731 27 6 -0.000000223 0.000001126 -0.000000903 28 6 0.000000130 -0.000000689 -0.000001432 29 6 -0.000000377 0.000001809 -0.000000653 30 6 -0.000000171 0.000000935 -0.000001065 31 6 -0.000000089 0.000001683 -0.000000828 32 1 0.000000300 -0.000001265 -0.000001855 33 1 0.000000205 -0.000001357 0.000001362 34 1 0.000000382 -0.000002313 0.000000962 35 1 -0.000000298 0.000001919 -0.000002269 36 1 -0.000000184 0.000001473 -0.000002598 37 1 -0.000000012 0.000000657 -0.000003802 38 1 -0.000000314 0.000001498 0.000001725 39 1 -0.000000530 0.000002757 0.000000803 40 1 0.000000255 -0.000001354 -0.000000251 41 1 -0.000000661 0.000003318 0.000000873 42 1 0.000000402 -0.000002740 0.000003482 43 1 0.000000769 -0.000003569 -0.000002146 44 1 -0.000000423 0.000001190 0.000005822 45 1 0.000000529 -0.000002492 -0.000002172 46 1 -0.000000307 0.000001738 -0.000000601 47 1 0.000000324 -0.000001274 -0.000001800 48 1 -0.000000549 0.000002986 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000091 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.50D-11 DEPred=-4.21D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.53214920D-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: 0.42697 0.57303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 -0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 0.00000 0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.74479 0.00000 -0.00000 0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 -0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 -0.00000 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-3.13976 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.689722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742055 2.564969 2 9 0 -3.544098 -1.096321 1.742061 3 9 0 -7.012055 -1.095468 -1.396323 4 8 0 -0.865229 0.259281 -1.277697 5 7 0 -2.115887 2.041384 0.698022 6 7 0 1.541448 -1.027588 0.241458 7 7 0 -1.825216 2.732976 -0.428536 8 7 0 -3.466610 3.760616 0.715351 9 7 0 8.631475 0.989032 -1.646332 10 6 0 -1.554564 -0.222003 -0.147387 11 6 0 -0.891105 -1.573617 0.259095 12 6 0 -1.418875 0.803656 1.001185 13 6 0 -3.034121 -0.459184 -0.479892 14 6 0 -0.807390 -2.533712 -0.931436 15 6 0 0.474807 -1.398853 0.874066 16 6 0 -3.958746 -0.882453 0.470401 17 6 0 -3.520392 -0.262410 -1.771219 18 6 0 2.647332 -0.984027 1.066491 19 6 0 -5.295151 -1.103971 0.198054 20 6 0 -4.854908 -0.471507 -2.097414 21 6 0 -3.096862 2.668733 1.361326 22 6 0 2.403785 -1.338286 2.362197 23 6 0 -5.719121 -0.888648 -1.101639 24 6 0 3.943468 -0.568810 0.499211 25 6 0 -2.662918 3.751178 -0.373855 26 6 0 5.124095 -0.627908 1.248154 27 6 0 4.002227 -0.102792 -0.818201 28 6 0 6.330495 -0.227878 0.702078 29 6 0 5.204172 0.298877 -1.375154 30 6 0 6.375565 0.238874 -0.615468 31 6 0 7.623718 0.653795 -1.186152 32 1 0 -1.536243 -2.013686 1.023193 33 1 0 -0.361604 1.030415 1.145514 34 1 0 -1.833018 0.414641 1.929564 35 1 0 -0.149578 -2.126528 -1.698743 36 1 0 -1.795144 -2.698586 -1.365867 37 1 0 -0.410378 -3.497902 -0.606857 38 1 0 -1.056858 1.213275 -1.356931 39 1 0 -2.821384 0.056178 -2.533923 40 1 0 -5.975928 -1.431741 0.973038 41 1 0 -5.224407 -0.316789 -3.103706 42 1 0 -3.499246 2.303487 2.295322 43 1 0 3.089959 -1.379060 3.194280 44 1 0 -2.689096 4.508827 -1.144018 45 1 0 5.108157 -0.995854 2.267417 46 1 0 3.089268 -0.058992 -1.398349 47 1 0 7.239664 -0.278052 1.289785 48 1 0 5.240083 0.660278 -2.396354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417732 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623199 4.258278 6.295466 0.000000 5 N 5.099198 3.602082 6.180500 2.939983 0.000000 6 N 2.557090 5.302765 8.709153 3.123452 4.796159 7 N 5.967283 4.725416 6.518964 2.786004 1.353484 8 N 7.173807 4.964874 6.372668 4.795703 2.186438 9 N 9.345742 12.809157 15.783779 9.531831 11.050304 10 C 3.869016 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690726 2.945400 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912641 14 C 3.907793 4.086962 6.386121 2.814969 5.029791 15 C 1.746878 4.122687 7.829420 3.029057 4.310211 16 C 5.222996 1.354544 3.585071 3.732191 3.463634 17 C 6.261880 3.610971 3.609189 2.750566 3.657493 18 C 2.535244 6.229191 9.969034 4.402171 5.654833 19 C 6.521446 2.334567 2.343047 4.864207 4.500105 20 C 7.398973 4.104898 2.352476 4.138058 4.650948 21 C 5.973847 3.810591 6.091188 4.213085 1.340094 22 C 1.716314 5.985017 10.141177 5.146600 5.883798 23 C 7.483055 3.586151 1.342122 4.990892 4.980679 24 C 3.981810 7.608325 11.130764 5.192947 6.600639 25 C 7.102586 5.362073 6.591693 4.030132 2.090827 26 C 4.703768 8.694879 12.429723 6.560413 7.735962 27 C 4.972218 8.030509 11.074026 4.902485 6.657908 28 C 6.076777 9.967114 13.534388 7.478989 8.745910 29 C 6.288668 9.391264 12.295562 6.070312 7.804976 30 C 6.760815 10.283016 13.476594 7.271042 8.779468 31 C 8.190625 11.677219 14.741436 8.498602 10.016757 32 H 2.769237 2.321597 6.056542 3.303139 4.109175 33 H 3.306461 3.873906 7.430264 2.592342 2.073600 34 H 3.422979 2.290406 6.337538 3.353696 2.059856 35 H 4.374098 4.941987 6.946088 2.526167 5.194453 36 H 4.778500 3.909643 5.457754 3.101852 5.179751 37 H 3.805962 4.594041 7.069447 3.843610 5.940973 38 H 5.231905 4.596124 6.387192 0.976271 2.455634 39 H 6.478652 4.487161 4.492454 2.333645 3.858010 40 H 6.916784 2.572489 2.607779 5.834775 5.199822 41 H 8.356736 5.187732 2.591753 4.761155 5.447661 42 H 5.871823 3.444822 6.125436 4.887053 2.129260 43 H 2.452044 6.797029 11.099764 6.190820 6.710557 44 H 8.040137 6.362245 7.082355 4.626338 3.132084 45 H 4.433534 8.668772 12.662245 7.058649 7.992160 46 H 4.901232 7.412137 10.154359 3.969118 5.991660 47 H 6.775763 10.824216 14.525662 8.518801 9.656930 48 H 7.110882 9.867825 12.417633 6.219890 8.098946 6 7 8 9 10 6 N 0.000000 7 N 5.091675 0.000000 8 N 6.944934 2.249154 0.000000 9 N 7.609139 10.670837 12.634195 0.000000 10 C 3.222647 2.980637 4.501276 10.366717 0.000000 11 C 2.493145 4.460060 5.940996 10.043771 1.559572 12 C 3.562885 2.435465 3.608121 10.394866 1.545835 13 C 4.666825 3.413792 4.407081 11.812876 1.534895 14 C 3.026735 5.387660 7.028650 10.100147 2.552841 15 C 1.294509 4.904986 6.494619 8.864854 2.558650 16 C 5.506869 4.293176 4.675498 12.903359 2.568647 17 C 5.500780 3.694422 4.729763 12.216774 2.550087 18 C 1.380420 6.004573 7.746949 6.860199 4.439607 19 C 6.837164 5.211067 5.222582 14.203286 3.858651 20 C 6.833221 4.715177 5.267816 13.572736 3.841501 21 C 6.035794 2.196547 1.321441 12.223800 3.607111 22 C 2.310345 6.499831 7.948109 7.763300 4.817948 23 C 7.385057 5.360198 5.476396 14.483162 4.324182 24 C 2.458987 6.711201 8.584865 5.385873 5.546776 25 C 6.394678 1.319648 1.353654 11.696665 4.131090 26 C 3.742799 7.899351 9.661430 4.826413 6.834967 27 C 2.834354 6.492496 8.547586 4.827817 5.598404 28 C 4.877159 8.749889 10.577879 3.505768 7.930686 29 C 4.217640 7.498881 9.567461 3.506602 6.889067 30 C 5.070201 8.573698 10.537654 2.591244 7.957289 31 C 6.469863 9.704603 11.673192 1.157465 9.278303 32 H 3.325008 4.972104 6.096199 10.932756 2.140262 33 H 2.945217 2.741990 4.156934 9.416559 2.159467 34 H 4.039399 3.306868 3.916438 11.073508 2.190109 35 H 2.798502 5.294900 7.175585 9.317529 2.829825 36 H 4.063074 5.511928 6.989031 11.063072 2.770566 37 H 3.260631 6.391980 7.985917 10.147324 3.500256 38 H 3.785169 1.939531 4.073107 9.695248 1.941838 39 H 5.283142 3.548275 4.969604 11.525017 2.716206 40 H 7.563695 6.044641 5.772664 15.036537 4.718821 41 H 7.581038 5.292646 5.856644 13.993376 4.713444 42 H 6.381458 3.225870 2.149558 12.822590 4.015808 43 H 3.352698 7.361561 8.691948 7.729669 5.837561 44 H 7.104149 2.100440 2.149791 11.865774 4.966003 45 H 4.102065 8.321297 9.927716 5.627697 7.128953 46 H 2.454158 5.734786 7.876336 5.645876 4.812136 47 H 5.842129 9.705203 11.457099 3.487610 8.911063 48 H 4.846323 7.621472 9.751990 3.488861 7.211346 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904736 3.076668 0.000000 15 C 1.508127 2.907445 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823983 4.481741 17 C 3.571356 3.638557 1.393810 3.636540 4.924495 18 C 3.676961 4.442309 5.911486 4.281161 2.220129 19 C 4.429438 4.394267 2.446961 4.843543 5.816904 20 C 4.741256 4.799342 2.435528 4.689839 6.172157 21 C 4.906914 2.534533 3.630135 6.128937 5.435025 22 C 3.915957 4.588354 6.198476 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182693 6.521385 24 C 4.943722 5.557910 7.046802 5.336501 3.586237 25 C 5.647423 3.482279 4.228024 6.576756 6.158364 26 C 6.168892 6.702299 8.340929 6.600395 4.727597 27 C 5.221934 5.789659 7.053486 5.390233 4.121436 28 C 7.359263 7.823443 9.441747 7.676890 5.974098 29 C 6.582507 7.054540 8.321395 6.660279 5.505285 30 C 7.540191 7.980340 9.436517 7.705966 6.302365 31 C 8.919210 9.304589 10.739043 9.017131 7.717822 32 H 1.092570 2.819871 2.630471 2.149937 2.108217 33 H 2.801266 1.090904 3.464563 4.149150 2.583527 34 H 2.762397 1.088455 2.830494 4.234385 3.119117 35 H 2.165341 4.181711 3.547707 1.089622 2.745672 36 H 2.173325 4.243844 2.708308 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717111 38 H 3.225799 2.420652 2.734207 3.779311 3.761191 39 H 3.766053 3.875919 2.128356 3.651255 4.959474 40 H 5.136659 5.075877 3.422148 5.617397 6.451578 41 H 5.627215 5.708555 3.420823 5.398476 7.033816 42 H 5.097112 2.872669 3.943412 6.407538 5.614302 43 H 4.949953 5.468409 7.200699 5.791725 3.496113 44 H 6.495969 4.465831 5.024066 7.292692 6.998830 45 H 6.352819 6.887940 8.610018 6.898649 4.855076 46 H 4.569964 5.179312 6.204805 4.639632 3.714095 47 H 8.297603 8.730617 10.426659 8.647364 6.869666 48 H 7.045081 7.477002 8.566708 6.994247 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633695 6.827455 0.000000 19 C 1.381747 2.781373 7.990721 0.000000 20 C 2.750574 1.389625 8.158221 2.421363 0.000000 21 C 3.761317 4.310895 6.813615 4.518735 4.991464 22 C 6.653455 7.303321 1.365162 8.000752 8.563180 23 C 2.360142 2.382210 8.643346 1.383949 1.382910 24 C 7.908488 7.807556 1.474510 9.259006 9.174058 25 C 4.884923 4.335525 7.259168 5.552315 5.060291 26 C 9.119632 9.163916 2.508819 10.482845 10.526052 27 C 8.102188 7.584426 2.482817 9.406188 8.956627 28 C 10.312643 10.156690 3.777598 11.669500 11.532985 29 C 9.421288 8.751567 3.760971 10.708817 10.114358 30 C 10.451529 9.975821 4.268980 11.775851 11.350080 31 C 11.800749 11.197004 5.702742 13.111176 12.562356 32 H 2.730162 3.848708 4.308639 3.954470 4.809370 33 H 4.129682 4.489618 3.621866 5.458313 5.741266 34 H 2.886230 4.123279 4.772285 4.158206 5.112106 35 H 4.556607 3.852606 4.095673 5.578565 5.003815 36 H 3.369182 3.012597 5.347118 4.151951 3.854503 37 H 4.537838 4.636414 4.297587 5.499073 5.579845 38 H 4.018977 2.901427 4.941876 5.074519 4.220425 39 H 3.346728 1.082510 6.629621 3.863828 2.145742 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833552 2.163827 8.933086 3.395037 1.083093 42 H 3.700228 4.808433 7.078008 4.385724 5.369780 43 H 7.573003 8.342651 2.208949 8.908598 9.588878 44 H 5.769251 4.883557 7.970900 6.332154 5.513931 45 H 9.243963 9.555123 2.738252 10.607675 10.889874 46 H 7.337902 6.623293 2.669538 8.598777 7.985536 47 H 11.244602 11.186992 4.651642 12.609347 12.561417 48 H 9.757908 8.831085 4.627893 10.992484 10.162635 21 22 23 24 25 21 C 0.000000 22 C 6.878594 0.000000 23 C 5.059387 8.842055 0.000000 24 C 7.796870 2.536422 9.799523 0.000000 25 C 2.090657 7.685057 5.603395 7.941592 0.000000 26 C 8.858035 3.024205 11.097966 1.399388 9.079916 27 C 7.926459 3.767810 9.757178 1.398642 7.711983 28 C 9.884332 4.405457 12.201773 2.419770 9.893028 29 C 9.056032 4.948763 10.991058 2.419813 8.649398 30 C 9.976913 5.208547 12.156854 2.794630 9.699940 31 C 11.201806 6.618675 13.431963 4.228409 10.773509 32 H 4.947212 4.215794 4.824633 5.691174 6.037781 33 H 3.195669 3.839067 6.118455 4.637766 3.873898 34 H 2.645964 4.605477 5.097897 6.031657 4.138473 35 H 6.406640 4.861298 5.736610 4.900052 6.528372 36 H 6.159558 5.777532 4.329351 6.398916 6.583052 37 H 7.008447 4.625877 5.935972 5.362737 7.594563 38 H 3.697147 5.684930 5.120542 5.623553 3.160193 39 H 4.698330 7.295129 3.367642 7.440010 4.282994 40 H 5.025303 8.494591 2.159903 9.968128 6.297047 41 H 5.777222 9.439749 2.140102 9.853652 5.528261 42 H 1.080585 6.936335 5.163033 8.177414 3.149564 43 H 7.617159 1.079287 9.813018 2.940813 8.493911 44 H 3.135119 8.509976 6.189958 8.513137 1.080679 45 H 9.031751 2.727613 11.339840 2.159958 9.481573 46 H 7.302362 4.030903 8.852348 2.142500 6.975287 47 H 10.748601 5.065559 13.191734 3.402125 10.819590 48 H 9.362623 5.889198 11.143591 3.402376 8.723623 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806694 6.141409 8.073276 7.518857 8.387845 33 H 5.731793 4.917657 6.823791 6.153599 7.008355 34 H 7.067718 6.470551 8.280247 7.775385 8.595866 35 H 6.224282 4.701951 7.166600 5.886419 7.024678 36 H 7.680930 6.375547 8.741099 7.614151 8.715059 37 H 6.504485 5.571582 7.605639 6.821216 7.746780 38 H 6.955616 5.255150 7.803167 6.327476 7.532605 39 H 8.826252 7.037801 9.711297 8.112410 9.396687 40 H 11.132490 10.224393 12.368135 11.554379 12.564779 41 H 11.230626 9.507897 12.165840 10.588777 11.876845 42 H 9.167968 8.470909 10.274728 9.656103 10.499867 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651656 8.133079 10.353620 8.948786 10.033939 45 H 1.083760 3.397305 2.129363 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327297 3.265163 0.000000 34 H 9.959655 2.608899 1.777350 0.000000 35 H 8.271461 3.056879 4.254532 4.738789 0.000000 36 H 9.999286 2.498744 4.718847 4.533594 1.773681 37 H 9.061946 2.475385 4.855805 4.874969 1.772258 38 H 8.700263 4.038326 2.603661 3.470057 3.477683 39 H 10.548639 4.311496 4.531878 4.585639 3.549687 40 H 13.927021 4.477944 6.132911 4.635490 6.447286 41 H 13.026640 5.789068 6.596794 6.113127 5.568031 42 H 11.771256 4.910160 3.575971 2.545159 6.840896 43 H 6.623870 5.149574 4.681485 5.390044 5.915656 44 H 11.009867 6.969149 4.770590 5.190581 7.126345 45 H 4.580014 6.836090 5.939925 7.091089 6.682262 46 H 4.595033 5.574947 4.423411 5.960556 3.854226 47 H 2.673218 8.949863 7.714413 9.121551 8.182240 48 H 2.673265 8.047483 6.637826 8.294738 6.107487 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980930 4.814119 0.000000 39 H 3.163265 4.707230 2.416141 0.000000 40 H 4.955232 6.143325 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428763 7.184696 4.526894 5.369497 4.672720 43 H 6.811778 5.584845 6.680555 8.355609 9.334185 44 H 7.266027 8.341990 3.683774 4.666414 7.111647 45 H 7.984711 6.706409 7.484889 9.329376 11.167916 46 H 5.552115 4.969917 4.337134 6.019850 9.470253 47 H 9.723129 8.513979 8.835238 10.768340 13.269635 48 H 7.863733 7.240199 6.406065 8.085241 11.896565 41 42 43 44 45 41 H 0.000000 42 H 6.244319 0.000000 43 H 10.484357 7.601770 0.000000 44 H 5.792646 4.165204 9.321240 0.000000 45 H 11.664989 9.218124 2.253674 10.135904 0.000000 46 H 8.490694 7.914102 4.778580 7.370152 4.288527 47 H 13.215799 11.090520 4.696741 11.287952 2.452413 48 H 10.533782 10.054245 6.327490 8.902334 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746829 0.0627171 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990561621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3488. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1468 423. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3488. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3050 817. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000002985 -0.000002204 2 9 0.000000395 -0.000002153 -0.000000439 3 9 -0.000000220 0.000001295 0.000000388 4 8 -0.000000339 0.000001362 0.000000534 5 7 0.000000095 -0.000001022 0.000002890 6 7 0.000000162 -0.000000074 -0.000001362 7 7 -0.000000297 0.000000350 0.000003446 8 7 0.000000155 -0.000000810 0.000005136 9 7 -0.000000308 0.000002247 -0.000000646 10 6 0.000000057 0.000000111 0.000000239 11 6 0.000000112 -0.000000318 -0.000001433 12 6 0.000000174 -0.000001176 0.000001353 13 6 -0.000000088 0.000000447 0.000000087 14 6 -0.000000073 0.000000960 -0.000002688 15 6 0.000000205 -0.000001072 -0.000001472 16 6 0.000000013 -0.000000774 0.000000138 17 6 -0.000000388 0.000001875 0.000000555 18 6 0.000000129 -0.000001296 -0.000001729 19 6 0.000000215 -0.000000437 0.000000085 20 6 -0.000000477 0.000002171 0.000000651 21 6 0.000000250 -0.000001759 0.000003897 22 6 0.000000604 -0.000002570 -0.000001852 23 6 -0.000000232 0.000001090 0.000000142 24 6 0.000000158 -0.000000438 -0.000001404 25 6 -0.000000289 0.000000292 0.000005020 26 6 0.000000403 -0.000001217 -0.000001686 27 6 -0.000000155 0.000001073 -0.000001002 28 6 0.000000134 -0.000000536 -0.000001502 29 6 -0.000000221 0.000001698 -0.000000619 30 6 -0.000000093 0.000000983 -0.000001098 31 6 -0.000000529 0.000001495 -0.000000714 32 1 0.000000307 -0.000001220 -0.000001898 33 1 0.000000184 -0.000001330 0.000001372 34 1 0.000000399 -0.000002334 0.000000962 35 1 -0.000000281 0.000001931 -0.000002306 36 1 -0.000000187 0.000001478 -0.000002599 37 1 -0.000000017 0.000000674 -0.000003804 38 1 -0.000000310 0.000001502 0.000001740 39 1 -0.000000521 0.000002744 0.000000783 40 1 0.000000242 -0.000001368 -0.000000254 41 1 -0.000000665 0.000003322 0.000000868 42 1 0.000000392 -0.000002771 0.000003555 43 1 0.000000769 -0.000003555 -0.000002140 44 1 -0.000000402 0.000001165 0.000005826 45 1 0.000000513 -0.000002388 -0.000002128 46 1 -0.000000284 0.000001644 -0.000000631 47 1 0.000000272 -0.000001182 -0.000001770 48 1 -0.000000551 0.000002876 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005826 RMS 0.000001589 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 0.000000082 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.64D-11 DEPred=-1.69D-11 R=-9.69D-01 Trust test=-9.69D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.53228681D-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: 0.55741 0.44259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 -0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A4 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 0.00000 1.79613 A8 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 -0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 -0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 -0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 0.00000 -0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 -0.00000 0.00000 0.00000 1.89185 A23 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 -0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 -0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 -0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 -0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 -0.00000 0.00000 -0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 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0.00001 1.06141 D62 -1.02769 -0.00000 0.00000 0.00001 0.00001 -1.02768 D63 1.94438 -0.00000 0.00000 0.00002 0.00002 1.94440 D64 -1.22742 -0.00000 0.00000 0.00002 0.00002 -1.22740 D65 -2.15643 -0.00000 0.00000 0.00001 0.00002 -2.15642 D66 0.95496 0.00000 0.00000 0.00002 0.00002 0.95497 D67 -0.09382 -0.00000 0.00000 0.00001 0.00002 -0.09380 D68 3.01757 0.00000 0.00000 0.00002 0.00002 3.01759 D69 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D72 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D73 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 -0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00182 D86 -3.13377 0.00000 -0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D89 -3.03203 -0.00000 -0.00001 0.00000 -0.00001 -3.03204 D90 0.11024 -0.00000 -0.00001 0.00000 -0.00001 0.11024 D91 0.11477 -0.00000 -0.00001 0.00000 -0.00000 0.11476 D92 -3.02614 -0.00000 -0.00001 0.00000 -0.00000 -3.02614 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 -0.00000 0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 0.00000 -0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.653582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742097 2.564955 2 9 0 -3.544091 -1.096312 1.742070 3 9 0 -7.012071 -1.095458 -1.396288 4 8 0 -0.865237 0.259257 -1.277718 5 7 0 -2.115863 2.041381 0.698002 6 7 0 1.541440 -1.027593 0.241454 7 7 0 -1.825203 2.732958 -0.428568 8 7 0 -3.466548 3.760643 0.715349 9 7 0 8.631460 0.989089 -1.646300 10 6 0 -1.554565 -0.222015 -0.147400 11 6 0 -0.891111 -1.573630 0.259084 12 6 0 -1.418861 0.803648 1.001166 13 6 0 -3.034127 -0.459190 -0.479891 14 6 0 -0.807396 -2.533726 -0.931447 15 6 0 0.474801 -1.398872 0.874057 16 6 0 -3.958747 -0.882448 0.470412 17 6 0 -3.520406 -0.262422 -1.771216 18 6 0 2.647324 -0.984040 1.066488 19 6 0 -5.295155 -1.103960 0.198076 20 6 0 -4.854926 -0.471514 -2.097400 21 6 0 -3.096808 2.668757 1.361325 22 6 0 2.403778 -1.338318 2.362189 23 6 0 -5.719134 -0.888643 -1.101616 24 6 0 3.943459 -0.568810 0.499214 25 6 0 -2.662883 3.751179 -0.373876 26 6 0 5.124084 -0.627906 1.248161 27 6 0 4.002218 -0.102777 -0.818192 28 6 0 6.330483 -0.227863 0.702091 29 6 0 5.204161 0.298905 -1.375138 30 6 0 6.375553 0.238903 -0.615450 31 6 0 7.623704 0.653838 -1.186126 32 1 0 -1.536251 -2.013697 1.023181 33 1 0 -0.361587 1.030398 1.145490 34 1 0 -1.833003 0.414639 1.929549 35 1 0 -0.149578 -2.126546 -1.698751 36 1 0 -1.795150 -2.698592 -1.365883 37 1 0 -0.410394 -3.497919 -0.606866 38 1 0 -1.056859 1.213254 -1.356955 39 1 0 -2.821402 0.056156 -2.533927 40 1 0 -5.975929 -1.431722 0.973066 41 1 0 -5.224432 -0.316800 -3.103690 42 1 0 -3.499179 2.303528 2.295333 43 1 0 3.089953 -1.379101 3.194272 44 1 0 -2.689062 4.508820 -1.144045 45 1 0 5.108146 -0.995862 2.267420 46 1 0 3.089259 -0.058979 -1.398342 47 1 0 7.239651 -0.278036 1.289800 48 1 0 5.240073 0.660316 -2.396335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623214 4.258280 6.295465 0.000000 5 N 5.099212 3.602087 6.180507 2.939983 0.000000 6 N 2.557090 5.302754 8.709154 3.123454 4.796135 7 N 5.967302 4.725415 6.518961 2.785998 1.353485 8 N 7.173817 4.964895 6.372713 4.795710 2.186438 9 N 9.345741 12.809137 15.783786 9.531829 11.050250 10 C 3.869024 2.879705 5.666304 1.408693 2.480469 11 C 2.834100 3.076587 6.358857 2.392051 3.842002 12 C 3.690739 2.945401 6.374825 2.407525 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912645 14 C 3.907784 4.086973 6.386132 2.814961 5.029791 15 C 1.746877 4.122679 7.829418 3.029064 4.310206 16 C 5.222990 1.354544 3.585071 3.732191 3.463639 17 C 6.261881 3.610971 3.609189 2.750565 3.657497 18 C 2.535244 6.229176 9.969032 4.402179 5.654813 19 C 6.521436 2.334567 2.343047 4.864207 4.500111 20 C 7.398971 4.104898 2.352476 4.138057 4.650954 21 C 5.973855 3.810613 6.091226 4.213092 1.340093 22 C 1.716314 5.985003 10.141171 5.146614 5.883795 23 C 7.483048 3.586152 1.342122 4.990891 4.980685 24 C 3.981810 7.608309 11.130766 5.192952 6.600606 25 C 7.102602 5.362082 6.591711 4.030133 2.090827 26 C 4.703768 8.694861 12.429722 6.560419 7.735930 27 C 4.972217 8.030494 11.074032 4.902484 6.657866 28 C 6.076777 9.967094 13.534389 7.478992 8.745870 29 C 6.288667 9.391248 12.295570 6.070310 7.804928 30 C 6.760815 10.282997 13.476599 7.271042 8.779421 31 C 8.190625 11.677200 14.741442 8.498600 10.016705 32 H 2.769235 2.321598 6.056534 3.303138 4.109180 33 H 3.306479 3.873904 7.430265 2.592346 2.073600 34 H 3.422989 2.290403 6.337534 3.353696 2.059856 35 H 4.374087 4.941998 6.946110 2.526162 5.194451 36 H 4.778495 3.909663 5.457768 3.101836 5.179752 37 H 3.805949 4.594048 7.069452 3.843605 5.940973 38 H 5.231922 4.596125 6.387194 0.976272 2.455633 39 H 6.478656 4.487161 4.492455 2.333643 3.858013 40 H 6.916772 2.572489 2.607778 5.834776 5.199828 41 H 8.356735 5.187733 2.591753 4.761155 5.447668 42 H 5.871827 3.444856 6.125487 4.887063 2.129260 43 H 2.452044 6.797014 11.099756 6.190835 6.710558 44 H 8.040154 6.362252 7.082371 4.626337 3.132084 45 H 4.433533 8.668754 12.662241 7.058658 7.992136 46 H 4.901232 7.412124 10.154367 3.969114 5.991617 47 H 6.775762 10.824196 14.525662 8.518806 9.656892 48 H 7.110882 9.867810 12.417643 6.219884 8.098892 6 7 8 9 10 6 N 0.000000 7 N 5.091656 0.000000 8 N 6.944907 2.249154 0.000000 9 N 7.609139 10.670790 12.634108 0.000000 10 C 3.222641 2.980632 4.501287 10.366705 0.000000 11 C 2.493145 4.460056 5.941004 10.043772 1.559572 12 C 3.562862 2.435465 3.608121 10.394826 1.545835 13 C 4.666823 3.413787 4.407106 11.812872 1.534896 14 C 3.026742 5.387651 7.028663 10.100161 2.552841 15 C 1.294509 4.904984 6.494614 8.864854 2.558650 16 C 5.506864 4.293173 4.675527 12.903349 2.568648 17 C 5.500783 3.694417 4.729794 12.216781 2.550087 18 C 1.380419 6.004563 7.746919 6.860199 4.439604 19 C 6.837160 5.211064 5.222618 14.203281 3.858652 20 C 6.833225 4.715173 5.267855 13.572747 3.841501 21 C 6.035765 2.196546 1.321442 12.223721 3.607122 22 C 2.310345 6.499838 7.948095 7.763299 4.817951 23 C 7.385058 5.360194 5.476437 14.483166 4.324182 24 C 2.458987 6.711179 8.584817 5.385873 5.546769 25 C 6.394656 1.319648 1.353653 11.696597 4.131093 26 C 3.742799 7.899331 9.661378 4.826412 6.834961 27 C 2.834354 6.492460 8.547527 4.827817 5.598394 28 C 4.877159 8.749861 10.577815 3.505767 7.930678 29 C 4.217641 7.498838 9.567391 3.506602 6.889056 30 C 5.070201 8.573659 10.537581 2.591244 7.957279 31 C 6.469863 9.704560 11.673111 1.157465 9.278292 32 H 3.325009 4.972103 6.096213 10.932758 2.140261 33 H 2.945186 2.741996 4.156927 9.416511 2.159467 34 H 4.039377 3.306868 3.916439 11.073466 2.190107 35 H 2.798506 5.294890 7.175595 9.317540 2.829826 36 H 4.063078 5.511914 6.989050 11.063083 2.770562 37 H 3.260647 6.391972 7.985929 10.147353 3.500255 38 H 3.785164 1.939525 4.073111 9.695231 1.941837 39 H 5.283147 3.548269 4.969630 11.525029 2.716204 40 H 7.563691 6.044639 5.772700 15.036529 4.718823 41 H 7.581045 5.292642 5.856685 13.993394 4.713444 42 H 6.381428 3.225870 2.149558 12.822504 4.015823 43 H 3.352698 7.361573 8.691935 7.729667 5.837565 44 H 7.104128 2.100440 2.149791 11.865706 4.966004 45 H 4.102065 8.321285 9.927671 5.627697 7.128950 46 H 2.454157 5.734746 7.876281 5.645876 4.812125 47 H 5.842129 9.705177 11.457034 3.487609 8.911056 48 H 4.846323 7.621422 9.751915 3.488861 7.211333 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531717 3.904734 3.076675 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151632 3.094453 1.391814 3.823995 4.481737 17 C 3.571356 3.638558 1.393810 3.636545 4.924497 18 C 3.676961 4.442292 5.911484 4.281164 2.220129 19 C 4.429438 4.394267 2.446961 4.843556 5.816900 20 C 4.741256 4.799343 2.435528 4.689847 6.172158 21 C 4.906922 2.534532 3.630160 6.128951 5.435018 22 C 3.915957 4.588351 6.198475 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182704 6.521383 24 C 4.943723 5.557884 7.046799 5.336508 3.586238 25 C 5.647425 3.482279 4.228034 6.576758 6.158361 26 C 6.168893 6.702274 8.340926 6.600402 4.727597 27 C 5.221934 5.789625 7.053483 5.390244 4.121436 28 C 7.359264 7.823413 9.441743 7.676899 5.974098 29 C 6.582508 7.054503 8.321392 6.660292 5.505286 30 C 7.540191 7.980305 9.436513 7.705977 6.302365 31 C 8.919210 9.304551 10.739039 9.017144 7.717822 32 H 1.092570 2.819876 2.630466 2.149937 2.108217 33 H 2.801263 1.090904 3.464564 4.149144 2.583519 34 H 2.762396 1.088455 2.830491 4.234386 3.119109 35 H 2.165341 4.181706 3.547720 1.089622 2.745669 36 H 2.173325 4.243843 2.708314 1.091592 3.443731 37 H 2.164219 4.701729 4.016712 1.092077 2.717113 38 H 3.225798 2.420652 2.734209 3.779305 3.761196 39 H 3.766051 3.875919 2.128356 3.651253 4.959477 40 H 5.136661 5.075878 3.422149 5.617411 6.451573 41 H 5.627215 5.708557 3.420823 5.398482 7.033819 42 H 5.097125 2.872670 3.943444 6.407560 5.614294 43 H 4.949953 5.468409 7.200699 5.791722 3.496113 44 H 6.495969 4.465831 5.024072 7.292690 6.998828 45 H 6.352819 6.887921 8.610015 6.898654 4.855076 46 H 4.569964 5.179277 6.204803 4.639644 3.714095 47 H 8.297604 8.730588 10.426655 8.647373 6.869666 48 H 7.045082 7.476961 8.566705 6.994261 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633687 6.827459 0.000000 19 C 1.381746 2.781372 7.990714 0.000000 20 C 2.750575 1.389625 8.158225 2.421363 0.000000 21 C 3.761346 4.310923 6.813583 4.518769 4.991498 22 C 6.653447 7.303324 1.365162 8.000743 8.563181 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908480 7.807561 1.474511 9.259000 9.174064 25 C 4.884934 4.335539 7.259149 5.552329 5.060308 26 C 9.119622 9.163920 2.508820 10.482837 10.526057 27 C 8.102181 7.584432 2.482817 9.406185 8.956636 28 C 10.312633 10.156695 3.777598 11.669492 11.532991 29 C 9.421281 8.751574 3.760971 10.708814 10.114368 30 C 10.451520 9.975827 4.268980 11.775845 11.350089 31 C 11.800740 11.197011 5.702742 13.111171 12.562366 32 H 2.730158 3.848700 4.308639 3.954464 4.809362 33 H 4.129681 4.489621 3.621843 5.458312 5.741269 34 H 2.886226 4.123276 4.772264 4.158202 5.112103 35 H 4.556623 3.852622 4.095672 5.578584 5.003834 36 H 3.369200 3.012595 5.347120 4.151970 3.854507 37 H 4.537844 4.636414 4.297597 5.499079 5.579847 38 H 4.018978 2.901430 4.941877 5.074520 4.220428 39 H 3.346728 1.082510 6.629628 3.863828 2.145743 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833552 2.163827 8.933093 3.395038 1.083093 42 H 3.700268 4.808468 7.077970 4.385772 5.369824 43 H 7.572994 8.342655 2.208949 8.908587 9.588879 44 H 5.769259 4.883567 7.970884 6.332165 5.513944 45 H 9.243952 9.555126 2.738252 10.607665 10.889876 46 H 7.337897 6.623300 2.669538 8.598776 7.985546 47 H 11.244591 11.186997 4.651642 12.609337 12.561423 48 H 9.757901 8.831093 4.627893 10.992482 10.162647 21 22 23 24 25 21 C 0.000000 22 C 6.878577 0.000000 23 C 5.059423 8.842050 0.000000 24 C 7.796823 2.536422 9.799523 0.000000 25 C 2.090658 7.685055 5.603411 7.941558 0.000000 26 C 8.857984 3.024204 11.097964 1.399389 9.079881 27 C 7.926403 3.767810 9.757181 1.398642 7.711936 28 C 9.884271 4.405456 12.201773 2.419770 9.892982 29 C 9.055966 4.948763 10.991063 2.419813 8.649341 30 C 9.976846 5.208546 12.156856 2.794630 9.699884 31 C 11.201731 6.618674 13.431966 4.228409 10.773446 32 H 4.947227 4.215793 4.824626 5.691174 6.037786 33 H 3.195660 3.839064 6.118456 4.637732 3.873897 34 H 2.645965 4.605469 5.097893 6.031628 4.138473 35 H 6.406650 4.861292 5.736630 4.900056 6.528372 36 H 6.159579 5.777531 4.329365 6.398922 6.583053 37 H 7.008459 4.625876 5.935977 5.362754 7.594565 38 H 3.697151 5.684941 5.120544 5.623549 3.160193 39 H 4.698352 7.295136 3.367642 7.440019 4.283006 40 H 5.025336 8.494579 2.159903 9.968120 6.297062 41 H 5.777256 9.439752 2.140102 9.853662 5.528279 42 H 1.080585 6.936311 5.163082 8.177361 3.149564 43 H 7.617143 1.079287 9.813012 2.940813 8.493913 44 H 3.135119 8.509978 6.189971 8.513106 1.080679 45 H 9.031707 2.727611 11.339837 2.159959 9.481547 46 H 7.302310 4.030904 8.852354 2.142500 6.975239 47 H 10.748539 5.065559 13.191733 3.402125 10.819545 48 H 9.362554 5.889198 11.143598 3.402376 8.723559 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806695 6.141409 8.073277 7.518858 8.387846 33 H 5.731763 4.917614 6.823754 6.153552 7.008311 34 H 7.067691 6.470518 8.280215 7.775347 8.595829 35 H 6.224285 4.701960 7.166605 5.886430 7.024686 36 H 7.680935 6.375555 8.741106 7.614160 8.715068 37 H 6.504502 5.571606 7.605660 6.821242 7.746805 38 H 6.955614 5.255137 7.803160 6.327459 7.532592 39 H 8.826261 7.037811 9.711307 8.112422 9.396697 40 H 11.132479 10.224388 12.368123 11.554374 12.564771 41 H 11.230636 9.507911 12.165852 10.588794 11.876860 42 H 9.167908 8.470850 10.274658 9.656034 10.499793 43 H 2.913646 4.308260 4.247040 5.307079 5.284608 44 H 9.651625 8.133034 10.353578 8.948730 10.033885 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327250 3.265166 0.000000 34 H 9.959616 2.608904 1.777350 0.000000 35 H 8.271471 3.056879 4.254521 4.738787 0.000000 36 H 9.999296 2.498747 4.718841 4.533598 1.773681 37 H 9.061973 2.475383 4.855800 4.874970 1.772259 38 H 8.700247 4.038326 2.603664 3.470056 3.477678 39 H 10.548650 4.311488 4.531881 4.585636 3.549698 40 H 13.927013 4.477940 6.132911 4.635488 6.447306 41 H 13.026657 5.789059 6.596797 6.113124 5.568050 42 H 11.771174 4.910182 3.575959 2.545161 6.840913 43 H 6.623868 5.149573 4.681487 5.390039 5.915649 44 H 11.009805 6.969152 4.770591 5.190582 7.126343 45 H 4.580013 6.836091 5.939902 7.091066 6.682262 46 H 4.595033 5.574948 4.423365 5.960523 3.854237 47 H 2.673218 8.949864 7.714379 9.121520 8.182245 48 H 2.673265 8.047484 6.637776 8.294698 6.107500 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980916 4.814115 0.000000 39 H 3.163252 4.707226 2.416143 0.000000 40 H 4.955255 6.143333 6.051623 4.946092 0.000000 41 H 4.522486 6.287179 4.770829 2.497655 4.292754 42 H 6.428796 7.184716 4.526900 5.369526 4.672769 43 H 6.811776 5.584842 6.680570 8.355617 9.334170 44 H 7.266023 8.341989 3.683772 4.666423 7.111659 45 H 7.984716 6.706422 7.484890 9.329384 11.167903 46 H 5.552123 4.969942 4.337117 6.019861 9.470250 47 H 9.723136 8.513999 8.835233 10.768350 13.269622 48 H 7.863743 7.240228 6.406044 8.085253 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244363 0.000000 43 H 10.484360 7.601743 0.000000 44 H 5.792661 4.165204 9.321246 0.000000 45 H 11.664996 9.218069 2.253671 10.135881 0.000000 46 H 8.490710 7.914050 4.778580 7.370105 4.288527 47 H 13.215810 11.090448 4.696739 11.287911 2.452413 48 H 10.533801 10.054173 6.327490 8.902269 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627174 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991409501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3499 3072. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000698 -0.000002900 -0.000001811 2 9 0.000000476 -0.000002171 -0.000000301 3 9 -0.000000317 0.000001322 0.000000318 4 8 -0.000000198 0.000001516 0.000000653 5 7 0.000000140 -0.000000697 0.000002764 6 7 -0.000000173 -0.000000490 -0.000001439 7 7 -0.000000237 0.000000421 0.000003830 8 7 -0.000000158 -0.000001094 0.000005294 9 7 -0.000000460 0.000002131 -0.000000618 10 6 -0.000000141 0.000000047 0.000000143 11 6 0.000000156 -0.000000444 -0.000001622 12 6 0.000000179 -0.000001359 0.000001334 13 6 -0.000000034 0.000000345 0.000000532 14 6 -0.000000171 0.000001131 -0.000002486 15 6 0.000000339 -0.000000848 -0.000001891 16 6 0.000000355 -0.000000598 -0.000000366 17 6 -0.000000384 0.000001844 0.000000502 18 6 0.000000564 -0.000000903 -0.000001354 19 6 -0.000000177 -0.000000478 -0.000000220 20 6 -0.000000335 0.000002231 0.000000535 21 6 0.000000064 -0.000001553 0.000003763 22 6 0.000000467 -0.000002735 -0.000002125 23 6 -0.000000159 0.000000931 0.000000643 24 6 0.000000046 -0.000000476 -0.000001409 25 6 0.000000026 0.000000176 0.000004809 26 6 0.000000171 -0.000001259 -0.000001743 27 6 -0.000000150 0.000001011 -0.000000754 28 6 0.000000225 -0.000000528 -0.000001712 29 6 -0.000000323 0.000001760 -0.000000743 30 6 -0.000000162 0.000000839 -0.000000853 31 6 -0.000000121 0.000001741 -0.000000851 32 1 0.000000260 -0.000001307 -0.000001832 33 1 0.000000222 -0.000001367 0.000001311 34 1 0.000000418 -0.000002225 0.000001000 35 1 -0.000000284 0.000001877 -0.000002300 36 1 -0.000000214 0.000001457 -0.000002612 37 1 0.000000036 0.000000622 -0.000003835 38 1 -0.000000391 0.000001460 0.000001656 39 1 -0.000000605 0.000002800 0.000000745 40 1 0.000000314 -0.000001352 -0.000000224 41 1 -0.000000632 0.000003340 0.000000873 42 1 0.000000452 -0.000002804 0.000003458 43 1 0.000000721 -0.000003580 -0.000002129 44 1 -0.000000460 0.000001214 0.000005879 45 1 0.000000536 -0.000002428 -0.000002125 46 1 -0.000000319 0.000001702 -0.000000666 47 1 0.000000274 -0.000001226 -0.000001766 48 1 -0.000000533 0.000002906 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000001593 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 0.000000055 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 9.55D-12 DEPred=-1.65D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.93381949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18981 -0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.846294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742071 2.564963 2 9 0 -3.544095 -1.096319 1.742063 3 9 0 -7.012061 -1.095461 -1.396311 4 8 0 -0.865231 0.259272 -1.277704 5 7 0 -2.115877 2.041383 0.698016 6 7 0 1.541445 -1.027592 0.241455 7 7 0 -1.825211 2.732969 -0.428546 8 7 0 -3.466587 3.760625 0.715353 9 7 0 8.631468 0.989055 -1.646320 10 6 0 -1.554564 -0.222008 -0.147392 11 6 0 -0.891107 -1.573623 0.259090 12 6 0 -1.418869 0.803652 1.001179 13 6 0 -3.034123 -0.459186 -0.479892 14 6 0 -0.807393 -2.533718 -0.931441 15 6 0 0.474805 -1.398861 0.874061 16 6 0 -3.958745 -0.882451 0.470405 17 6 0 -3.520397 -0.262412 -1.771218 18 6 0 2.647329 -0.984033 1.066490 19 6 0 -5.295153 -1.103966 0.198061 20 6 0 -4.854914 -0.471506 -2.097409 21 6 0 -3.096842 2.668740 1.361327 22 6 0 2.403782 -1.338299 2.362193 23 6 0 -5.719126 -0.888644 -1.101630 24 6 0 3.943465 -0.568811 0.499212 25 6 0 -2.662904 3.751178 -0.373860 26 6 0 5.124089 -0.627899 1.248159 27 6 0 4.002225 -0.102795 -0.818201 28 6 0 6.330489 -0.227864 0.702085 29 6 0 5.204169 0.298879 -1.375151 30 6 0 6.375560 0.238885 -0.615461 31 6 0 7.623712 0.653812 -1.186142 32 1 0 -1.536246 -2.013691 1.023188 33 1 0 -0.361597 1.030407 1.145505 34 1 0 -1.833011 0.414639 1.929559 35 1 0 -0.149579 -2.126535 -1.698748 36 1 0 -1.795148 -2.698589 -1.365873 37 1 0 -0.410384 -3.497909 -0.606862 38 1 0 -1.056858 1.213267 -1.356940 39 1 0 -2.821391 0.056173 -2.533925 40 1 0 -5.975928 -1.431734 0.973048 41 1 0 -5.224416 -0.316788 -3.103700 42 1 0 -3.499220 2.303500 2.295327 43 1 0 3.089956 -1.379077 3.194277 44 1 0 -2.689083 4.508825 -1.144025 45 1 0 5.108151 -0.995842 2.267423 46 1 0 3.089267 -0.059002 -1.398351 47 1 0 7.239656 -0.278030 1.289795 48 1 0 5.240081 0.660278 -2.396352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417727 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099202 3.602085 6.180502 2.939983 0.000000 6 N 2.557090 5.302760 8.709154 3.123453 4.796151 7 N 5.967289 4.725416 6.518962 2.786002 1.353484 8 N 7.173809 4.964881 6.372682 4.795706 2.186438 9 N 9.345742 12.809148 15.783781 9.531829 11.050283 10 C 3.869018 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358858 2.392051 3.842002 12 C 3.690730 2.945401 6.374825 2.407524 1.452483 13 C 5.022097 2.367086 4.131424 2.420078 2.912642 14 C 3.907790 4.086965 6.386125 2.814966 5.029791 15 C 1.746878 4.122683 7.829419 3.029059 4.310209 16 C 5.222993 1.354544 3.585071 3.732191 3.463636 17 C 6.261880 3.610971 3.609189 2.750566 3.657494 18 C 2.535244 6.229185 9.969033 4.402174 5.654825 19 C 6.521442 2.334567 2.343047 4.864207 4.500107 20 C 7.398972 4.104898 2.352476 4.138058 4.650950 21 C 5.973849 3.810599 6.091200 4.213088 1.340094 22 C 1.716314 5.985011 10.141175 5.146604 5.883796 23 C 7.483052 3.586151 1.342122 4.990892 4.980681 24 C 3.981810 7.608318 11.130765 5.192948 6.600626 25 C 7.102591 5.362076 6.591698 4.030133 2.090827 26 C 4.703768 8.694871 12.429722 6.560413 7.735945 27 C 4.972218 8.030503 11.074028 4.902485 6.657896 28 C 6.076777 9.967105 13.534387 7.478987 8.745890 29 C 6.288668 9.391258 12.295565 6.070312 7.804961 30 C 6.760815 10.283008 13.476595 7.271041 8.779449 31 C 8.190626 11.677211 14.741438 8.498600 10.016736 32 H 2.769236 2.321597 6.056540 3.303139 4.109177 33 H 3.306467 3.873905 7.430264 2.592343 2.073601 34 H 3.422981 2.290405 6.337537 3.353696 2.059856 35 H 4.374095 4.941990 6.946096 2.526165 5.194453 36 H 4.778498 3.909649 5.457759 3.101848 5.179752 37 H 3.805958 4.594043 7.069450 3.843609 5.940973 38 H 5.231911 4.596124 6.387192 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333645 3.858010 40 H 6.916779 2.572489 2.607779 5.834776 5.199824 41 H 8.356736 5.187732 2.591753 4.761155 5.447662 42 H 5.871823 3.444834 6.125453 4.887056 2.129260 43 H 2.452043 6.797022 11.099761 6.190825 6.710556 44 H 8.040143 6.362247 7.082359 4.626338 3.132084 45 H 4.433534 8.668763 12.662244 7.058649 7.992143 46 H 4.901232 7.412133 10.154363 3.969119 5.991652 47 H 6.775763 10.824206 14.525661 8.518800 9.656909 48 H 7.110882 9.867820 12.417637 6.219889 8.098931 6 7 8 9 10 6 N 0.000000 7 N 5.091669 0.000000 8 N 6.944925 2.249154 0.000000 9 N 7.609139 10.670818 12.634161 0.000000 10 C 3.222645 2.980635 4.501280 10.366712 0.000000 11 C 2.493145 4.460059 5.940999 10.043772 1.559572 12 C 3.562877 2.435465 3.608121 10.394850 1.545835 13 C 4.666824 3.413790 4.407089 11.812873 1.534895 14 C 3.026738 5.387657 7.028655 10.100153 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506867 4.293175 4.675508 12.903354 2.568647 17 C 5.500782 3.694419 4.729773 12.216775 2.550087 18 C 1.380420 6.004569 7.746937 6.860199 4.439605 19 C 6.837162 5.211066 5.222594 14.203283 3.858652 20 C 6.833222 4.715175 5.267828 13.572739 3.841501 21 C 6.035784 2.196547 1.321441 12.223770 3.607115 22 C 2.310345 6.499833 7.948102 7.763301 4.817948 23 C 7.385057 5.360196 5.476409 14.483162 4.324182 24 C 2.458987 6.711192 8.584847 5.385873 5.546773 25 C 6.394671 1.319648 1.353654 11.696638 4.131091 26 C 3.742799 7.899338 9.661405 4.826413 6.834963 27 C 2.834353 6.492487 8.547569 4.827817 5.598401 28 C 4.877160 8.749874 10.577850 3.505768 7.930681 29 C 4.217640 7.498869 9.567439 3.506602 6.889063 30 C 5.070201 8.573682 10.537626 2.591244 7.957285 31 C 6.469863 9.704586 11.673161 1.157465 9.278298 32 H 3.325008 4.972104 6.096204 10.932757 2.140262 33 H 2.945205 2.741992 4.156932 9.416540 2.159467 34 H 4.039391 3.306868 3.916438 11.073491 2.190109 35 H 2.798504 5.294897 7.175588 9.317534 2.829825 36 H 4.063076 5.511924 6.989038 11.063078 2.770565 37 H 3.260636 6.391977 7.985921 10.147336 3.500255 38 H 3.785168 1.939529 4.073109 9.695241 1.941838 39 H 5.283145 3.548272 4.969612 11.525021 2.716206 40 H 7.563693 6.044640 5.772676 15.036533 4.718822 41 H 7.581041 5.292643 5.856656 13.993382 4.713444 42 H 6.381447 3.225870 2.149558 12.822556 4.015813 43 H 3.352698 7.361564 8.691942 7.729670 5.837561 44 H 7.104142 2.100440 2.149791 11.865748 4.966004 45 H 4.102066 8.321285 9.927690 5.627697 7.128949 46 H 2.454157 5.734781 7.876326 5.645876 4.812134 47 H 5.842129 9.705186 11.457066 3.487610 8.911058 48 H 4.846323 7.621461 9.751970 3.488861 7.211342 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823987 4.481739 17 C 3.571356 3.638557 1.393810 3.636543 4.924495 18 C 3.676961 4.442302 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843547 5.816902 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906917 2.534532 3.630144 6.128942 5.435022 22 C 3.915956 4.588352 6.198475 4.752757 2.437039 23 C 5.062659 5.077192 2.789307 5.182697 6.521384 24 C 4.943722 5.557899 7.046800 5.336504 3.586237 25 C 5.647424 3.482279 4.228027 6.576757 6.158363 26 C 6.168893 6.702286 8.340926 6.600400 4.727598 27 C 5.221933 5.789649 7.053485 5.390235 4.121436 28 C 7.359264 7.823428 9.441744 7.676896 5.974098 29 C 6.582507 7.054528 8.321394 6.660282 5.505285 30 C 7.540191 7.980326 9.436515 7.705971 6.302365 31 C 8.919210 9.304574 10.739041 9.017137 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464563 4.149148 2.583524 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181709 3.547711 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734207 3.779309 3.761193 39 H 3.766054 3.875919 2.128356 3.651256 4.959476 40 H 5.136659 5.075877 3.422148 5.617401 6.451576 41 H 5.627216 5.708555 3.420823 5.398479 7.033817 42 H 5.097116 2.872669 3.943423 6.407545 5.614298 43 H 4.949953 5.468408 7.200698 5.791725 3.496113 44 H 6.495969 4.465831 5.024068 7.292692 6.998830 45 H 6.352820 6.887927 8.610015 6.898656 4.855077 46 H 4.569963 5.179305 6.204806 4.639631 3.714094 47 H 8.297604 8.730601 10.426656 8.647371 6.869666 48 H 7.045080 7.476990 8.566707 6.994249 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827457 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750574 1.389625 8.158222 2.421363 0.000000 21 C 3.761327 4.310904 6.813602 4.518747 4.991475 22 C 6.653451 7.303322 1.365162 8.000748 8.563180 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807558 1.474510 9.259003 9.174060 25 C 4.884927 4.335529 7.259160 5.552320 5.060296 26 C 9.119626 9.163916 2.508820 10.482841 10.526053 27 C 8.102186 7.584428 2.482817 9.406187 8.956631 28 C 10.312638 10.156691 3.777598 11.669496 11.532986 29 C 9.421285 8.751569 3.760971 10.708816 10.114361 30 C 10.451525 9.975823 4.268980 11.775848 11.350083 31 C 11.800745 11.197006 5.702743 13.111174 12.562359 32 H 2.730160 3.848706 4.308639 3.954467 4.809367 33 H 4.129681 4.489619 3.621857 5.458313 5.741266 34 H 2.886230 4.123278 4.772276 4.158205 5.112105 35 H 4.556612 3.852612 4.095674 5.578571 5.003821 36 H 3.369188 3.012598 5.347120 4.151957 3.854505 37 H 4.537840 4.636415 4.297591 5.499075 5.579847 38 H 4.018977 2.901427 4.941877 5.074519 4.220425 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700242 4.808445 7.077993 4.385741 5.369794 43 H 7.572999 8.342652 2.208949 8.908594 9.588878 44 H 5.769253 4.883560 7.970894 6.332158 5.513934 45 H 9.243957 9.555123 2.738252 10.607670 10.889874 46 H 7.337901 6.623296 2.669538 8.598777 7.985540 47 H 11.244596 11.186992 4.651642 12.609341 12.561418 48 H 9.757906 8.831088 4.627893 10.992484 10.162639 21 22 23 24 25 21 C 0.000000 22 C 6.878587 0.000000 23 C 5.059399 8.842052 0.000000 24 C 7.796852 2.536422 9.799523 0.000000 25 C 2.090657 7.685055 5.603400 7.941579 0.000000 26 C 8.858010 3.024204 11.097964 1.399388 9.079897 27 C 7.926443 3.767810 9.757179 1.398642 7.711971 28 C 9.884304 4.405457 12.201772 2.419770 9.893005 29 C 9.056011 4.948763 10.991060 2.419813 8.649381 30 C 9.976887 5.208547 12.156854 2.794630 9.699918 31 C 11.201777 6.618675 13.431963 4.228409 10.773484 32 H 4.947217 4.215793 4.824631 5.691174 6.037783 33 H 3.195666 3.839065 6.118455 4.637752 3.873898 34 H 2.645964 4.605473 5.097896 6.031645 4.138473 35 H 6.406643 4.861297 5.736617 4.900055 6.528372 36 H 6.159566 5.777532 4.329357 6.398919 6.583053 37 H 7.008451 4.625877 5.935975 5.362744 7.594564 38 H 3.697149 5.684934 5.120542 5.623552 3.160193 39 H 4.698337 7.295132 3.367642 7.440013 4.282997 40 H 5.025314 8.494586 2.159903 9.968124 6.297052 41 H 5.777233 9.439750 2.140102 9.853656 5.528266 42 H 1.080585 6.936325 5.163049 8.177393 3.149564 43 H 7.617151 1.079287 9.813015 2.940814 8.493911 44 H 3.135119 8.509976 6.189962 8.513125 1.080679 45 H 9.031726 2.727612 11.339838 2.159959 9.481555 46 H 7.302352 4.030904 8.852351 2.142500 6.975280 47 H 10.748570 5.065559 13.191732 3.402125 10.819565 48 H 9.362604 5.889198 11.143594 3.402376 8.723607 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141408 8.073277 7.518857 8.387845 33 H 5.731777 4.917644 6.823773 6.153583 7.008337 34 H 7.067704 6.470541 8.280231 7.775372 8.595851 35 H 6.224287 4.701953 7.166605 5.886422 7.024683 36 H 7.680935 6.375548 8.741104 7.614153 8.715064 37 H 6.504495 5.571587 7.605650 6.821222 7.746790 38 H 6.955613 5.255148 7.803162 6.327472 7.532599 39 H 8.826255 7.037806 9.711300 8.112415 9.396691 40 H 11.132485 10.224391 12.368129 11.554377 12.564775 41 H 11.230629 9.507902 12.165843 10.588783 11.876850 42 H 9.167940 8.470890 10.274697 9.656081 10.499838 43 H 2.913648 4.308260 4.247042 5.307080 5.284610 44 H 9.651639 8.133068 10.353599 8.948770 10.033918 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327278 3.265164 0.000000 34 H 9.959639 2.608901 1.777350 0.000000 35 H 8.271466 3.056879 4.254528 4.738789 0.000000 36 H 9.999291 2.498745 4.718845 4.533596 1.773681 37 H 9.061957 2.475385 4.855803 4.874970 1.772259 38 H 8.700257 4.038327 2.603662 3.470057 3.477681 39 H 10.548643 4.311494 4.531879 4.585638 3.549692 40 H 13.927017 4.477942 6.132911 4.635490 6.447292 41 H 13.026646 5.789065 6.596794 6.113126 5.568038 42 H 11.771224 4.910167 3.575967 2.545159 6.840901 43 H 6.623870 5.149574 4.681484 5.390040 5.915655 44 H 11.009843 6.969151 4.770590 5.190581 7.126345 45 H 4.580014 6.836092 5.939909 7.091074 6.682268 46 H 4.595034 5.574946 4.423401 5.960549 3.854225 47 H 2.673218 8.949864 7.714394 9.121534 8.182247 48 H 2.673265 8.047482 6.637812 8.294726 6.107489 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163263 4.707231 2.416141 0.000000 40 H 4.955239 6.143327 6.051621 4.946092 0.000000 41 H 4.522488 6.287180 4.770826 2.497654 4.292754 42 H 6.428774 7.184703 4.526896 5.369507 4.672737 43 H 6.811778 5.584845 6.680561 8.355612 9.334178 44 H 7.266027 8.341990 3.683774 4.666416 7.111651 45 H 7.984718 6.706421 7.484885 9.329379 11.167910 46 H 5.552114 4.969919 4.337135 6.019856 9.470252 47 H 9.723135 8.513991 8.835232 10.768342 13.269628 48 H 7.863734 7.240204 6.406062 8.085246 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244333 0.000000 43 H 10.484357 7.601758 0.000000 44 H 5.792649 4.165204 9.321241 0.000000 45 H 11.664991 9.218095 2.253672 10.135886 0.000000 46 H 8.490700 7.914091 4.778581 7.370146 4.288527 47 H 13.215802 11.090485 4.696740 11.287928 2.452413 48 H 10.533789 10.054224 6.327491 8.902319 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991745634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3313 2884. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000541 -0.000003011 -0.000002170 2 9 0.000000385 -0.000002138 -0.000000490 3 9 -0.000000179 0.000001303 0.000000398 4 8 -0.000000333 0.000001347 0.000000527 5 7 0.000000222 -0.000001096 0.000002851 6 7 0.000000130 -0.000000038 -0.000001268 7 7 -0.000000313 0.000000370 0.000003452 8 7 0.000000206 -0.000000802 0.000005074 9 7 -0.000000371 0.000002241 -0.000000612 10 6 0.000000104 0.000000139 0.000000208 11 6 0.000000152 -0.000000372 -0.000001403 12 6 0.000000161 -0.000001173 0.000001383 13 6 -0.000000036 0.000000465 0.000000071 14 6 -0.000000071 0.000000955 -0.000002693 15 6 0.000000287 -0.000001063 -0.000001546 16 6 -0.000000011 -0.000000826 0.000000329 17 6 -0.000000467 0.000001876 0.000000434 18 6 0.000000134 -0.000001325 -0.000001798 19 6 0.000000195 -0.000000422 0.000000062 20 6 -0.000000471 0.000002161 0.000000679 21 6 0.000000145 -0.000001666 0.000003876 22 6 0.000000640 -0.000002542 -0.000001892 23 6 -0.000000256 0.000001102 0.000000082 24 6 0.000000167 -0.000000447 -0.000001376 25 6 -0.000000353 0.000000303 0.000005083 26 6 0.000000336 -0.000001275 -0.000001705 27 6 -0.000000173 0.000001105 -0.000000964 28 6 0.000000133 -0.000000652 -0.000001347 29 6 -0.000000387 0.000001765 -0.000000683 30 6 -0.000000178 0.000000969 -0.000001078 31 6 -0.000000273 0.000001567 -0.000000839 32 1 0.000000287 -0.000001209 -0.000001898 33 1 0.000000188 -0.000001330 0.000001361 34 1 0.000000389 -0.000002342 0.000000981 35 1 -0.000000281 0.000001933 -0.000002306 36 1 -0.000000202 0.000001480 -0.000002599 37 1 -0.000000025 0.000000682 -0.000003799 38 1 -0.000000329 0.000001504 0.000001749 39 1 -0.000000500 0.000002732 0.000000786 40 1 0.000000246 -0.000001361 -0.000000239 41 1 -0.000000657 0.000003314 0.000000882 42 1 0.000000401 -0.000002785 0.000003582 43 1 0.000000774 -0.000003558 -0.000002131 44 1 -0.000000401 0.000001147 0.000005833 45 1 0.000000537 -0.000002437 -0.000002171 46 1 -0.000000265 0.000001701 -0.000000605 47 1 0.000000317 -0.000001237 -0.000001786 48 1 -0.000000543 0.000002947 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005833 RMS 0.000001593 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 0.000000070 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.37D-11 DEPred=-9.85D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.18358248D-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= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 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2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 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0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.724798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748005 -1.742121 2.564951 2 9 0 -3.544087 -1.096299 1.742078 3 9 0 -7.012080 -1.095452 -1.396266 4 8 0 -0.865240 0.259238 -1.277732 5 7 0 -2.115848 2.041381 0.697983 6 7 0 1.541436 -1.027597 0.241455 7 7 0 -1.825190 2.732947 -0.428594 8 7 0 -3.466515 3.760657 0.715329 9 7 0 8.631446 0.989134 -1.646280 10 6 0 -1.554565 -0.222024 -0.147406 11 6 0 -0.891114 -1.573639 0.259084 12 6 0 -1.418851 0.803645 1.001153 13 6 0 -3.034129 -0.459195 -0.479890 14 6 0 -0.807402 -2.533740 -0.931443 15 6 0 0.474798 -1.398883 0.874057 16 6 0 -3.958747 -0.882442 0.470421 17 6 0 -3.520412 -0.262434 -1.771214 18 6 0 2.647320 -0.984050 1.066488 19 6 0 -5.295158 -1.103949 0.198091 20 6 0 -4.854935 -0.471522 -2.097392 21 6 0 -3.096780 2.668772 1.361310 22 6 0 2.403777 -1.338338 2.362187 23 6 0 -5.719140 -0.888640 -1.101601 24 6 0 3.943454 -0.568810 0.499218 25 6 0 -2.662859 3.751176 -0.373902 26 6 0 5.124084 -0.627938 1.248153 27 6 0 4.002205 -0.102736 -0.818175 28 6 0 6.330481 -0.227883 0.702088 29 6 0 5.204147 0.298958 -1.375116 30 6 0 6.375543 0.238926 -0.615438 31 6 0 7.623692 0.653873 -1.186110 32 1 0 -1.536256 -2.013701 1.023182 33 1 0 -0.361576 1.030390 1.145472 34 1 0 -1.832993 0.414644 1.929538 35 1 0 -0.149579 -2.126567 -1.698746 36 1 0 -1.795156 -2.698602 -1.365881 37 1 0 -0.410407 -3.497935 -0.606857 38 1 0 -1.056856 1.213235 -1.356972 39 1 0 -2.821409 0.056135 -2.533930 40 1 0 -5.975930 -1.431703 0.973085 41 1 0 -5.224444 -0.316815 -3.103681 42 1 0 -3.499146 2.303554 2.295325 43 1 0 3.089953 -1.379125 3.194269 44 1 0 -2.689038 4.508812 -1.144078 45 1 0 5.108151 -0.995928 2.267400 46 1 0 3.089242 -0.058914 -1.398316 47 1 0 7.239653 -0.278080 1.289788 48 1 0 5.240052 0.660402 -2.396302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417721 0.000000 3 F 8.736609 4.677198 0.000000 4 O 4.623224 4.258280 6.295465 0.000000 5 N 5.099226 3.602088 6.180509 2.939984 0.000000 6 N 2.557090 5.302747 8.709154 3.123453 4.796120 7 N 5.967318 4.725415 6.518961 2.785996 1.353485 8 N 7.173830 4.964901 6.372727 4.795712 2.186438 9 N 9.345740 12.809122 15.783786 9.531821 11.050209 10 C 3.869031 2.879706 5.666304 1.408693 2.480469 11 C 2.834100 3.076588 6.358857 2.392051 3.842002 12 C 3.690753 2.945401 6.374825 2.407525 1.452483 13 C 5.022101 2.367087 4.131424 2.420078 2.912646 14 C 3.907778 4.086979 6.386138 2.814958 5.029791 15 C 1.746876 4.122675 7.829417 3.029069 4.310204 16 C 5.222990 1.354544 3.585071 3.732192 3.463640 17 C 6.261884 3.610971 3.609189 2.750565 3.657499 18 C 2.535244 6.229169 9.969031 4.402182 5.654803 19 C 6.521434 2.334567 2.343047 4.864207 4.500112 20 C 7.398972 4.104899 2.352475 4.138057 4.650957 21 C 5.973868 3.810620 6.091238 4.213095 1.340093 22 C 1.716314 5.984998 10.141170 5.146622 5.883798 23 C 7.483047 3.586152 1.342122 4.990891 4.980687 24 C 3.981809 7.608299 11.130765 5.192951 6.600586 25 C 7.102617 5.362084 6.591718 4.030133 2.090827 26 C 4.703767 8.694856 12.429722 6.560425 7.735926 27 C 4.972217 8.030479 11.074030 4.902472 6.657818 28 C 6.076776 9.967086 13.534389 7.478995 8.745858 29 C 6.288667 9.391232 12.295569 6.070297 7.804876 30 C 6.760814 10.282984 13.476598 7.271037 8.779387 31 C 8.190624 11.677186 14.741442 8.498594 10.016667 32 H 2.769234 2.321599 6.056530 3.303138 4.109181 33 H 3.306495 3.873903 7.430265 2.592348 2.073600 34 H 3.423001 2.290400 6.337532 3.353696 2.059857 35 H 4.374079 4.942004 6.946122 2.526161 5.194450 36 H 4.778490 3.909674 5.457775 3.101827 5.179751 37 H 3.805938 4.594051 7.069454 3.843604 5.940973 38 H 5.231934 4.596126 6.387196 0.976272 2.455632 39 H 6.478659 4.487161 4.492455 2.333642 3.858015 40 H 6.916769 2.572490 2.607777 5.834776 5.199830 41 H 8.356736 5.187733 2.591753 4.761155 5.447670 42 H 5.871838 3.444866 6.125503 4.887067 2.129260 43 H 2.452045 6.797009 11.099754 6.190845 6.710563 44 H 8.040169 6.362254 7.082377 4.626336 3.132084 45 H 4.433533 8.668752 12.662241 7.058668 7.992151 46 H 4.901231 7.412105 10.154365 3.969092 5.991550 47 H 6.775762 10.824191 14.525663 8.518812 9.656890 48 H 7.110881 9.867791 12.417642 6.219865 8.098825 6 7 8 9 10 6 N 0.000000 7 N 5.091643 0.000000 8 N 6.944890 2.249154 0.000000 9 N 7.609139 10.670749 12.634049 0.000000 10 C 3.222635 2.980630 4.501290 10.366694 0.000000 11 C 2.493145 4.460054 5.941007 10.043773 1.559572 12 C 3.562848 2.435465 3.608121 10.394796 1.545835 13 C 4.666820 3.413786 4.407114 11.812865 1.534896 14 C 3.026748 5.387647 7.028668 10.100173 2.552841 15 C 1.294509 4.904983 6.494612 8.864854 2.558651 16 C 5.506860 4.293172 4.675536 12.903340 2.568649 17 C 5.500784 3.694416 4.729805 12.216779 2.550087 18 C 1.380419 6.004555 7.746904 6.860199 4.439601 19 C 6.837157 5.211063 5.222630 14.203274 3.858652 20 C 6.833226 4.715173 5.267869 13.572748 3.841501 21 C 6.035749 2.196547 1.321442 12.223669 3.607126 22 C 2.310345 6.499845 7.948094 7.763298 4.817954 23 C 7.385057 5.360193 5.476451 14.483164 4.324182 24 C 2.458987 6.711161 8.584790 5.385872 5.546764 25 C 6.394641 1.319648 1.353653 11.696545 4.131094 26 C 3.742798 7.899332 9.661369 4.826412 6.834961 27 C 2.834355 6.492411 8.547468 4.827817 5.598379 28 C 4.877159 8.749853 10.577794 3.505767 7.930675 29 C 4.217642 7.498785 9.567324 3.506602 6.889040 30 C 5.070201 8.573627 10.537534 2.591244 7.957269 31 C 6.469863 9.704523 11.673057 1.157465 9.278281 32 H 3.325009 4.972102 6.096218 10.932759 2.140261 33 H 2.945167 2.741998 4.156925 9.416476 2.159467 34 H 4.039362 3.306868 3.916440 11.073437 2.190107 35 H 2.798508 5.294887 7.175599 9.317550 2.829827 36 H 4.063082 5.511908 6.989056 11.063094 2.770560 37 H 3.260658 6.391970 7.985933 10.147378 3.500255 38 H 3.785157 1.939522 4.073112 9.695211 1.941837 39 H 5.283148 3.548268 4.969640 11.525029 2.716204 40 H 7.563688 6.044638 5.772712 15.036521 4.718824 41 H 7.581048 5.292642 5.856699 13.993399 4.713445 42 H 6.381411 3.225870 2.149557 12.822450 4.015829 43 H 3.352698 7.361583 8.691936 7.729664 5.837569 44 H 7.104113 2.100439 2.149791 11.865652 4.966004 45 H 4.102062 8.321305 9.927684 5.627697 7.128955 46 H 2.454160 5.734675 7.876202 5.645876 4.812102 47 H 5.842128 9.705179 11.457025 3.487609 8.911057 48 H 4.846325 7.621350 9.751827 3.488861 7.211312 11 12 13 14 15 11 C 0.000000 12 C 2.545713 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531717 3.904733 3.076679 0.000000 15 C 1.508127 2.907437 3.876693 2.488327 0.000000 16 C 3.151633 3.094453 1.391814 3.824001 4.481735 17 C 3.571355 3.638558 1.393810 3.636547 4.924498 18 C 3.676960 4.442282 5.911482 4.281166 2.220128 19 C 4.429439 4.394267 2.446961 4.843563 5.816898 20 C 4.741256 4.799344 2.435528 4.689850 6.172159 21 C 4.906925 2.534533 3.630168 6.128956 5.435016 22 C 3.915957 4.588354 6.198477 4.752753 2.437039 23 C 5.062660 5.077193 2.789307 5.182710 6.521383 24 C 4.943723 5.557867 7.046796 5.336514 3.586238 25 C 5.647425 3.482279 4.228037 6.576758 6.158360 26 C 6.168891 6.702271 8.340926 6.600398 4.727596 27 C 5.221936 5.789588 7.053474 5.390263 4.121437 28 C 7.359263 7.823403 9.441742 7.676899 5.974097 29 C 6.582510 7.054464 8.321383 6.660311 5.505287 30 C 7.540191 7.980279 9.436507 7.705987 6.302365 31 C 8.919211 9.304522 10.739033 9.017155 7.717822 32 H 1.092570 2.819878 2.630463 2.149938 2.108217 33 H 2.801262 1.090904 3.464565 4.149141 2.583516 34 H 2.762394 1.088455 2.830489 4.234386 3.119105 35 H 2.165341 4.181704 3.547727 1.089622 2.745667 36 H 2.173326 4.243842 2.708317 1.091592 3.443731 37 H 2.164220 4.701728 4.016712 1.092077 2.717115 38 H 3.225798 2.420652 2.734210 3.779303 3.761198 39 H 3.766049 3.875919 2.128355 3.651252 4.959479 40 H 5.136662 5.075878 3.422149 5.617419 6.451571 41 H 5.627215 5.708558 3.420823 5.398485 7.033820 42 H 5.097131 2.872671 3.943455 6.407569 5.614292 43 H 4.949953 5.468414 7.200701 5.791719 3.496113 44 H 6.495968 4.465831 5.024075 7.292689 6.998827 45 H 6.352816 6.887932 8.610018 6.898640 4.855074 46 H 4.569968 5.179224 6.204789 4.639674 3.714097 47 H 8.297602 8.730586 10.426656 8.647368 6.869665 48 H 7.045085 7.476912 8.566692 6.994288 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366744 0.000000 18 C 6.633683 6.827460 0.000000 19 C 1.381746 2.781372 7.990710 0.000000 20 C 2.750576 1.389625 8.158226 2.421363 0.000000 21 C 3.761355 4.310933 6.813569 4.518779 4.991510 22 C 6.653445 7.303328 1.365163 8.000740 8.563183 23 C 2.360143 2.382209 8.643343 1.383950 1.382909 24 C 7.908475 7.807562 1.474511 9.258995 9.174066 25 C 4.884938 4.335544 7.259139 5.552334 5.060315 26 C 9.119619 9.163923 2.508820 10.482834 10.526060 27 C 8.102171 7.584429 2.482817 9.406177 8.956635 28 C 10.312629 10.156698 3.777598 11.669489 11.532994 29 C 9.421270 8.751570 3.760971 10.708806 10.114368 30 C 10.451512 9.975826 4.268980 11.775840 11.350090 31 C 11.800731 11.197010 5.702742 13.111164 12.562367 32 H 2.730156 3.848697 4.308639 3.954461 4.809358 33 H 4.129681 4.489622 3.621831 5.458312 5.741270 34 H 2.886224 4.123274 4.772254 4.158199 5.112102 35 H 4.556632 3.852630 4.095670 5.578594 5.003845 36 H 3.369209 3.012594 5.347121 4.151980 3.854509 37 H 4.537846 4.636413 4.297604 5.499082 5.579847 38 H 4.018980 2.901432 4.941876 5.074521 4.220430 39 H 3.346728 1.082510 6.629630 3.863828 2.145743 40 H 2.150206 3.863669 8.635367 1.082354 3.406818 41 H 3.833553 2.163828 8.933095 3.395038 1.083093 42 H 3.700281 4.808481 7.077954 4.385787 5.369838 43 H 7.572992 8.342658 2.208950 8.908584 9.588881 44 H 5.769262 4.883572 7.970875 6.332169 5.513950 45 H 9.243952 9.555131 2.738251 10.607664 10.889880 46 H 7.337883 6.623293 2.669538 8.598766 7.985543 47 H 11.244589 11.187001 4.651642 12.609336 12.561427 48 H 9.757888 8.831087 4.627893 10.992473 10.162645 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059434 8.842049 0.000000 24 C 7.796796 2.536421 9.799522 0.000000 25 C 2.090657 7.685059 5.603418 7.941536 0.000000 26 C 8.857974 3.024204 11.097965 1.399389 9.079878 27 C 7.926348 3.767809 9.757178 1.398642 7.711880 28 C 9.884252 4.405456 12.201773 2.419770 9.892968 29 C 9.055906 4.948762 10.991060 2.419813 8.649279 30 C 9.976803 5.208545 12.156855 2.794629 9.699843 31 C 11.201683 6.618673 13.431964 4.228408 10.773398 32 H 4.947233 4.215793 4.824622 5.691175 6.037788 33 H 3.195657 3.839068 6.118457 4.637711 3.873897 34 H 2.645966 4.605469 5.097891 6.031611 4.138474 35 H 6.406654 4.861287 5.736642 4.900058 6.528373 36 H 6.159586 5.777530 4.329372 6.398926 6.583052 37 H 7.008463 4.625874 5.935979 5.362768 7.594565 38 H 3.697152 5.684949 5.120546 5.623541 3.160193 39 H 4.698361 7.295141 3.367642 7.440021 4.283011 40 H 5.025347 8.494575 2.159903 9.968115 6.297066 41 H 5.777268 9.439755 2.140102 9.853666 5.528287 42 H 1.080585 6.936307 5.163098 8.177333 3.149564 43 H 7.617143 1.079287 9.813011 2.940812 8.493920 44 H 3.135119 8.509983 6.189977 8.513084 1.080679 45 H 9.031718 2.727612 11.339837 2.159958 9.481565 46 H 7.302238 4.030902 8.852349 2.142500 6.975162 47 H 10.748530 5.065559 13.191734 3.402125 10.819543 48 H 9.362477 5.889196 11.143594 3.402376 8.723474 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806694 6.141412 8.073277 7.518860 8.387847 33 H 5.731759 4.917567 6.823742 6.153505 7.008280 34 H 7.067686 6.470482 8.280204 7.775311 8.595804 35 H 6.224277 4.701979 7.166602 5.886449 7.024694 36 H 7.680931 6.375570 8.741105 7.614177 8.715076 37 H 6.504501 5.571640 7.605665 6.821277 7.746826 38 H 6.955617 5.255109 7.803159 6.327431 7.532576 39 H 8.826266 7.037809 9.711311 8.112420 9.396699 40 H 11.132476 10.224380 12.368119 11.554365 12.564764 41 H 11.230641 9.507914 12.165857 10.588797 11.876864 42 H 9.167896 8.470796 10.274636 9.655975 10.499749 43 H 2.913647 4.308257 4.247039 5.307076 5.284606 44 H 9.651623 8.132977 10.353565 8.948665 10.033843 45 H 1.083760 3.397305 2.129363 3.867024 3.382589 46 H 3.386468 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402662 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792935 0.000000 33 H 8.327217 3.265168 0.000000 34 H 9.959588 2.608906 1.777350 0.000000 35 H 8.271480 3.056879 4.254515 4.738785 0.000000 36 H 9.999305 2.498749 4.718838 4.533599 1.773681 37 H 9.061997 2.475382 4.855798 4.874969 1.772260 38 H 8.700229 4.038326 2.603665 3.470055 3.477677 39 H 10.548651 4.311483 4.531882 4.585634 3.549703 40 H 13.927005 4.477939 6.132911 4.635485 6.447316 41 H 13.026662 5.789055 6.596799 6.113123 5.568061 42 H 11.771124 4.910191 3.575955 2.545162 6.840919 43 H 6.623865 5.149574 4.681493 5.390041 5.915643 44 H 11.009756 6.969153 4.770590 5.190582 7.126342 45 H 4.580014 6.836087 5.939916 7.091075 6.682244 46 H 4.595033 5.574952 4.423300 5.960476 3.854272 47 H 2.673218 8.949863 7.714376 9.121516 8.182236 48 H 2.673265 8.047488 6.637717 8.294652 6.107529 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980909 4.814114 0.000000 39 H 3.163244 4.707224 2.416145 0.000000 40 H 4.955267 6.143337 6.051624 4.946092 0.000000 41 H 4.522486 6.287179 4.770832 2.497656 4.292754 42 H 6.428809 7.184723 4.526903 5.369536 4.672785 43 H 6.811774 5.584839 6.680579 8.355622 9.334166 44 H 7.266020 8.341988 3.683771 4.666427 7.111663 45 H 7.984703 6.706405 7.484904 9.329391 11.167901 46 H 5.552148 4.969991 4.337073 6.019855 9.470240 47 H 9.723131 8.513997 8.835237 10.768356 13.269619 48 H 7.863767 7.240274 6.406004 8.085248 11.896551 41 42 43 44 45 41 H 0.000000 42 H 6.244377 0.000000 43 H 10.484363 7.601740 0.000000 44 H 5.792668 4.165204 9.321254 0.000000 45 H 11.665000 9.218076 2.253675 10.135901 0.000000 46 H 8.490711 7.913981 4.778576 7.370025 4.288527 47 H 13.215816 11.090435 4.696739 11.287911 2.452414 48 H 10.533804 10.054099 6.327486 8.902179 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746817 0.0627176 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2994077062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000806 -0.000002874 -0.000001554 2 9 0.000000508 -0.000002208 -0.000000183 3 9 -0.000000413 0.000001327 0.000000262 4 8 -0.000000160 0.000001562 0.000000771 5 7 0.000000193 -0.000000484 0.000002658 6 7 -0.000000384 -0.000000604 -0.000001501 7 7 -0.000000415 0.000000390 0.000004078 8 7 -0.000000312 -0.000001112 0.000005442 9 7 -0.000000536 0.000002089 -0.000000569 10 6 -0.000000291 -0.000000051 0.000000086 11 6 0.000000125 -0.000000424 -0.000001752 12 6 0.000000210 -0.000001490 0.000001350 13 6 -0.000000016 0.000000279 0.000000807 14 6 -0.000000222 0.000001268 -0.000002331 15 6 0.000000371 -0.000000789 -0.000002192 16 6 0.000000592 -0.000000441 -0.000000812 17 6 -0.000000304 0.000001816 0.000000591 18 6 0.000000901 -0.000000738 -0.000001103 19 6 -0.000000423 -0.000000501 -0.000000414 20 6 -0.000000244 0.000002274 0.000000440 21 6 0.000000028 -0.000001525 0.000003695 22 6 0.000000342 -0.000002828 -0.000002311 23 6 -0.000000082 0.000000838 0.000001029 24 6 -0.000000058 -0.000000494 -0.000001443 25 6 0.000000295 0.000000102 0.000004585 26 6 0.000000011 -0.000001255 -0.000001792 27 6 -0.000000132 0.000000914 -0.000000541 28 6 0.000000306 -0.000000458 -0.000001873 29 6 -0.000000347 0.000001774 -0.000000852 30 6 -0.000000213 0.000000752 -0.000000625 31 6 0.000000091 0.000001843 -0.000000992 32 1 0.000000250 -0.000001351 -0.000001812 33 1 0.000000240 -0.000001385 0.000001298 34 1 0.000000449 -0.000002154 0.000001010 35 1 -0.000000277 0.000001838 -0.000002320 36 1 -0.000000224 0.000001444 -0.000002619 37 1 0.000000082 0.000000585 -0.000003863 38 1 -0.000000444 0.000001425 0.000001613 39 1 -0.000000668 0.000002824 0.000000701 40 1 0.000000357 -0.000001340 -0.000000212 41 1 -0.000000613 0.000003353 0.000000861 42 1 0.000000504 -0.000002831 0.000003421 43 1 0.000000672 -0.000003592 -0.000002120 44 1 -0.000000503 0.000001265 0.000005905 45 1 0.000000553 -0.000002413 -0.000002097 46 1 -0.000000342 0.000001704 -0.000000714 47 1 0.000000253 -0.000001213 -0.000001762 48 1 -0.000000513 0.000002889 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000108 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.27D-11 DEPred=-3.72D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.34052866D-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= 2.22454462D-03 Quartic linear search produced a step of -0.75432. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 -0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 0.00000 -0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 -0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 -0.00000 0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 -0.00000 0.00000 -0.00000 2.61529 R35 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 -0.00000 0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 -0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 -0.00000 0.00000 2.04578 R47 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 -0.00000 -0.00000 0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A5 2.27430 -0.00000 -0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 -0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 -0.00000 0.00000 1.94325 A16 1.97267 -0.00000 -0.00000 0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85476 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 -0.00000 0.00000 -0.00000 1.90010 A20 1.87160 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 -0.00000 0.00000 -0.00000 1.94786 A22 1.89185 0.00000 -0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A24 1.89789 -0.00000 -0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 -0.00000 -0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 -0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 -0.00000 0.00000 -0.00000 2.03056 A30 1.92420 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 0.00000 1.92013 A33 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 -0.00000 0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 -0.00000 0.00000 -0.00000 1.98287 A37 2.11016 0.00000 -0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 -0.00000 0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 0.00000 2.16121 A42 2.13090 -0.00000 -0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 -0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 0.00000 2.06747 A52 2.12260 -0.00000 -0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92334 A58 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 0.00000 2.06842 A61 2.08335 -0.00000 -0.00000 0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 -0.00000 0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 0.00000 2.08649 A65 2.07458 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 -0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 -0.00000 0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10049 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A74 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 -0.00000 0.00000 -0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A83 2.09544 0.00000 -0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12129 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D5 -2.81382 -0.00000 -0.00001 -0.00000 -0.00001 -2.81383 D6 -0.73247 -0.00000 -0.00001 -0.00000 -0.00001 -0.73248 D7 1.38825 -0.00000 -0.00001 -0.00000 -0.00001 1.38825 D8 3.11540 -0.00000 -0.00001 -0.00000 -0.00001 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97964 -0.00000 -0.00001 0.00000 -0.00001 -0.97965 D11 1.10999 -0.00000 -0.00001 0.00000 -0.00001 1.10998 D12 -3.11382 -0.00000 -0.00001 0.00000 -0.00001 -3.11383 D13 2.12971 -0.00000 -0.00002 -0.00000 -0.00002 2.12969 D14 -2.06384 -0.00000 -0.00002 -0.00000 -0.00002 -2.06386 D15 -0.00447 -0.00000 -0.00002 -0.00000 -0.00003 -0.00449 D16 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D17 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D18 -3.11646 0.00000 0.00001 0.00000 0.00001 -3.11645 D19 0.03060 0.00000 0.00001 0.00000 0.00001 0.03061 D20 -0.00666 -0.00000 -0.00000 0.00000 -0.00000 -0.00667 D21 -3.11997 -0.00000 -0.00000 -0.00000 -0.00000 -3.11997 D22 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D23 -3.13382 0.00000 -0.00000 0.00000 -0.00000 -3.13382 D24 0.00461 -0.00000 -0.00000 -0.00000 -0.00000 0.00461 D25 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D26 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00664 D27 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D28 -0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13778 0.00000 0.00000 -0.00000 0.00000 3.13778 D30 -0.91214 -0.00000 -0.00001 0.00000 -0.00001 -0.91215 D31 1.25638 -0.00000 -0.00001 0.00000 -0.00001 1.25637 D32 -2.97868 -0.00000 -0.00001 0.00000 -0.00001 -2.97869 D33 -2.98153 -0.00000 -0.00001 0.00000 -0.00001 -2.98154 D34 -0.81302 -0.00000 -0.00001 0.00000 -0.00001 -0.81302 D35 1.23511 -0.00000 -0.00001 0.00000 -0.00001 1.23510 D36 1.18127 -0.00000 -0.00001 0.00000 -0.00001 1.18126 D37 -2.93340 -0.00000 -0.00001 0.00000 -0.00001 -2.93341 D38 -0.88527 -0.00000 -0.00001 0.00000 -0.00001 -0.88528 D39 1.16856 0.00000 0.00000 0.00000 0.00001 1.16857 D40 -0.91751 -0.00000 0.00000 0.00000 0.00001 -0.91750 D41 -3.01943 -0.00000 0.00000 0.00000 0.00001 -3.01942 D42 -3.06437 0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13274 0.00000 0.00000 0.00000 0.00001 1.13275 D44 -0.96918 0.00000 0.00000 0.00000 0.00001 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00001 -0.95383 D46 -3.03990 -0.00000 0.00000 0.00000 0.00001 -3.03989 D47 1.14136 -0.00000 0.00000 0.00000 0.00001 1.14137 D48 -3.09425 -0.00000 -0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 -0.00000 0.00000 0.00000 0.05214 D50 1.13064 -0.00000 -0.00000 0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 -0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 -0.00000 0.00000 -0.00000 -0.98712 D53 2.15926 -0.00000 -0.00000 0.00000 -0.00000 2.15926 D54 1.12535 -0.00000 -0.00001 -0.00001 -0.00001 1.12534 D55 -0.97769 -0.00000 -0.00001 -0.00001 -0.00001 -0.97770 D56 -3.06678 -0.00000 -0.00001 -0.00001 -0.00001 -3.06679 D57 -1.07383 0.00000 -0.00001 -0.00001 -0.00001 -1.07384 D58 3.10632 0.00000 -0.00001 -0.00001 -0.00001 3.10631 D59 1.01723 -0.00000 -0.00001 -0.00001 -0.00001 1.01722 D60 -3.11874 -0.00000 -0.00001 -0.00001 -0.00001 -3.11875 D61 1.06141 -0.00000 -0.00001 -0.00001 -0.00001 1.06140 D62 -1.02768 -0.00000 -0.00001 -0.00001 -0.00001 -1.02769 D63 1.94441 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-0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D101 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D102 0.01305 -0.00000 -0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13162 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.223804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742093 2.564954 2 9 0 -3.544092 -1.096308 1.742069 3 9 0 -7.012069 -1.095452 -1.396293 4 8 0 -0.865235 0.259263 -1.277714 5 7 0 -2.115865 2.041381 0.698009 6 7 0 1.541442 -1.027596 0.241452 7 7 0 -1.825207 2.732962 -0.428559 8 7 0 -3.466564 3.760632 0.715353 9 7 0 8.631463 0.989084 -1.646301 10 6 0 -1.554564 -0.222013 -0.147398 11 6 0 -0.891110 -1.573629 0.259083 12 6 0 -1.418859 0.803648 1.001170 13 6 0 -3.034125 -0.459187 -0.479891 14 6 0 -0.807397 -2.533723 -0.931449 15 6 0 0.474802 -1.398871 0.874055 16 6 0 -3.958746 -0.882445 0.470411 17 6 0 -3.520403 -0.262418 -1.771217 18 6 0 2.647326 -0.984042 1.066486 19 6 0 -5.295155 -1.103956 0.198073 20 6 0 -4.854922 -0.471509 -2.097402 21 6 0 -3.096819 2.668747 1.361328 22 6 0 2.403779 -1.338317 2.362188 23 6 0 -5.719132 -0.888638 -1.101619 24 6 0 3.943461 -0.568813 0.499213 25 6 0 -2.662894 3.751176 -0.373868 26 6 0 5.124084 -0.627894 1.248164 27 6 0 4.002223 -0.102797 -0.818200 28 6 0 6.330483 -0.227851 0.702095 29 6 0 5.204167 0.298885 -1.375145 30 6 0 6.375555 0.238899 -0.615452 31 6 0 7.623707 0.653834 -1.186128 32 1 0 -1.536249 -2.013697 1.023180 33 1 0 -0.361585 1.030401 1.145489 34 1 0 -1.832997 0.414639 1.929554 35 1 0 -0.149586 -2.126538 -1.698757 36 1 0 -1.795153 -2.698595 -1.365879 37 1 0 -0.410386 -3.497914 -0.606872 38 1 0 -1.056860 1.213258 -1.356951 39 1 0 -2.821398 0.056161 -2.533927 40 1 0 -5.975929 -1.431717 0.973063 41 1 0 -5.224427 -0.316795 -3.103692 42 1 0 -3.499190 2.303513 2.295334 43 1 0 3.089953 -1.379101 3.194271 44 1 0 -2.689076 4.508819 -1.144036 45 1 0 5.108144 -0.995836 2.267429 46 1 0 3.089266 -0.059010 -1.398353 47 1 0 7.239649 -0.278011 1.289808 48 1 0 5.240080 0.660284 -2.396347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417724 0.000000 3 F 8.736612 4.677198 0.000000 4 O 4.623210 4.258279 6.295465 0.000000 5 N 5.099208 3.602081 6.180504 2.939984 0.000000 6 N 2.557090 5.302757 8.709154 3.123454 4.796140 7 N 5.967299 4.725410 6.518957 2.786000 1.353484 8 N 7.173814 4.964879 6.372693 4.795708 2.186438 9 N 9.345742 12.809139 15.783785 9.531829 11.050257 10 C 3.869021 2.879704 5.666303 1.408693 2.480468 11 C 2.834100 3.076588 6.358857 2.392051 3.842002 12 C 3.690735 2.945400 6.374826 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907787 4.086974 6.386130 2.814962 5.029791 15 C 1.746877 4.122681 7.829418 3.029062 4.310207 16 C 5.222990 1.354544 3.585071 3.732191 3.463635 17 C 6.261879 3.610971 3.609189 2.750566 3.657498 18 C 2.535244 6.229179 9.969033 4.402178 5.654817 19 C 6.521437 2.334567 2.343047 4.864207 4.500107 20 C 7.398970 4.104898 2.352476 4.138058 4.650954 21 C 5.973852 3.810598 6.091211 4.213090 1.340094 22 C 1.716314 5.985005 10.141171 5.146611 5.883795 23 C 7.483048 3.586152 1.342122 4.990892 4.980683 24 C 3.981810 7.608311 11.130765 5.192951 6.600611 25 C 7.102599 5.362071 6.591698 4.030133 2.090827 26 C 4.703768 8.694862 12.429721 6.560415 7.735927 27 C 4.972218 8.030498 11.074032 4.902488 6.657882 28 C 6.076777 9.967095 13.534388 7.478989 8.745869 29 C 6.288668 9.391252 12.295570 6.070313 7.804942 30 C 6.760815 10.283000 13.476598 7.271042 8.779427 31 C 8.190625 11.677203 14.741442 8.498600 10.016712 32 H 2.769235 2.321602 6.056536 3.303138 4.109179 33 H 3.306478 3.873906 7.430265 2.592341 2.073600 34 H 3.422981 2.290406 6.337541 3.353696 2.059857 35 H 4.374095 4.941996 6.946099 2.526158 5.194447 36 H 4.778494 3.909661 5.457766 3.101845 5.179755 37 H 3.805951 4.594055 7.069458 3.843604 5.940973 38 H 5.231920 4.596123 6.387190 0.976271 2.455634 39 H 6.478654 4.487161 4.492454 2.333644 3.858016 40 H 6.916774 2.572489 2.607778 5.834776 5.199823 41 H 8.356733 5.187733 2.591753 4.761155 5.447668 42 H 5.871822 3.444838 6.125471 4.887060 2.129260 43 H 2.452044 6.797015 11.099756 6.190832 6.710557 44 H 8.040152 6.362241 7.082356 4.626337 3.132084 45 H 4.433534 8.668753 12.662241 7.058652 7.992126 46 H 4.901232 7.412131 10.154368 3.969122 5.991641 47 H 6.775762 10.824195 14.525660 8.518801 9.656886 48 H 7.110882 9.867815 12.417643 6.219889 8.098913 6 7 8 9 10 6 N 0.000000 7 N 5.091663 0.000000 8 N 6.944914 2.249154 0.000000 9 N 7.609139 10.670798 12.634126 0.000000 10 C 3.222642 2.980633 4.501282 10.366707 0.000000 11 C 2.493145 4.460057 5.941000 10.043773 1.559572 12 C 3.562866 2.435465 3.608121 10.394829 1.545835 13 C 4.666823 3.413785 4.407095 11.812872 1.534895 14 C 3.026741 5.387652 7.028657 10.100161 2.552841 15 C 1.294509 4.904986 6.494615 8.864854 2.558650 16 C 5.506865 4.293169 4.675511 12.903350 2.568647 17 C 5.500783 3.694417 4.729784 12.216779 2.550087 18 C 1.380419 6.004567 7.746927 6.860200 4.439604 19 C 6.837161 5.211060 5.222599 14.203282 3.858652 20 C 6.833224 4.715172 5.267841 13.572745 3.841501 21 C 6.035772 2.196546 1.321441 12.223735 3.607117 22 C 2.310345 6.499838 7.948099 7.763300 4.817949 23 C 7.385058 5.360191 5.476418 14.483165 4.324182 24 C 2.458987 6.711185 8.584829 5.385873 5.546770 25 C 6.394663 1.319648 1.353653 11.696612 4.131091 26 C 3.742800 7.899328 9.661380 4.826413 6.834959 27 C 2.834353 6.492479 8.547552 4.827817 5.598399 28 C 4.877160 8.749860 10.577821 3.505768 7.930677 29 C 4.217640 7.498856 9.567416 3.506602 6.889059 30 C 5.070201 8.573667 10.537597 2.591244 7.957280 31 C 6.469863 9.704568 11.673128 1.157465 9.278293 32 H 3.325008 4.972103 6.096208 10.932758 2.140262 33 H 2.945191 2.741993 4.156930 9.416513 2.159466 34 H 4.039377 3.306868 3.916439 11.073466 2.190109 35 H 2.798511 5.294888 7.175586 9.317547 2.829822 36 H 4.063080 5.511922 6.989045 11.063088 2.770567 37 H 3.260637 6.391973 7.985924 10.147344 3.500255 38 H 3.785168 1.939528 4.073111 9.695235 1.941837 39 H 5.283146 3.548272 4.969624 11.525027 2.716205 40 H 7.563692 6.044633 5.772678 15.036530 4.718822 41 H 7.581043 5.292642 5.856671 13.993391 4.713444 42 H 6.381433 3.225870 2.149558 12.822517 4.015817 43 H 3.352698 7.361573 8.691939 7.729669 5.837563 44 H 7.104136 2.100440 2.149791 11.865724 4.966002 45 H 4.102067 8.321276 9.927665 5.627697 7.128946 46 H 2.454156 5.734775 7.876314 5.645876 4.812133 47 H 5.842130 9.705171 11.457034 3.487609 8.911053 48 H 4.846322 7.621447 9.751947 3.488862 7.211339 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529304 0.000000 14 C 1.531716 3.904734 3.076674 0.000000 15 C 1.508127 2.907439 3.876693 2.488327 0.000000 16 C 3.151633 3.094453 1.391814 3.823994 4.481738 17 C 3.571355 3.638559 1.393810 3.636542 4.924495 18 C 3.676961 4.442293 5.911484 4.281165 2.220129 19 C 4.429439 4.394268 2.446961 4.843555 5.816901 20 C 4.741255 4.799344 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630150 6.128945 5.435019 22 C 3.915956 4.588350 6.198474 4.752756 2.437039 23 C 5.062659 5.077194 2.789307 5.182702 6.521383 24 C 4.943723 5.557886 7.046799 5.336508 3.586238 25 C 5.647423 3.482279 4.228026 6.576755 6.158363 26 C 6.168894 6.702270 8.340924 6.600406 4.727598 27 C 5.221933 5.789636 7.053486 5.390239 4.121436 28 C 7.359264 7.823409 9.441742 7.676903 5.974098 29 C 6.582507 7.054511 8.321394 6.660288 5.505285 30 C 7.540192 7.980307 9.436513 7.705978 6.302365 31 C 8.919211 9.304554 10.739039 9.017144 7.717823 32 H 1.092570 2.819876 2.630467 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149144 2.583521 34 H 2.762396 1.088455 2.830496 4.234386 3.119107 35 H 2.165341 4.181704 3.547711 1.089622 2.745674 36 H 2.173325 4.243846 2.708316 1.091592 3.443731 37 H 2.164219 4.701729 4.016714 1.092077 2.717109 38 H 3.225799 2.420652 2.734206 3.779305 3.761196 39 H 3.766050 3.875921 2.128356 3.651251 4.959476 40 H 5.136662 5.075878 3.422148 5.617411 6.451575 41 H 5.627213 5.708558 3.420823 5.398478 7.033817 42 H 5.097120 2.872669 3.943434 6.407552 5.614294 43 H 4.949953 5.468407 7.200697 5.791723 3.496113 44 H 6.495968 4.465831 5.024065 7.292688 6.998830 45 H 6.352821 6.887911 8.610012 6.898662 4.855078 46 H 4.569963 5.179294 6.204808 4.639633 3.714094 47 H 8.297605 8.730582 10.426652 8.647379 6.869667 48 H 7.045081 7.476974 8.566708 6.994254 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633688 6.827458 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761332 4.310915 6.813589 4.518753 4.991488 22 C 6.653448 7.303323 1.365162 8.000744 8.563179 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908481 7.807560 1.474511 9.259001 9.174063 25 C 4.884924 4.335532 7.259156 5.552316 5.060299 26 C 9.119621 9.163917 2.508820 10.482837 10.526055 27 C 8.102185 7.584433 2.482817 9.406188 8.956636 28 C 10.312633 10.156693 3.777598 11.669492 11.532989 29 C 9.421284 8.751574 3.760971 10.708816 10.114367 30 C 10.451521 9.975826 4.268980 11.775846 11.350087 31 C 11.800741 11.197010 5.702743 13.111172 12.562364 32 H 2.730160 3.848701 4.308639 3.954466 4.809362 33 H 4.129682 4.489619 3.621846 5.458313 5.741267 34 H 2.886232 4.123281 4.772262 4.158208 5.112110 35 H 4.556617 3.852609 4.095679 5.578576 5.003821 36 H 3.369199 3.012598 5.347122 4.151968 3.854508 37 H 4.537850 4.636414 4.297590 5.499086 5.579849 38 H 4.018975 2.901427 4.941880 5.074517 4.220424 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635373 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700252 4.808460 7.077976 4.385754 5.369813 43 H 7.572994 8.342653 2.208950 8.908588 9.588877 44 H 5.769249 4.883561 7.970892 6.332152 5.513934 45 H 9.243951 9.555123 2.738252 10.607665 10.889874 46 H 7.337902 6.623302 2.669537 8.598780 7.985547 47 H 11.244590 11.186993 4.651642 12.609337 12.561420 48 H 9.757905 8.831094 4.627893 10.992485 10.162647 21 22 23 24 25 21 C 0.000000 22 C 6.878580 0.000000 23 C 5.059409 8.842050 0.000000 24 C 7.796832 2.536422 9.799523 0.000000 25 C 2.090657 7.685058 5.603399 7.941568 0.000000 26 C 8.857984 3.024204 11.097963 1.399388 9.079882 27 C 7.926424 3.767811 9.757182 1.398642 7.711959 28 C 9.884274 4.405456 12.201771 2.419770 9.892986 29 C 9.055987 4.948763 10.991063 2.419813 8.649364 30 C 9.976858 5.208546 12.156856 2.794630 9.699898 31 C 11.201744 6.618675 13.431965 4.228409 10.773460 32 H 4.947222 4.215792 4.824628 5.691174 6.037784 33 H 3.195664 3.839065 6.118456 4.637735 3.873898 34 H 2.645965 4.605464 5.097900 6.031627 4.138473 35 H 6.406642 4.861300 5.736619 4.900063 6.528366 36 H 6.159574 5.777531 4.329364 6.398924 6.583054 37 H 7.008455 4.625872 5.935982 5.362745 7.594563 38 H 3.697150 5.684941 5.120541 5.623552 3.160193 39 H 4.698348 7.295134 3.367642 7.440017 4.283003 40 H 5.025319 8.494581 2.159903 9.968121 6.297047 41 H 5.777247 9.439750 2.140102 9.853660 5.528271 42 H 1.080585 6.936313 5.163067 8.177369 3.149565 43 H 7.617146 1.079287 9.813012 2.940813 8.493916 44 H 3.135119 8.509981 6.189958 8.513117 1.080679 45 H 9.031700 2.727611 11.339835 2.159959 9.481539 46 H 7.302338 4.030904 8.852356 2.142500 6.975272 47 H 10.748538 5.065558 13.191731 3.402125 10.819543 48 H 9.362581 5.889199 11.143599 3.402376 8.723590 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141408 8.073278 7.518857 8.387846 33 H 5.731758 4.917625 6.823750 6.153561 7.008313 34 H 7.067682 6.470524 8.280208 7.775352 8.595829 35 H 6.224297 4.701960 7.166617 5.886431 7.024693 36 H 7.680941 6.375554 8.741112 7.614161 8.715072 37 H 6.504500 5.571588 7.605656 6.821226 7.746795 38 H 6.955612 5.255148 7.803159 6.327469 7.532596 39 H 8.826258 7.037812 9.711304 8.112421 9.396696 40 H 11.132479 10.224391 12.368124 11.554376 12.564772 41 H 11.230633 9.507910 12.165848 10.588791 11.876857 42 H 9.167909 8.470868 10.274662 9.656053 10.499804 43 H 2.913646 4.308261 4.247040 5.307081 5.284609 44 H 9.651627 8.133059 10.353583 8.948756 10.033900 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327252 3.265169 0.000000 34 H 9.959615 2.608905 1.777350 0.000000 35 H 8.271478 3.056879 4.254520 4.738786 0.000000 36 H 9.999300 2.498743 4.718845 4.533601 1.773681 37 H 9.061964 2.475387 4.855799 4.874971 1.772259 38 H 8.700252 4.038326 2.603661 3.470057 3.477673 39 H 10.548649 4.311488 4.531879 4.585641 3.549684 40 H 13.927014 4.477942 6.132912 4.635493 6.447299 41 H 13.026654 5.789059 6.596795 6.113130 5.568036 42 H 11.771187 4.910175 3.575964 2.545160 6.840903 43 H 6.623869 5.149573 4.681488 5.390032 5.915657 44 H 11.009821 6.969150 4.770590 5.190582 7.126337 45 H 4.580013 6.836092 5.939892 7.091053 6.682278 46 H 4.595034 5.574946 4.423384 5.960535 3.854229 47 H 2.673218 8.949865 7.714372 9.121509 8.182259 48 H 2.673265 8.047483 6.637789 8.294707 6.107496 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814113 0.000000 39 H 3.163257 4.707225 2.416142 0.000000 40 H 4.955252 6.143341 6.051619 4.946092 0.000000 41 H 4.522487 6.287179 4.770826 2.497654 4.292754 42 H 6.428788 7.184710 4.526899 5.369521 4.672749 43 H 6.811776 5.584839 6.680570 8.355615 9.334171 44 H 7.266026 8.341987 3.683773 4.666420 7.111644 45 H 7.984724 6.706427 7.484885 9.329381 11.167903 46 H 5.552118 4.969916 4.337135 6.019863 9.470254 47 H 9.723144 8.513999 8.835229 10.768346 13.269621 48 H 7.863742 7.240206 6.406058 8.085253 11.896564 41 42 43 44 45 41 H 0.000000 42 H 6.244353 0.000000 43 H 10.484358 7.601746 0.000000 44 H 5.792652 4.165204 9.321250 0.000000 45 H 11.664993 9.218062 2.253669 10.135875 0.000000 46 H 8.490709 7.914075 4.778581 7.370141 4.288527 47 H 13.215806 11.090446 4.696738 11.287910 2.452413 48 H 10.533799 10.054198 6.327491 8.902304 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993967051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-120726.chk" B after Tr= -0.000000 0.000000 0.000002 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 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3135 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2256 2121. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000662 -0.000002968 -0.000001985 2 9 0.000000442 -0.000002169 -0.000000371 3 9 -0.000000268 0.000001301 0.000000335 4 8 -0.000000282 0.000001451 0.000000547 5 7 -0.000000094 -0.000000969 0.000002815 6 7 -0.000000012 -0.000000306 -0.000001442 7 7 -0.000000086 0.000000411 0.000003665 8 7 -0.000000067 -0.000001119 0.000005187 9 7 -0.000000318 0.000002167 -0.000000709 10 6 -0.000000070 0.000000123 0.000000097 11 6 0.000000138 -0.000000447 -0.000001501 12 6 0.000000303 -0.000001180 0.000001331 13 6 -0.000000137 0.000000360 0.000000351 14 6 -0.000000105 0.000000983 -0.000002601 15 6 0.000000260 -0.000000955 -0.000001681 16 6 0.000000208 -0.000000652 -0.000000211 17 6 -0.000000367 0.000001859 0.000000575 18 6 0.000000360 -0.000001160 -0.000001474 19 6 0.000000086 -0.000000469 -0.000000034 20 6 -0.000000380 0.000002219 0.000000585 21 6 0.000000212 -0.000001533 0.000003870 22 6 0.000000515 -0.000002561 -0.000001947 23 6 -0.000000223 0.000000986 0.000000424 24 6 0.000000121 -0.000000416 -0.000001363 25 6 -0.000000181 0.000000318 0.000004985 26 6 0.000000358 -0.000001317 -0.000001727 27 6 -0.000000145 0.000001187 -0.000000958 28 6 0.000000186 -0.000000564 -0.000001668 29 6 -0.000000203 0.000001758 -0.000000621 30 6 -0.000000068 0.000000914 -0.000001049 31 6 -0.000000559 0.000001582 -0.000000619 32 1 0.000000278 -0.000001232 -0.000001874 33 1 0.000000209 -0.000001366 0.000001410 34 1 0.000000344 -0.000002281 0.000000939 35 1 -0.000000267 0.000001892 -0.000002273 36 1 -0.000000189 0.000001503 -0.000002601 37 1 -0.000000032 0.000000644 -0.000003813 38 1 -0.000000341 0.000001504 0.000001700 39 1 -0.000000559 0.000002791 0.000000786 40 1 0.000000276 -0.000001378 -0.000000239 41 1 -0.000000671 0.000003338 0.000000853 42 1 0.000000407 -0.000002790 0.000003438 43 1 0.000000740 -0.000003559 -0.000002161 44 1 -0.000000412 0.000001189 0.000005850 45 1 0.000000534 -0.000002465 -0.000002148 46 1 -0.000000304 0.000001719 -0.000000628 47 1 0.000000270 -0.000001274 -0.000001786 48 1 -0.000000565 0.000002929 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001593 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 0.000000068 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.41D-11 DEPred=-3.22D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.05129642D-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= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66205 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89453 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 -0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85476 -0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 -0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12260 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.359788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748017 -1.742062 2.564980 2 9 0 -3.544102 -1.096302 1.742070 3 9 0 -7.012054 -1.095479 -1.396320 4 8 0 -0.865225 0.259262 -1.277700 5 7 0 -2.115880 2.041389 0.698000 6 7 0 1.541443 -1.027587 0.241468 7 7 0 -1.825201 2.732969 -0.428563 8 7 0 -3.466593 3.760628 0.715309 9 7 0 8.631459 0.989068 -1.646329 10 6 0 -1.554563 -0.222008 -0.147386 11 6 0 -0.891108 -1.573619 0.259112 12 6 0 -1.418873 0.803661 1.001177 13 6 0 -3.034121 -0.459190 -0.479890 14 6 0 -0.807396 -2.533729 -0.931408 15 6 0 0.474805 -1.398854 0.874080 16 6 0 -3.958747 -0.882447 0.470407 17 6 0 -3.520389 -0.262428 -1.771220 18 6 0 2.647331 -0.984030 1.066497 19 6 0 -5.295152 -1.103966 0.198060 20 6 0 -4.854905 -0.471527 -2.097415 21 6 0 -3.096854 2.668749 1.361296 22 6 0 2.403790 -1.338293 2.362203 23 6 0 -5.719120 -0.888657 -1.101636 24 6 0 3.943465 -0.568809 0.499213 25 6 0 -2.662899 3.751176 -0.373894 26 6 0 5.124108 -0.627996 1.248124 27 6 0 4.002203 -0.102695 -0.818166 28 6 0 6.330505 -0.227957 0.702048 29 6 0 5.204146 0.298983 -1.375117 30 6 0 6.375555 0.238893 -0.615464 31 6 0 7.623705 0.653823 -1.186147 32 1 0 -1.536247 -2.013677 1.023215 33 1 0 -0.361602 1.030418 1.145507 34 1 0 -1.833021 0.414655 1.929558 35 1 0 -0.149580 -2.126557 -1.698718 36 1 0 -1.795151 -2.698601 -1.365839 37 1 0 -0.410392 -3.497918 -0.606817 38 1 0 -1.056847 1.213258 -1.356942 39 1 0 -2.821379 0.056150 -2.533926 40 1 0 -5.975931 -1.431728 0.973046 41 1 0 -5.224404 -0.316819 -3.103708 42 1 0 -3.499242 2.303515 2.295293 43 1 0 3.089968 -1.379065 3.194283 44 1 0 -2.689069 4.508817 -1.144065 45 1 0 5.108184 -0.996024 2.267357 46 1 0 3.089231 -0.058829 -1.398288 47 1 0 7.239688 -0.278201 1.289728 48 1 0 5.240042 0.660459 -2.396292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417744 0.000000 3 F 8.736628 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099218 3.602084 6.180504 2.939984 0.000000 6 N 2.557090 5.302763 8.709149 3.123445 4.796150 7 N 5.967299 4.725419 6.518973 2.786003 1.353485 8 N 7.173829 4.964878 6.372679 4.795703 2.186437 9 N 9.345740 12.809148 15.783768 9.531815 11.050273 10 C 3.869026 2.879704 5.666304 1.408694 2.480468 11 C 2.834101 3.076584 6.358856 2.392053 3.842002 12 C 3.690745 2.945400 6.374825 2.407525 1.452483 13 C 5.022107 2.367086 4.131424 2.420079 2.912642 14 C 3.907784 4.086959 6.386116 2.814971 5.029792 15 C 1.746877 4.122688 7.829420 3.029057 4.310212 16 C 5.223006 1.354544 3.585071 3.732192 3.463636 17 C 6.261888 3.610971 3.609189 2.750567 3.657495 18 C 2.535244 6.229193 9.969032 4.402168 5.654833 19 C 6.521454 2.334567 2.343047 4.864207 4.500108 20 C 7.398981 4.104898 2.352475 4.138059 4.650951 21 C 5.973871 3.810594 6.091194 4.213086 1.340094 22 C 1.716314 5.985026 10.141182 5.146604 5.883812 23 C 7.483063 3.586152 1.342122 4.990893 4.980682 24 C 3.981809 7.608324 11.130760 5.192940 6.600629 25 C 7.102604 5.362077 6.591705 4.030131 2.090827 26 C 4.703768 8.694892 12.429724 6.560421 7.735999 27 C 4.972216 8.030491 11.074012 4.902453 6.657837 28 C 6.076776 9.967122 13.534387 7.478992 8.745935 29 C 6.288666 9.391246 12.295548 6.070282 7.804906 30 C 6.760813 10.283010 13.476586 7.271029 8.779444 31 C 8.190623 11.677212 14.741427 8.498587 10.016729 32 H 2.769237 2.321596 6.056542 3.303140 4.109173 33 H 3.306479 3.873904 7.430265 2.592344 2.073600 34 H 3.423002 2.290402 6.337535 3.353696 2.059856 35 H 4.374087 4.941986 6.946086 2.526170 5.194455 36 H 4.778495 3.909640 5.457747 3.101852 5.179749 37 H 3.805948 4.594036 7.069439 3.843613 5.940973 38 H 5.231914 4.596126 6.387198 0.976271 2.455634 39 H 6.478657 4.487161 4.492455 2.333644 3.858010 40 H 6.916794 2.572489 2.607778 5.834776 5.199825 41 H 8.356743 5.187733 2.591752 4.761157 5.447665 42 H 5.871851 3.444826 6.125440 4.887054 2.129260 43 H 2.452046 6.797041 11.099771 6.190824 6.710573 44 H 8.040153 6.362249 7.082370 4.626336 3.132084 45 H 4.433533 8.668796 12.662251 7.058668 7.992238 46 H 4.901230 7.412105 10.154339 3.969061 5.991537 47 H 6.775762 10.824233 14.525665 8.518813 9.656982 48 H 7.110880 9.867797 12.417613 6.219846 8.098839 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944924 2.249154 0.000000 9 N 7.609138 10.670795 12.634150 0.000000 10 C 3.222642 2.980637 4.501277 10.366705 0.000000 11 C 2.493144 4.460060 5.940996 10.043771 1.559572 12 C 3.562878 2.435465 3.608120 10.394846 1.545835 13 C 4.666821 3.413795 4.407084 11.812864 1.534896 14 C 3.026739 5.387661 7.028651 10.100158 2.552842 15 C 1.294509 4.904984 6.494620 8.864853 2.558651 16 C 5.506866 4.293181 4.675504 12.903349 2.568648 17 C 5.500776 3.694428 4.729767 12.216761 2.550087 18 C 1.380419 6.004567 7.746947 6.860198 4.439606 19 C 6.837160 5.211074 5.222590 14.203276 3.858652 20 C 6.833217 4.715185 5.267823 13.572724 3.841501 21 C 6.035786 2.196547 1.321441 12.223765 3.607112 22 C 2.310345 6.499840 7.948123 7.763297 4.817954 23 C 7.385053 5.360206 5.476405 14.483150 4.324182 24 C 2.458987 6.711186 8.584852 5.385872 5.546771 25 C 6.394665 1.319648 1.353653 11.696616 4.131090 26 C 3.742795 7.899384 9.661473 4.826413 6.834977 27 C 2.834359 6.492413 8.547499 4.827816 5.598377 28 C 4.877157 8.749909 10.577908 3.505768 7.930692 29 C 4.217644 7.498797 9.567371 3.506601 6.889041 30 C 5.070201 8.573666 10.537621 2.591244 7.957279 31 C 6.469863 9.704566 11.673152 1.157465 9.278292 32 H 3.325009 4.972103 6.096199 10.932757 2.140262 33 H 2.945209 2.741988 4.156933 9.416538 2.159467 34 H 4.039396 3.306868 3.916439 11.073493 2.190108 35 H 2.798503 5.294902 7.175587 9.317537 2.829826 36 H 4.063076 5.511927 6.989029 11.063081 2.770564 37 H 3.260642 6.391980 7.985917 10.147349 3.500256 38 H 3.785157 1.939530 4.073106 9.695219 1.941838 39 H 5.283135 3.548278 4.969605 11.525001 2.716205 40 H 7.563693 6.044648 5.772674 15.036529 4.718822 41 H 7.581034 5.292654 5.856651 13.993363 4.713445 42 H 6.381454 3.225871 2.149557 12.822561 4.015810 43 H 3.352698 7.361571 8.691965 7.729663 5.837568 44 H 7.104134 2.100440 2.149791 11.865718 4.966003 45 H 4.102056 8.321371 9.927810 5.627699 7.128975 46 H 2.454167 5.734644 7.876190 5.645875 4.812089 47 H 5.842125 9.705250 11.457162 3.487610 8.911078 48 H 4.846329 7.621345 9.751851 3.488859 7.211309 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904736 3.076667 0.000000 15 C 1.508127 2.907446 3.876695 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823981 4.481742 17 C 3.571357 3.638557 1.393810 3.636540 4.924495 18 C 3.676960 4.442311 5.911486 4.281160 2.220129 19 C 4.429437 4.394267 2.446961 4.843539 5.816904 20 C 4.741257 4.799343 2.435528 4.689837 6.172157 21 C 4.906915 2.534533 3.630138 6.128938 5.435027 22 C 3.915957 4.588367 6.198483 4.752753 2.437039 23 C 5.062659 5.077193 2.789307 5.182689 6.521385 24 C 4.943722 5.557905 7.046798 5.336504 3.586237 25 C 5.647423 3.482278 4.228028 6.576758 6.158363 26 C 6.168887 6.702330 8.340936 6.600373 4.727594 27 C 5.221938 5.789608 7.053465 5.390269 4.121439 28 C 7.359259 7.823463 9.441751 7.676875 5.974095 29 C 6.582511 7.054491 8.321375 6.660313 5.505288 30 C 7.540190 7.980326 9.436509 7.705975 6.302365 31 C 8.919210 9.304571 10.739033 9.017142 7.717822 32 H 1.092570 2.819868 2.630472 2.149937 2.108218 33 H 2.801265 1.090904 3.464564 4.149151 2.583527 34 H 2.762395 1.088455 2.830492 4.234383 3.119120 35 H 2.165341 4.181712 3.547708 1.089622 2.745669 36 H 2.173325 4.243841 2.708305 1.091592 3.443731 37 H 2.164219 4.701730 4.016707 1.092077 2.717113 38 H 3.225800 2.420652 2.734211 3.779314 3.761189 39 H 3.766053 3.875918 2.128355 3.651255 4.959473 40 H 5.136659 5.075877 3.422148 5.617393 6.451579 41 H 5.627216 5.708557 3.420823 5.398475 7.033817 42 H 5.097114 2.872671 3.943414 6.407540 5.614307 43 H 4.949955 5.468424 7.200707 5.791721 3.496114 44 H 6.495968 4.465830 5.024070 7.292693 6.998827 45 H 6.352808 6.888001 8.610034 6.898604 4.855069 46 H 4.569974 5.179220 6.204770 4.639699 3.714100 47 H 8.297597 8.730657 10.426670 8.647336 6.869663 48 H 7.045088 7.476927 8.566678 6.994300 6.135436 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633695 6.827453 0.000000 19 C 1.381746 2.781373 7.990720 0.000000 20 C 2.750575 1.389625 8.158219 2.421363 0.000000 21 C 3.761321 4.310897 6.813616 4.518740 4.991468 22 C 6.653463 7.303326 1.365162 8.000759 8.563184 23 C 2.360142 2.382209 8.643344 1.383950 1.382910 24 C 7.908486 7.807551 1.474511 9.259003 9.174054 25 C 4.884929 4.335531 7.259163 5.552324 5.060300 26 C 9.119640 9.163919 2.508819 10.482851 10.526054 27 C 8.102170 7.584407 2.482817 9.406173 8.956611 28 C 10.312649 10.156691 3.777597 11.669504 11.532984 29 C 9.421270 8.751548 3.760970 10.708800 10.114341 30 C 10.451522 9.975811 4.268979 11.775844 11.350071 31 C 11.800741 11.196993 5.702741 13.111168 12.562346 32 H 2.730162 3.848709 4.308639 3.954469 4.809371 33 H 4.129681 4.489620 3.621867 5.458312 5.741268 34 H 2.886227 4.123277 4.772289 4.158203 5.112104 35 H 4.556607 3.852608 4.095668 5.578564 5.003815 36 H 3.369178 3.012593 5.347117 4.151945 3.854498 37 H 4.537832 4.636411 4.297590 5.499065 5.579840 38 H 4.018981 2.901433 4.941869 5.074523 4.220432 39 H 3.346728 1.082510 6.629616 3.863828 2.145743 40 H 2.150206 3.863669 8.635381 1.082354 3.406818 41 H 3.833552 2.163827 8.933084 3.395037 1.083093 42 H 3.700231 4.808435 7.078012 4.385728 5.369782 43 H 7.573012 8.342657 2.208949 8.908607 9.588885 44 H 5.769257 4.883564 7.970892 6.332164 5.513941 45 H 9.243980 9.555132 2.738249 10.607688 10.889880 46 H 7.337872 6.623263 2.669538 8.598751 7.985512 47 H 11.244614 11.186998 4.651642 12.609356 12.561421 48 H 9.757881 8.831058 4.627893 10.992460 10.162612 21 22 23 24 25 21 C 0.000000 22 C 6.878610 0.000000 23 C 5.059392 8.842060 0.000000 24 C 7.796862 2.536421 9.799519 0.000000 25 C 2.090657 7.685067 5.603405 7.941576 0.000000 26 C 8.858078 3.024206 11.097969 1.399388 9.079954 27 C 7.926384 3.767807 9.757163 1.398642 7.711892 28 C 9.884362 4.405457 12.201773 2.419769 9.893051 29 C 9.055956 4.948759 10.991042 2.419813 8.649304 30 C 9.976888 5.208544 12.156846 2.794629 9.699904 31 C 11.201775 6.618672 13.431953 4.228408 10.773465 32 H 4.947212 4.215795 4.824634 5.691175 6.037780 33 H 3.195668 3.839080 6.118456 4.637760 3.873896 34 H 2.645966 4.605494 5.097894 6.031656 4.138473 35 H 6.406642 4.861290 5.736609 4.900051 6.528375 36 H 6.159557 5.777529 4.329346 6.398918 6.583051 37 H 7.008447 4.625871 5.935965 5.362747 7.594564 38 H 3.697147 5.684933 5.120548 5.623540 3.160192 39 H 4.698330 7.295131 3.367642 7.440002 4.282997 40 H 5.025309 8.494599 2.159903 9.968127 6.297056 41 H 5.777227 9.439753 2.140102 9.853647 5.528271 42 H 1.080585 6.936356 5.163037 8.177410 3.149564 43 H 7.617179 1.079287 9.813025 2.940811 8.493924 44 H 3.135119 8.509984 6.189970 8.513117 1.080679 45 H 9.031841 2.727616 11.339848 2.159958 9.481658 46 H 7.302234 4.030899 8.852325 2.142500 6.975136 47 H 10.748662 5.065561 13.191739 3.402125 10.819646 48 H 9.362506 5.889193 11.143569 3.402376 8.723479 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783475 0.000000 29 C 2.783359 1.384271 2.420944 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717084 3.717930 2.452587 2.452731 1.433779 32 H 6.806690 6.141415 8.073273 7.518862 8.387846 33 H 5.731830 4.917596 6.823816 6.153542 7.008339 34 H 7.067752 6.470508 8.280271 7.775343 8.595856 35 H 6.224255 4.701989 7.166580 5.886454 7.024684 36 H 7.680908 6.375578 8.741083 7.614181 8.715066 37 H 6.504456 5.571643 7.605621 6.821274 7.746800 38 H 6.955630 5.255093 7.803174 6.327421 7.532581 39 H 8.826252 7.037780 9.711294 8.112389 9.396675 40 H 11.132498 10.224379 12.368140 11.554364 12.564774 41 H 11.230626 9.507883 12.165838 10.588762 11.876835 42 H 9.168015 8.470842 10.274761 9.656035 10.499847 43 H 2.913651 4.308252 4.247042 5.307071 5.284604 44 H 9.651692 8.132981 10.353641 8.948683 10.033897 45 H 1.083760 3.397305 2.129364 3.867024 3.382589 46 H 3.386469 1.082583 3.865990 2.145095 3.391368 47 H 2.144707 3.867212 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083860 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327277 3.265159 0.000000 34 H 9.959642 2.608894 1.777350 0.000000 35 H 8.271469 3.056879 4.254534 4.738789 0.000000 36 H 9.999294 2.498746 4.718846 4.533590 1.773682 37 H 9.061970 2.475384 4.855806 4.874967 1.772259 38 H 8.700237 4.038327 2.603660 3.470056 3.477687 39 H 10.548625 4.311496 4.531879 4.585636 3.549689 40 H 13.927014 4.477943 6.132911 4.635488 6.447284 41 H 13.026629 5.789069 6.596796 6.113125 5.568032 42 H 11.771230 4.910161 3.575972 2.545162 6.840899 43 H 6.623863 5.149577 4.681499 5.390063 5.915647 44 H 11.009816 6.969149 4.770587 5.190581 7.126348 45 H 4.580014 6.836079 5.939998 7.091153 6.682211 46 H 4.595033 5.574958 4.423302 5.960479 3.854303 47 H 2.673218 8.949857 7.714460 9.121594 8.182207 48 H 2.673265 8.047492 6.637742 8.294673 6.107544 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980931 4.814122 0.000000 39 H 3.163262 4.707229 2.416146 0.000000 40 H 4.955226 6.143316 6.051626 4.946092 0.000000 41 H 4.522482 6.287174 4.770834 2.497656 4.292754 42 H 6.428762 7.184697 4.526895 5.369497 4.672726 43 H 6.811775 5.584839 6.680559 8.355612 9.334195 44 H 7.266027 8.341991 3.683772 4.666418 7.111659 45 H 7.984668 6.706343 7.484924 9.329382 11.167931 46 H 5.552174 4.970022 4.337036 6.019818 9.470229 47 H 9.723101 8.513941 8.835260 10.768342 13.269646 48 H 7.863781 7.240285 6.405985 8.085211 11.896542 41 42 43 44 45 41 H 0.000000 42 H 6.244322 0.000000 43 H 10.484362 7.601794 0.000000 44 H 5.792658 4.165204 9.321250 0.000000 45 H 11.664992 9.218217 2.253687 10.135987 0.000000 46 H 8.490673 7.913987 4.778570 7.369992 4.288527 47 H 13.215800 11.090584 4.696744 11.288008 2.452415 48 H 10.533761 10.054138 6.327480 8.902176 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746821 0.0627173 0.0596010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991084916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= 0.000001 0.000002 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2404 724. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 -0.000002908 -0.000001893 2 9 0.000000389 -0.000002197 -0.000000309 3 9 -0.000000421 0.000001290 0.000000303 4 8 -0.000000404 0.000001348 0.000000681 5 7 0.000000341 -0.000000868 0.000002676 6 7 0.000000010 -0.000000044 -0.000001437 7 7 -0.000000738 0.000000282 0.000004177 8 7 -0.000000157 -0.000000527 0.000005115 9 7 -0.000000409 0.000002218 -0.000000521 10 6 -0.000000147 -0.000000073 0.000000276 11 6 0.000000042 -0.000000114 -0.000001660 12 6 0.000000229 -0.000001233 0.000001410 13 6 -0.000000025 0.000000375 0.000000441 14 6 -0.000000114 0.000001190 -0.000002410 15 6 0.000000175 -0.000001163 -0.000001835 16 6 0.000000382 -0.000000577 -0.000000406 17 6 -0.000000206 0.000001854 0.000000762 18 6 0.000000665 -0.000001228 -0.000001414 19 6 -0.000000149 -0.000000462 -0.000000181 20 6 -0.000000396 0.000002218 0.000000483 21 6 0.000000500 -0.000001980 0.000003615 22 6 0.000000384 -0.000002627 -0.000002216 23 6 -0.000000040 0.000000984 0.000000676 24 6 -0.000000073 -0.000000487 -0.000001531 25 6 0.000000023 0.000000300 0.000004635 26 6 0.000000088 -0.000001254 -0.000001800 27 6 -0.000000171 0.000000902 -0.000000476 28 6 0.000000268 -0.000000468 -0.000001728 29 6 -0.000000332 0.000001766 -0.000000836 30 6 -0.000000159 0.000000863 -0.000000641 31 6 -0.000000081 0.000001627 -0.000001106 32 1 0.000000278 -0.000001279 -0.000001893 33 1 0.000000210 -0.000001377 0.000001401 34 1 0.000000463 -0.000002282 0.000000958 35 1 -0.000000247 0.000001885 -0.000002385 36 1 -0.000000214 0.000001442 -0.000002638 37 1 0.000000077 0.000000612 -0.000003851 38 1 -0.000000364 0.000001403 0.000001735 39 1 -0.000000618 0.000002773 0.000000673 40 1 0.000000292 -0.000001343 -0.000000252 41 1 -0.000000618 0.000003340 0.000000878 42 1 0.000000395 -0.000002878 0.000003571 43 1 0.000000671 -0.000003542 -0.000002109 44 1 -0.000000483 0.000001241 0.000005881 45 1 0.000000539 -0.000002397 -0.000002099 46 1 -0.000000340 0.000001695 -0.000000688 47 1 0.000000249 -0.000001198 -0.000001796 48 1 -0.000000514 0.000002901 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000094 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.04D-10 DEPred=-5.36D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.57274545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58993 0.41007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 -0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 -0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66205 -0.00000 -0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 -0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R12 2.49377 -0.00000 -0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 -0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 -0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89453 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 -0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06466 R22 2.06151 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 -0.00000 -0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 -0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.256393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748012 -1.742073 2.564970 2 9 0 -3.544097 -1.096308 1.742068 3 9 0 -7.012060 -1.095470 -1.396310 4 8 0 -0.865230 0.259263 -1.277705 5 7 0 -2.115875 2.041386 0.698004 6 7 0 1.541443 -1.027590 0.241462 7 7 0 -1.825204 2.732966 -0.428561 8 7 0 -3.466580 3.760631 0.715328 9 7 0 8.631461 0.989070 -1.646319 10 6 0 -1.554564 -0.222010 -0.147390 11 6 0 -0.891108 -1.573623 0.259100 12 6 0 -1.418869 0.803656 1.001175 13 6 0 -3.034123 -0.459189 -0.479890 14 6 0 -0.807396 -2.533725 -0.931426 15 6 0 0.474804 -1.398860 0.874070 16 6 0 -3.958746 -0.882448 0.470408 17 6 0 -3.520395 -0.262423 -1.771218 18 6 0 2.647329 -0.984033 1.066493 19 6 0 -5.295153 -1.103965 0.198064 20 6 0 -4.854912 -0.471520 -2.097409 21 6 0 -3.096839 2.668749 1.361310 22 6 0 2.403785 -1.338300 2.362197 23 6 0 -5.719125 -0.888651 -1.101630 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662896 3.751177 -0.373883 26 6 0 5.124098 -0.627953 1.248141 27 6 0 4.002212 -0.102737 -0.818180 28 6 0 6.330496 -0.227914 0.702067 29 6 0 5.204155 0.298941 -1.375129 30 6 0 6.375556 0.238894 -0.615460 31 6 0 7.623706 0.653824 -1.186141 32 1 0 -1.536248 -2.013686 1.023200 33 1 0 -0.361597 1.030411 1.145502 34 1 0 -1.833013 0.414648 1.929556 35 1 0 -0.149581 -2.126548 -1.698734 36 1 0 -1.795150 -2.698597 -1.365857 37 1 0 -0.410389 -3.497916 -0.606840 38 1 0 -1.056854 1.213259 -1.356945 39 1 0 -2.821388 0.056157 -2.533926 40 1 0 -5.975930 -1.431728 0.973051 41 1 0 -5.224413 -0.316808 -3.103702 42 1 0 -3.499221 2.303516 2.295311 43 1 0 3.089961 -1.379076 3.194279 44 1 0 -2.689071 4.508819 -1.144052 45 1 0 5.108168 -0.995945 2.267387 46 1 0 3.089246 -0.058903 -1.398315 47 1 0 7.239672 -0.278124 1.289760 48 1 0 5.240058 0.660385 -2.396315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.736621 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099213 3.602085 6.180505 2.939983 0.000000 6 N 2.557090 5.302760 8.709151 3.123449 4.796146 7 N 5.967297 4.725418 6.518967 2.786001 1.353485 8 N 7.173821 4.964884 6.372689 4.795705 2.186438 9 N 9.345741 12.809145 15.783775 9.531822 11.050269 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392052 3.842002 12 C 3.690740 2.945401 6.374825 2.407524 1.452483 13 C 5.022102 2.367086 4.131424 2.420078 2.912643 14 C 3.907786 4.086964 6.386122 2.814967 5.029791 15 C 1.746878 4.122685 7.829419 3.029059 4.310210 16 C 5.222999 1.354544 3.585071 3.732191 3.463637 17 C 6.261884 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229187 9.969032 4.402172 5.654826 19 C 6.521447 2.334567 2.343047 4.864207 4.500109 20 C 7.398976 4.104898 2.352475 4.138058 4.650952 21 C 5.973862 3.810601 6.091204 4.213087 1.340094 22 C 1.716314 5.985017 10.141177 5.146606 5.883803 23 C 7.483057 3.586152 1.342122 4.990892 4.980683 24 C 3.981809 7.608319 11.130762 5.192945 6.600623 25 C 7.102601 5.362078 6.591705 4.030132 2.090827 26 C 4.703768 8.694880 12.429723 6.560419 7.735970 27 C 4.972217 8.030494 11.074020 4.902468 6.657857 28 C 6.076777 9.967112 13.534387 7.478991 8.745909 29 C 6.288666 9.391249 12.295557 6.070296 7.804923 30 C 6.760814 10.283006 13.476591 7.271035 8.779439 31 C 8.190624 11.677209 14.741433 8.498594 10.016724 32 H 2.769237 2.321597 6.056539 3.303139 4.109176 33 H 3.306476 3.873905 7.430265 2.592344 2.073600 34 H 3.422994 2.290404 6.337536 3.353696 2.059856 35 H 4.374090 4.941989 6.946093 2.526166 5.194453 36 H 4.778495 3.909648 5.457755 3.101848 5.179751 37 H 3.805951 4.594041 7.069445 3.843609 5.940973 38 H 5.231916 4.596125 6.387195 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333644 3.858011 40 H 6.916785 2.572489 2.607778 5.834776 5.199826 41 H 8.356739 5.187733 2.591752 4.761155 5.447665 42 H 5.871838 3.444836 6.125456 4.887056 2.129260 43 H 2.452045 6.797029 11.099764 6.190827 6.710565 44 H 8.040151 6.362249 7.082367 4.626336 3.132084 45 H 4.433533 8.668779 12.662247 7.058662 7.992192 46 H 4.901231 7.412116 10.154351 3.969087 5.991581 47 H 6.775762 10.824218 14.525663 8.518809 9.656944 48 H 7.110881 9.867805 12.417625 6.219865 8.098871 6 7 8 9 10 6 N 0.000000 7 N 5.091662 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670799 12.634142 0.000000 10 C 3.222642 2.980635 4.501280 10.366707 0.000000 11 C 2.493145 4.460058 5.940999 10.043772 1.559572 12 C 3.562874 2.435465 3.608121 10.394842 1.545835 13 C 4.666822 3.413791 4.407091 11.812868 1.534896 14 C 3.026740 5.387657 7.028655 10.100158 2.552841 15 C 1.294509 4.904984 6.494618 8.864853 2.558650 16 C 5.506865 4.293177 4.675511 12.903350 2.568647 17 C 5.500779 3.694423 4.729776 12.216769 2.550087 18 C 1.380419 6.004567 7.746938 6.860199 4.439605 19 C 6.837161 5.211070 5.222599 14.203279 3.858652 20 C 6.833220 4.715179 5.267832 13.572733 3.841501 21 C 6.035781 2.196547 1.321441 12.223755 3.607115 22 C 2.310345 6.499838 7.948111 7.763299 4.817952 23 C 7.385055 5.360200 5.476414 14.483157 4.324182 24 C 2.458987 6.711186 8.584842 5.385873 5.546771 25 C 6.394664 1.319648 1.353653 11.696617 4.131091 26 C 3.742797 7.899361 9.661435 4.826413 6.834970 27 C 2.834356 6.492441 8.547521 4.827816 5.598387 28 C 4.877158 8.749890 10.577872 3.505768 7.930686 29 C 4.217642 7.498823 9.567390 3.506601 6.889050 30 C 5.070201 8.573668 10.537612 2.591244 7.957281 31 C 6.469863 9.704569 11.673144 1.157465 9.278293 32 H 3.325009 4.972103 6.096204 10.932758 2.140262 33 H 2.945202 2.741991 4.156931 9.416531 2.159467 34 H 4.039390 3.306868 3.916439 11.073485 2.190108 35 H 2.798505 5.294897 7.175588 9.317538 2.829825 36 H 4.063077 5.511924 6.989037 11.063082 2.770564 37 H 3.260640 6.391977 7.985921 10.147346 3.500255 38 H 3.785162 1.939528 4.073108 9.695228 1.941838 39 H 5.283140 3.548274 4.969613 11.525013 2.716205 40 H 7.563692 6.044643 5.772681 15.036530 4.718822 41 H 7.581038 5.292648 5.856661 13.993375 4.713444 42 H 6.381446 3.225870 2.149558 12.822545 4.015813 43 H 3.352698 7.361570 8.691952 7.729666 5.837565 44 H 7.104134 2.100440 2.149791 11.865722 4.966003 45 H 4.102060 8.321332 9.927750 5.627698 7.128963 46 H 2.454162 5.734699 7.876242 5.645875 4.812108 47 H 5.842127 9.705219 11.457110 3.487610 8.911068 48 H 4.846326 7.621389 9.751892 3.488860 7.211322 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076670 0.000000 15 C 1.508127 2.907444 3.876694 2.488327 0.000000 16 C 3.151631 3.094453 1.391814 3.823985 4.481740 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676961 4.442304 5.911485 4.281162 2.220129 19 C 4.429437 4.394267 2.446961 4.843545 5.816902 20 C 4.741256 4.799343 2.435528 4.689840 6.172157 21 C 4.906917 2.534533 3.630145 6.128942 5.435024 22 C 3.915957 4.588359 6.198479 4.752755 2.437039 23 C 5.062659 5.077193 2.789307 5.182694 6.521384 24 C 4.943722 5.557898 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228029 6.576757 6.158362 26 C 6.168890 6.702306 8.340931 6.600386 4.727596 27 C 5.221936 5.789621 7.053474 5.390255 4.121437 28 C 7.359261 7.823443 9.441748 7.676885 5.974097 29 C 6.582509 7.054502 8.321383 6.660301 5.505287 30 C 7.540191 7.980320 9.436511 7.705974 6.302365 31 C 8.919210 9.304566 10.739036 9.017141 7.717822 32 H 1.092570 2.819872 2.630469 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119116 35 H 2.165341 4.181710 3.547710 1.089622 2.745670 36 H 2.173325 4.243843 2.708309 1.091592 3.443731 37 H 2.164219 4.701730 4.016709 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779310 3.761192 39 H 3.766052 3.875919 2.128356 3.651254 4.959474 40 H 5.136659 5.075878 3.422148 5.617399 6.451577 41 H 5.627215 5.708557 3.420823 5.398476 7.033817 42 H 5.097117 2.872670 3.943424 6.407546 5.614302 43 H 4.949954 5.468416 7.200702 5.791722 3.496114 44 H 6.495968 4.465831 5.024070 7.292691 6.998828 45 H 6.352814 6.887965 8.610025 6.898628 4.855073 46 H 4.569969 5.179252 6.204786 4.639671 3.714097 47 H 8.297600 8.730628 10.426663 8.647353 6.869664 48 H 7.045085 7.476949 8.566691 6.994279 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633692 6.827455 0.000000 19 C 1.381747 2.781373 7.990718 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761329 4.310905 6.813605 4.518750 4.991478 22 C 6.653456 7.303324 1.365162 8.000752 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908484 7.807555 1.474510 9.259002 9.174057 25 C 4.884930 4.335532 7.259159 5.552324 5.060301 26 C 9.119633 9.163918 2.508819 10.482845 10.526054 27 C 8.102176 7.584418 2.482817 9.406179 8.956622 28 C 10.312643 10.156692 3.777598 11.669499 11.532986 29 C 9.421276 8.751559 3.760971 10.708807 10.114352 30 C 10.451522 9.975817 4.268980 11.775845 11.350078 31 C 11.800741 11.197000 5.702742 13.111170 12.562353 32 H 2.730160 3.848706 4.308639 3.954467 4.809367 33 H 4.129681 4.489620 3.621859 5.458313 5.741268 34 H 2.886228 4.123277 4.772280 4.158204 5.112105 35 H 4.556611 3.852610 4.095671 5.578569 5.003819 36 H 3.369186 3.012595 5.347119 4.151954 3.854502 37 H 4.537838 4.636413 4.297591 5.499072 5.579843 38 H 4.018978 2.901430 4.941874 5.074521 4.220428 39 H 3.346728 1.082510 6.629621 3.863828 2.145742 40 H 2.150206 3.863669 8.635378 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700243 4.808446 7.077997 4.385743 5.369796 43 H 7.573004 8.342655 2.208949 8.908599 9.588881 44 H 5.769257 4.883563 7.970891 6.332163 5.513940 45 H 9.243968 9.555129 2.738250 10.607679 10.889877 46 H 7.337884 6.623279 2.669538 8.598763 7.985526 47 H 11.244604 11.186996 4.651642 12.609348 12.561421 48 H 9.757891 8.831073 4.627893 10.992470 10.162626 21 22 23 24 25 21 C 0.000000 22 C 6.878596 0.000000 23 C 5.059402 8.842055 0.000000 24 C 7.796849 2.536421 9.799521 0.000000 25 C 2.090657 7.685061 5.603405 7.941572 0.000000 26 C 8.858040 3.024205 11.097966 1.399388 9.079924 27 C 7.926401 3.767808 9.757171 1.398642 7.711920 28 C 9.884327 4.405457 12.201773 2.419770 9.893025 29 C 9.055970 4.948761 10.991051 2.419813 8.649330 30 C 9.976877 5.208545 12.156850 2.794629 9.699902 31 C 11.201764 6.618673 13.431958 4.228408 10.773465 32 H 4.947218 4.215794 4.824631 5.691174 6.037782 33 H 3.195666 3.839072 6.118456 4.637751 3.873897 34 H 2.645965 4.605482 5.097895 6.031646 4.138473 35 H 6.406643 4.861293 5.736614 4.900054 6.528372 36 H 6.159565 5.777530 4.329353 6.398919 6.583052 37 H 7.008451 4.625873 5.935971 5.362747 7.594564 38 H 3.697148 5.684936 5.120545 5.623546 3.160192 39 H 4.698337 7.295132 3.367642 7.440008 4.282999 40 H 5.025318 8.494591 2.159903 9.968125 6.297057 41 H 5.777236 9.439751 2.140102 9.853652 5.528271 42 H 1.080585 6.936337 5.163052 8.177393 3.149564 43 H 7.617163 1.079287 9.813019 2.940812 8.493918 44 H 3.135119 8.509981 6.189968 8.513116 1.080679 45 H 9.031783 2.727614 11.339843 2.159958 9.481609 46 H 7.302278 4.030901 8.852338 2.142500 6.975192 47 H 10.748611 5.065560 13.191736 3.402125 10.819604 48 H 9.362538 5.889196 11.143581 3.402376 8.723526 26 27 28 29 30 26 C 0.000000 27 C 2.409183 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731802 4.917610 6.823791 6.153553 7.008331 34 H 7.067726 6.470517 8.280248 7.775350 8.595848 35 H 6.224270 4.701975 7.166593 5.886442 7.024685 36 H 7.680921 6.375566 8.741094 7.614170 8.715066 37 H 6.504475 5.571620 7.605635 6.821253 7.746797 38 H 6.955624 5.255117 7.803169 6.327443 7.532589 39 H 8.826255 7.037793 9.711299 8.112403 9.396684 40 H 11.132490 10.224384 12.368133 11.554369 12.564773 41 H 11.230629 9.507894 12.165842 10.588774 11.876844 42 H 9.167971 8.470853 10.274721 9.656044 10.499831 43 H 2.913650 4.308256 4.247042 5.307075 5.284607 44 H 9.651665 8.133013 10.353617 8.948714 10.033899 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153708 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327270 3.265162 0.000000 34 H 9.959634 2.608900 1.777350 0.000000 35 H 8.271470 3.056879 4.254529 4.738788 0.000000 36 H 9.999294 2.498746 4.718845 4.533594 1.773682 37 H 9.061966 2.475385 4.855803 4.874969 1.772259 38 H 8.700245 4.038326 2.603662 3.470057 3.477682 39 H 10.548636 4.311493 4.531879 4.585637 3.549690 40 H 13.927014 4.477942 6.132911 4.635489 6.447290 41 H 13.026640 5.789065 6.596796 6.113126 5.568035 42 H 11.771214 4.910168 3.575967 2.545160 6.840902 43 H 6.623866 5.149575 4.681492 5.390051 5.915651 44 H 11.009820 6.969150 4.770589 5.190582 7.126344 45 H 4.580014 6.836085 5.939955 7.091114 6.682237 46 H 4.595033 5.574953 4.423338 5.960504 3.854271 47 H 2.673218 8.949860 7.714425 9.121562 8.182226 48 H 2.673265 8.047488 6.637765 8.294690 6.107521 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980926 4.814118 0.000000 39 H 3.163260 4.707228 2.416143 0.000000 40 H 4.955236 6.143324 6.051623 4.946092 0.000000 41 H 4.522484 6.287176 4.770829 2.497655 4.292754 42 H 6.428774 7.184703 4.526896 5.369507 4.672740 43 H 6.811776 5.584841 6.680563 8.355613 9.334184 44 H 7.266026 8.341989 3.683772 4.666418 7.111657 45 H 7.984691 6.706379 7.484909 9.329382 11.167919 46 H 5.552149 4.969978 4.337078 6.019837 9.470239 47 H 9.723117 8.513965 8.835248 10.768344 13.269636 48 H 7.863762 7.240251 6.406017 8.085229 11.896552 41 42 43 44 45 41 H 0.000000 42 H 6.244335 0.000000 43 H 10.484360 7.601772 0.000000 44 H 5.792656 4.165204 9.321247 0.000000 45 H 11.664992 9.218153 2.253680 10.135940 0.000000 46 H 8.490688 7.914024 4.778575 7.370053 4.288527 47 H 13.215802 11.090528 4.696742 11.287967 2.452414 48 H 10.533777 10.054164 6.327485 8.902230 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746822 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991596768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1638 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2339 1765. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000606 -0.000002915 -0.000001981 2 9 0.000000416 -0.000002164 -0.000000367 3 9 -0.000000298 0.000001308 0.000000356 4 8 -0.000000322 0.000001390 0.000000623 5 7 0.000000124 -0.000000769 0.000002747 6 7 0.000000007 -0.000000234 -0.000001355 7 7 -0.000000381 0.000000435 0.000003769 8 7 -0.000000102 -0.000000848 0.000005202 9 7 -0.000000351 0.000002213 -0.000000624 10 6 -0.000000020 0.000000035 0.000000199 11 6 0.000000114 -0.000000279 -0.000001539 12 6 0.000000216 -0.000001254 0.000001359 13 6 -0.000000035 0.000000420 0.000000273 14 6 -0.000000103 0.000001065 -0.000002558 15 6 0.000000333 -0.000001022 -0.000001732 16 6 0.000000220 -0.000000682 -0.000000085 17 6 -0.000000358 0.000001866 0.000000577 18 6 0.000000333 -0.000001115 -0.000001657 19 6 -0.000000035 -0.000000459 -0.000000083 20 6 -0.000000422 0.000002196 0.000000593 21 6 0.000000260 -0.000001848 0.000003882 22 6 0.000000525 -0.000002665 -0.000002003 23 6 -0.000000151 0.000001014 0.000000383 24 6 0.000000108 -0.000000453 -0.000001414 25 6 -0.000000007 0.000000191 0.000004779 26 6 0.000000219 -0.000001254 -0.000001760 27 6 -0.000000158 0.000001013 -0.000000761 28 6 0.000000181 -0.000000535 -0.000001657 29 6 -0.000000253 0.000001757 -0.000000692 30 6 -0.000000083 0.000000930 -0.000000930 31 6 -0.000000388 0.000001568 -0.000000809 32 1 0.000000288 -0.000001264 -0.000001873 33 1 0.000000203 -0.000001358 0.000001370 34 1 0.000000414 -0.000002306 0.000000971 35 1 -0.000000279 0.000001904 -0.000002318 36 1 -0.000000200 0.000001460 -0.000002617 37 1 0.000000022 0.000000645 -0.000003826 38 1 -0.000000349 0.000001458 0.000001736 39 1 -0.000000572 0.000002769 0.000000751 40 1 0.000000275 -0.000001357 -0.000000241 41 1 -0.000000639 0.000003330 0.000000882 42 1 0.000000406 -0.000002798 0.000003495 43 1 0.000000738 -0.000003561 -0.000002107 44 1 -0.000000447 0.000001214 0.000005859 45 1 0.000000533 -0.000002432 -0.000002137 46 1 -0.000000322 0.000001706 -0.000000646 47 1 0.000000277 -0.000001233 -0.000001786 48 1 -0.000000542 0.000002921 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001592 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 0.000000030 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -6.46D-11 DEPred=-2.26D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.71801922D-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= 2.22454459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 -0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 -0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 -0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 -0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 -0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 -0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 -0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 -0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 -0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 -0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 -0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 -0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11016 -0.00000 0.00000 -0.00000 -0.00000 2.11016 A38 2.18981 0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 -0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 -0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07458 -0.00000 0.00000 0.00000 0.00000 2.07458 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D3 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 -0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73247 0.00000 0.00000 0.00000 0.00000 -0.73247 D7 1.38825 -0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 -0.00000 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-0.00712 D29 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D30 -0.91216 0.00000 0.00000 0.00000 0.00000 -0.91215 D31 1.25636 0.00000 0.00000 0.00000 0.00000 1.25636 D32 -2.97870 0.00000 0.00000 0.00000 0.00000 -2.97870 D33 -2.98155 0.00000 0.00000 0.00000 0.00000 -2.98154 D34 -0.81303 0.00000 0.00000 0.00000 0.00000 -0.81303 D35 1.23510 0.00000 0.00000 0.00000 0.00000 1.23510 D36 1.18125 0.00000 0.00000 0.00000 0.00000 1.18126 D37 -2.93341 0.00000 0.00000 0.00000 0.00000 -2.93341 D38 -0.88529 0.00000 0.00000 0.00000 0.00000 -0.88529 D39 1.16857 -0.00000 0.00000 0.00000 0.00000 1.16857 D40 -0.91750 -0.00000 0.00000 0.00000 0.00000 -0.91750 D41 -3.01943 -0.00000 0.00000 0.00000 0.00000 -3.01943 D42 -3.06437 -0.00000 0.00000 0.00000 0.00000 -3.06437 D43 1.13275 -0.00000 0.00000 0.00000 0.00000 1.13275 D44 -0.96918 -0.00000 0.00000 0.00000 0.00000 -0.96918 D45 -0.95383 0.00000 0.00000 0.00000 0.00000 -0.95383 D46 -3.03990 0.00000 0.00000 0.00000 0.00000 -3.03990 D47 1.14136 0.00000 0.00000 0.00000 0.00000 1.14137 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 -0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 -0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97769 -0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06678 -0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07383 0.00000 0.00000 0.00000 0.00000 -1.07383 D58 3.10631 -0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 -0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06141 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02768 -0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94440 0.00000 0.00000 0.00000 0.00000 1.94440 D64 -1.22740 0.00000 0.00000 0.00000 0.00000 -1.22740 D65 -2.15642 0.00000 0.00000 0.00000 0.00000 -2.15642 D66 0.95497 0.00000 0.00000 0.00000 0.00000 0.95497 D67 -0.09380 0.00000 0.00000 0.00000 0.00000 -0.09380 D68 3.01758 0.00000 0.00000 0.00000 0.00000 3.01758 D69 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D72 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D86 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D89 -3.03200 0.00000 0.00000 0.00001 0.00001 -3.03199 D90 0.11028 0.00000 0.00000 0.00001 0.00001 0.11029 D91 0.11481 0.00000 0.00000 0.00001 0.00001 0.11482 D92 -3.02610 0.00000 0.00000 0.00001 0.00001 -3.02609 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D101 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D103 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D112 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.876299D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748011 -1.742075 2.564969 2 9 0 -3.544096 -1.096305 1.742071 3 9 0 -7.012062 -1.095467 -1.396303 4 8 0 -0.865230 0.259260 -1.277709 5 7 0 -2.115872 2.041386 0.698000 6 7 0 1.541443 -1.027591 0.241461 7 7 0 -1.825202 2.732964 -0.428566 8 7 0 -3.466578 3.760630 0.715323 9 7 0 8.631460 0.989077 -1.646314 10 6 0 -1.554563 -0.222012 -0.147392 11 6 0 -0.891109 -1.573624 0.259099 12 6 0 -1.418866 0.803656 1.001172 13 6 0 -3.034123 -0.459190 -0.479890 14 6 0 -0.807396 -2.533727 -0.931426 15 6 0 0.474804 -1.398862 0.874069 16 6 0 -3.958746 -0.882446 0.470411 17 6 0 -3.520396 -0.262426 -1.771218 18 6 0 2.647328 -0.984035 1.066493 19 6 0 -5.295153 -1.103961 0.198069 20 6 0 -4.854914 -0.471521 -2.097407 21 6 0 -3.096836 2.668749 1.361306 22 6 0 2.403784 -1.338303 2.362197 23 6 0 -5.719126 -0.888649 -1.101625 24 6 0 3.943463 -0.568810 0.499214 25 6 0 -2.662895 3.751175 -0.373888 26 6 0 5.124098 -0.627960 1.248139 27 6 0 4.002210 -0.102729 -0.818176 28 6 0 6.330496 -0.227919 0.702067 29 6 0 5.204153 0.298951 -1.375125 30 6 0 6.375555 0.238897 -0.615457 31 6 0 7.623705 0.653830 -1.186137 32 1 0 -1.536248 -2.013687 1.023199 33 1 0 -0.361593 1.030410 1.145497 34 1 0 -1.833010 0.414649 1.929554 35 1 0 -0.149580 -2.126551 -1.698734 36 1 0 -1.795150 -2.698598 -1.365858 37 1 0 -0.410390 -3.497918 -0.606841 38 1 0 -1.056853 1.213255 -1.356949 39 1 0 -2.821390 0.056152 -2.533926 40 1 0 -5.975929 -1.431721 0.973057 41 1 0 -5.224416 -0.316810 -3.103699 42 1 0 -3.499217 2.303516 2.295308 43 1 0 3.089960 -1.379079 3.194279 44 1 0 -2.689070 4.508816 -1.144059 45 1 0 5.108168 -0.995959 2.267383 46 1 0 3.089243 -0.058890 -1.398310 47 1 0 7.239673 -0.278134 1.289759 48 1 0 5.240055 0.660402 -2.396308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417733 0.000000 3 F 8.736619 4.677198 0.000000 4 O 4.623209 4.258279 6.295466 0.000000 5 N 5.099214 3.602084 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709152 3.123449 4.796144 7 N 5.967299 4.725416 6.518966 2.786001 1.353485 8 N 7.173822 4.964880 6.372684 4.795705 2.186438 9 N 9.345740 12.809142 15.783777 9.531822 11.050263 10 C 3.869024 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392052 3.842002 12 C 3.690741 2.945400 6.374825 2.407524 1.452483 13 C 5.022101 2.367086 4.131424 2.420078 2.912642 14 C 3.907785 4.086967 6.386124 2.814966 5.029791 15 C 1.746878 4.122684 7.829419 3.029060 4.310209 16 C 5.222997 1.354544 3.585071 3.732191 3.463636 17 C 6.261883 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229185 9.969032 4.402173 5.654824 19 C 6.521445 2.334567 2.343047 4.864207 4.500107 20 C 7.398975 4.104898 2.352475 4.138058 4.650951 21 C 5.973862 3.810598 6.091201 4.213087 1.340094 22 C 1.716314 5.985014 10.141176 5.146608 5.883803 23 C 7.483055 3.586152 1.342122 4.990892 4.980682 24 C 3.981809 7.608316 11.130763 5.192945 6.600619 25 C 7.102602 5.362076 6.591701 4.030131 2.090827 26 C 4.703768 8.694878 12.429723 6.560421 7.735970 27 C 4.972216 8.030491 11.074021 4.902467 6.657848 28 C 6.076777 9.967109 13.534388 7.478993 8.745907 29 C 6.288666 9.391246 12.295558 6.070295 7.804914 30 C 6.760814 10.283004 13.476592 7.271036 8.779434 31 C 8.190624 11.677206 14.741434 8.498594 10.016718 32 H 2.769236 2.321598 6.056538 3.303139 4.109176 33 H 3.306478 3.873904 7.430265 2.592344 2.073600 34 H 3.422993 2.290403 6.337536 3.353696 2.059856 35 H 4.374089 4.941992 6.946096 2.526165 5.194452 36 H 4.778495 3.909652 5.457758 3.101845 5.179751 37 H 3.805950 4.594044 7.069448 3.843608 5.940973 38 H 5.231917 4.596125 6.387195 0.976271 2.455633 39 H 6.478656 4.487161 4.492455 2.333644 3.858012 40 H 6.916783 2.572489 2.607778 5.834776 5.199824 41 H 8.356738 5.187733 2.591753 4.761155 5.447664 42 H 5.871838 3.444832 6.125452 4.887056 2.129260 43 H 2.452045 6.797027 11.099763 6.190829 6.710564 44 H 8.040153 6.362247 7.082363 4.626336 3.132084 45 H 4.433533 8.668777 12.662247 7.058664 7.992195 46 H 4.901230 7.412112 10.154352 3.969084 5.991569 47 H 6.775762 10.824216 14.525664 8.518811 9.656944 48 H 7.110881 9.867801 12.417627 6.219863 8.098859 6 7 8 9 10 6 N 0.000000 7 N 5.091661 0.000000 8 N 6.944917 2.249154 0.000000 9 N 7.609139 10.670794 12.634135 0.000000 10 C 3.222641 2.980635 4.501279 10.366705 0.000000 11 C 2.493144 4.460058 5.940998 10.043772 1.559572 12 C 3.562871 2.435465 3.608121 10.394836 1.545835 13 C 4.666822 3.413791 4.407089 11.812868 1.534896 14 C 3.026740 5.387656 7.028654 10.100159 2.552841 15 C 1.294509 4.904985 6.494617 8.864853 2.558650 16 C 5.506865 4.293176 4.675508 12.903349 2.568647 17 C 5.500779 3.694422 4.729774 12.216770 2.550087 18 C 1.380419 6.004566 7.746936 6.860199 4.439605 19 C 6.837160 5.211068 5.222594 14.203279 3.858652 20 C 6.833220 4.715178 5.267829 13.572735 3.841501 21 C 6.035778 2.196547 1.321441 12.223748 3.607114 22 C 2.310345 6.499838 7.948111 7.763298 4.817952 23 C 7.385055 5.360199 5.476410 14.483158 4.324182 24 C 2.458987 6.711183 8.584839 5.385872 5.546770 25 C 6.394662 1.319648 1.353654 11.696610 4.131091 26 C 3.742797 7.899363 9.661436 4.826412 6.834970 27 C 2.834356 6.492433 8.547512 4.827816 5.598384 28 C 4.877158 8.749890 10.577872 3.505768 7.930686 29 C 4.217643 7.498815 9.567380 3.506601 6.889047 30 C 5.070201 8.573664 10.537607 2.591244 7.957279 31 C 6.469863 9.704564 11.673137 1.157465 9.278292 32 H 3.325009 4.972103 6.096204 10.932758 2.140261 33 H 2.945199 2.741991 4.156932 9.416524 2.159467 34 H 4.039386 3.306868 3.916439 11.073479 2.190108 35 H 2.798505 5.294896 7.175587 9.317540 2.829825 36 H 4.063077 5.511923 6.989036 11.063083 2.770564 37 H 3.260641 6.391977 7.985920 10.147349 3.500255 38 H 3.785161 1.939528 4.073107 9.695226 1.941838 39 H 5.283141 3.548275 4.969613 11.525015 2.716205 40 H 7.563692 6.044642 5.772676 15.036529 4.718822 41 H 7.581039 5.292648 5.856658 13.993378 4.713444 42 H 6.381442 3.225870 2.149558 12.822537 4.015813 43 H 3.352698 7.361571 8.691952 7.729665 5.837565 44 H 7.104133 2.100440 2.149791 11.865717 4.966003 45 H 4.102060 8.321336 9.927755 5.627698 7.128964 46 H 2.454163 5.734686 7.876228 5.645875 4.812104 47 H 5.842126 9.705221 11.457111 3.487609 8.911068 48 H 4.846327 7.621377 9.751878 3.488860 7.211319 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531717 3.904735 3.076671 0.000000 15 C 1.508127 2.907443 3.876694 2.488326 0.000000 16 C 3.151631 3.094453 1.391814 3.823988 4.481740 17 C 3.571356 3.638558 1.393810 3.636541 4.924495 18 C 3.676960 4.442301 5.911484 4.281162 2.220129 19 C 4.429438 4.394267 2.446961 4.843548 5.816902 20 C 4.741256 4.799343 2.435528 4.689841 6.172157 21 C 4.906917 2.534533 3.630143 6.128941 5.435023 22 C 3.915957 4.588358 6.198478 4.752754 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557894 7.046798 5.336505 3.586237 25 C 5.647423 3.482279 4.228027 6.576756 6.158362 26 C 6.168889 6.702305 8.340931 6.600385 4.727595 27 C 5.221936 5.789613 7.053473 5.390259 4.121438 28 C 7.359261 7.823441 9.441747 7.676885 5.974096 29 C 6.582510 7.054494 8.321382 6.660304 5.505287 30 C 7.540191 7.980315 9.436510 7.705976 6.302365 31 C 8.919210 9.304561 10.739036 9.017143 7.717822 32 H 1.092570 2.819873 2.630469 2.149937 2.108217 33 H 2.801265 1.090904 3.464564 4.149148 2.583524 34 H 2.762396 1.088455 2.830492 4.234385 3.119114 35 H 2.165341 4.181709 3.547712 1.089622 2.745670 36 H 2.173326 4.243843 2.708310 1.091592 3.443731 37 H 2.164219 4.701729 4.016710 1.092077 2.717112 38 H 3.225799 2.420652 2.734209 3.779309 3.761193 39 H 3.766052 3.875919 2.128356 3.651253 4.959475 40 H 5.136660 5.075877 3.422148 5.617403 6.451576 41 H 5.627215 5.708557 3.420823 5.398477 7.033817 42 H 5.097117 2.872670 3.943422 6.407545 5.614300 43 H 4.949954 5.468415 7.200702 5.791722 3.496114 44 H 6.495968 4.465831 5.024068 7.292690 6.998828 45 H 6.352813 6.887966 8.610025 6.898624 4.855072 46 H 4.569970 5.179241 6.204784 4.639676 3.714098 47 H 8.297600 8.730627 10.426663 8.647351 6.869664 48 H 7.045085 7.476939 8.566689 6.994284 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633691 6.827456 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158221 2.421363 0.000000 21 C 3.761326 4.310904 6.813602 4.518746 4.991475 22 C 6.653454 7.303324 1.365162 8.000751 8.563182 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908483 7.807556 1.474510 9.259001 9.174058 25 C 4.884927 4.335531 7.259158 5.552321 5.060299 26 C 9.119632 9.163919 2.508819 10.482845 10.526055 27 C 8.102175 7.584418 2.482817 9.406178 8.956622 28 C 10.312642 10.156693 3.777598 11.669498 11.532988 29 C 9.421275 8.751559 3.760970 10.708806 10.114354 30 C 10.451521 9.975819 4.268980 11.775845 11.350079 31 C 11.800740 11.197001 5.702742 13.111169 12.562355 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129681 4.489620 3.621856 5.458312 5.741267 34 H 2.886228 4.123277 4.772276 4.158204 5.112105 35 H 4.556614 3.852612 4.095671 5.578573 5.003822 36 H 3.369190 3.012595 5.347119 4.151958 3.854503 37 H 4.537840 4.636413 4.297592 5.499074 5.579844 38 H 4.018978 2.901430 4.941874 5.074520 4.220428 39 H 3.346728 1.082510 6.629622 3.863828 2.145742 40 H 2.150206 3.863669 8.635377 1.082354 3.406818 41 H 3.833552 2.163827 8.933087 3.395037 1.083093 42 H 3.700240 4.808444 7.077994 4.385738 5.369794 43 H 7.573002 8.342655 2.208949 8.908597 9.588881 44 H 5.769254 4.883562 7.970891 6.332159 5.513937 45 H 9.243967 9.555130 2.738250 10.607678 10.889878 46 H 7.337882 6.623279 2.669538 8.598762 7.985527 47 H 11.244604 11.186997 4.651642 12.609348 12.561422 48 H 9.757889 8.831074 4.627893 10.992470 10.162628 21 22 23 24 25 21 C 0.000000 22 C 6.878595 0.000000 23 C 5.059398 8.842054 0.000000 24 C 7.796846 2.536421 9.799521 0.000000 25 C 2.090658 7.685062 5.603402 7.941570 0.000000 26 C 8.858039 3.024205 11.097967 1.399388 9.079926 27 C 7.926392 3.767808 9.757171 1.398642 7.711912 28 C 9.884325 4.405457 12.201773 2.419770 9.893025 29 C 9.055960 4.948761 10.991052 2.419813 8.649321 30 C 9.976871 5.208545 12.156851 2.794629 9.699898 31 C 11.201757 6.618673 13.431959 4.228408 10.773459 32 H 4.947217 4.215794 4.824630 5.691174 6.037782 33 H 3.195666 3.839072 6.118456 4.637747 3.873897 34 H 2.645965 4.605480 5.097895 6.031641 4.138473 35 H 6.406642 4.861293 5.736618 4.900055 6.528371 36 H 6.159564 5.777530 4.329356 6.398920 6.583051 37 H 7.008450 4.625873 5.935973 5.362748 7.594563 38 H 3.697148 5.684937 5.120545 5.623545 3.160192 39 H 4.698337 7.295133 3.367642 7.440010 4.282999 40 H 5.025314 8.494589 2.159903 9.968123 6.297053 41 H 5.777234 9.439751 2.140102 9.853654 5.528269 42 H 1.080585 6.936335 5.163048 8.177389 3.149564 43 H 7.617162 1.079287 9.813018 2.940812 8.493919 44 H 3.135119 8.509982 6.189965 8.513115 1.080679 45 H 9.031786 2.727615 11.339843 2.159958 9.481615 46 H 7.302265 4.030901 8.852338 2.142500 6.975179 47 H 10.748612 5.065560 13.191737 3.402125 10.819607 48 H 9.362525 5.889195 11.143582 3.402376 8.723513 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406361 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433779 32 H 6.806692 6.141412 8.073275 7.518860 8.387846 33 H 5.731801 4.917601 6.823788 6.153543 7.008325 34 H 7.067723 6.470509 8.280244 7.775342 8.595842 35 H 6.224269 4.701978 7.166592 5.886445 7.024686 36 H 7.680920 6.375569 8.741093 7.614173 8.715068 37 H 6.504473 5.571625 7.605635 6.821258 7.746800 38 H 6.955625 5.255113 7.803170 6.327439 7.532587 39 H 8.826257 7.037794 9.711301 8.112404 9.396686 40 H 11.132489 10.224383 12.368132 11.554368 12.564772 41 H 11.230631 9.507895 12.165844 10.588776 11.876847 42 H 9.167970 8.470844 10.274719 9.656034 10.499825 43 H 2.913650 4.308255 4.247042 5.307075 5.284606 44 H 9.651667 8.133005 10.353619 8.948705 10.033895 45 H 1.083760 3.397305 2.129363 3.867023 3.382589 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154964 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327264 3.265164 0.000000 34 H 9.959628 2.608900 1.777350 0.000000 35 H 8.271471 3.056879 4.254527 4.738788 0.000000 36 H 9.999295 2.498746 4.718845 4.533595 1.773682 37 H 9.061969 2.475385 4.855803 4.874969 1.772259 38 H 8.700243 4.038326 2.603662 3.470056 3.477681 39 H 10.548638 4.311492 4.531880 4.585638 3.549690 40 H 13.927013 4.477942 6.132911 4.635489 6.447294 41 H 13.026642 5.789064 6.596796 6.113126 5.568038 42 H 11.771207 4.910168 3.575968 2.545160 6.840901 43 H 6.623866 5.149575 4.681492 5.390048 5.915650 44 H 11.009815 6.969150 4.770589 5.190582 7.126343 45 H 4.580014 6.836084 5.939957 7.091114 6.682234 46 H 4.595033 5.574954 4.423325 5.960494 3.854277 47 H 2.673218 8.949860 7.714425 9.121560 8.182224 48 H 2.673265 8.047488 6.637753 8.294680 6.107527 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980925 4.814117 0.000000 39 H 3.163258 4.707227 2.416144 0.000000 40 H 4.955241 6.143327 6.051623 4.946092 0.000000 41 H 4.522485 6.287177 4.770830 2.497655 4.292754 42 H 6.428774 7.184703 4.526896 5.369506 4.672735 43 H 6.811776 5.584840 6.680564 8.355614 9.334182 44 H 7.266025 8.341989 3.683772 4.666418 7.111653 45 H 7.984688 6.706374 7.484912 9.329384 11.167918 46 H 5.552154 4.969987 4.337071 6.019837 9.470238 47 H 9.723116 8.513963 8.835250 10.768347 13.269635 48 H 7.863767 7.240259 6.406011 8.085230 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.244333 0.000000 43 H 10.484360 7.601770 0.000000 44 H 5.792654 4.165204 9.321249 0.000000 45 H 11.664994 9.218156 2.253681 10.135947 0.000000 46 H 8.490690 7.914012 4.778574 7.370040 4.288527 47 H 13.215804 11.090528 4.696743 11.287971 2.452414 48 H 10.533780 10.054151 6.327484 8.902216 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2993980850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1449 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3402 3186. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000691 -0.000002939 -0.000001979 2 9 0.000000418 -0.000002173 -0.000000354 3 9 -0.000000289 0.000001303 0.000000340 4 8 -0.000000292 0.000001431 0.000000638 5 7 0.000000172 -0.000000875 0.000002811 6 7 0.000000041 -0.000000251 -0.000001430 7 7 -0.000000322 0.000000331 0.000003773 8 7 -0.000000030 -0.000000899 0.000005188 9 7 -0.000000465 0.000002154 -0.000000587 10 6 -0.000000064 0.000000039 0.000000159 11 6 0.000000106 -0.000000338 -0.000001573 12 6 0.000000175 -0.000001243 0.000001347 13 6 -0.000000089 0.000000385 0.000000357 14 6 -0.000000125 0.000001059 -0.000002563 15 6 0.000000200 -0.000000988 -0.000001693 16 6 0.000000213 -0.000000657 -0.000000224 17 6 -0.000000337 0.000001865 0.000000604 18 6 0.000000437 -0.000001118 -0.000001474 19 6 0.000000026 -0.000000462 -0.000000076 20 6 -0.000000406 0.000002210 0.000000567 21 6 0.000000207 -0.000001694 0.000003737 22 6 0.000000520 -0.000002632 -0.000002040 23 6 -0.000000185 0.000000990 0.000000460 24 6 0.000000072 -0.000000457 -0.000001411 25 6 -0.000000144 0.000000300 0.000004906 26 6 0.000000204 -0.000001251 -0.000001735 27 6 -0.000000177 0.000001008 -0.000000774 28 6 0.000000182 -0.000000569 -0.000001502 29 6 -0.000000391 0.000001736 -0.000000777 30 6 -0.000000206 0.000000873 -0.000000891 31 6 -0.000000022 0.000001720 -0.000000949 32 1 0.000000287 -0.000001272 -0.000001865 33 1 0.000000216 -0.000001352 0.000001356 34 1 0.000000417 -0.000002281 0.000000980 35 1 -0.000000279 0.000001903 -0.000002313 36 1 -0.000000199 0.000001465 -0.000002607 37 1 0.000000022 0.000000639 -0.000003823 38 1 -0.000000353 0.000001474 0.000001693 39 1 -0.000000570 0.000002783 0.000000748 40 1 0.000000279 -0.000001363 -0.000000247 41 1 -0.000000648 0.000003336 0.000000865 42 1 0.000000423 -0.000002802 0.000003504 43 1 0.000000711 -0.000003564 -0.000002155 44 1 -0.000000436 0.000001198 0.000005864 45 1 0.000000536 -0.000002388 -0.000002132 46 1 -0.000000299 0.000001668 -0.000000664 47 1 0.000000293 -0.000001190 -0.000001772 48 1 -0.000000520 0.000002888 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000051 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.75877690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 -0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63015 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 -0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 0.00000 0.00000 -0.00000 -0.00000 1.87856 A3 2.10144 0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A5 2.27430 -0.00000 0.00000 -0.00000 -0.00000 2.27430 A6 1.95744 0.00000 0.00000 0.00000 0.00000 1.95744 A7 1.79613 0.00000 0.00000 0.00000 0.00000 1.79613 A8 1.79410 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A9 1.87240 0.00000 0.00000 -0.00000 -0.00000 1.87240 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92909 -0.00000 0.00000 0.00000 0.00000 1.92909 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A14 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 0.00000 0.00000 0.00000 0.00000 1.91779 A19 1.90010 -0.00000 0.00000 -0.00000 -0.00000 1.90010 A20 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A24 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 A25 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 -0.00000 0.00000 0.00000 0.00000 2.11202 A29 2.03056 -0.00000 0.00000 -0.00000 -0.00000 2.03056 A30 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A31 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A32 1.92013 0.00000 0.00000 0.00000 0.00000 1.92013 A33 1.89913 -0.00000 0.00000 -0.00000 -0.00000 1.89913 A34 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A35 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A36 1.98287 -0.00000 0.00000 -0.00000 -0.00000 1.98287 A37 2.11016 0.00000 0.00000 -0.00000 -0.00000 2.11015 A38 2.18981 0.00000 0.00000 0.00000 0.00000 2.18982 A39 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A40 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 A41 2.16121 0.00000 0.00000 0.00000 0.00000 2.16122 A42 2.13090 0.00000 0.00000 -0.00000 -0.00000 2.13090 A43 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 A44 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A45 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A46 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 A49 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A50 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A51 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A54 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A55 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A56 2.21133 -0.00000 0.00000 0.00000 0.00000 2.21133 A57 1.92334 0.00000 0.00000 0.00000 0.00000 1.92335 A58 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A59 2.24992 -0.00000 0.00000 0.00000 0.00000 2.24992 A60 2.06842 0.00000 0.00000 0.00000 0.00000 2.06843 A61 2.08335 -0.00000 0.00000 -0.00000 -0.00000 2.08335 A62 2.13141 -0.00000 0.00000 -0.00000 -0.00000 2.13141 A63 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 0.00000 0.00000 2.08649 A65 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A66 1.99941 -0.00000 0.00000 -0.00000 -0.00000 1.99941 A67 2.12561 0.00000 0.00000 0.00000 0.00000 2.12561 A68 2.15816 -0.00000 0.00000 -0.00000 -0.00000 2.15816 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10049 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A75 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 -0.00000 -0.00000 2.09920 A77 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A80 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D4 3.13169 -0.00000 0.00000 0.00001 0.00001 3.13169 D5 -2.81383 0.00000 0.00000 -0.00001 -0.00001 -2.81383 D6 -0.73247 -0.00000 0.00000 -0.00001 -0.00001 -0.73248 D7 1.38825 -0.00000 0.00000 -0.00001 -0.00001 1.38824 D8 3.11539 0.00000 0.00000 0.00000 0.00000 3.11539 D9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D10 -0.97966 0.00000 0.00000 0.00001 0.00001 -0.97965 D11 1.10998 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0.00000 3.13736 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.348362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742074 2.564959 2 9 0 -3.544094 -1.096328 1.742061 3 9 0 -7.012062 -1.095465 -1.396312 4 8 0 -0.865234 0.259276 -1.277705 5 7 0 -2.115877 2.041382 0.698019 6 7 0 1.541445 -1.027591 0.241452 7 7 0 -1.825216 2.732968 -0.428544 8 7 0 -3.466577 3.760633 0.715369 9 7 0 8.631472 0.989048 -1.646318 10 6 0 -1.554566 -0.222007 -0.147393 11 6 0 -0.891108 -1.573623 0.259084 12 6 0 -1.418869 0.803650 1.001180 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807393 -2.533713 -0.931450 15 6 0 0.474804 -1.398862 0.874056 16 6 0 -3.958746 -0.882456 0.470403 17 6 0 -3.520399 -0.262409 -1.771218 18 6 0 2.647328 -0.984032 1.066488 19 6 0 -5.295153 -1.103972 0.198060 20 6 0 -4.854916 -0.471505 -2.097408 21 6 0 -3.096832 2.668745 1.361340 22 6 0 2.403779 -1.338299 2.362191 23 6 0 -5.719127 -0.888647 -1.101631 24 6 0 3.943464 -0.568811 0.499212 25 6 0 -2.662904 3.751182 -0.373851 26 6 0 5.124084 -0.627875 1.248168 27 6 0 4.002230 -0.102819 -0.818209 28 6 0 6.330484 -0.227841 0.702095 29 6 0 5.204175 0.298853 -1.375159 30 6 0 6.375561 0.238882 -0.615461 31 6 0 7.623714 0.653807 -1.186141 32 1 0 -1.536246 -2.013695 1.023180 33 1 0 -0.361597 1.030404 1.145506 34 1 0 -1.833011 0.414636 1.929560 35 1 0 -0.149581 -2.126527 -1.698756 36 1 0 -1.795148 -2.698586 -1.365881 37 1 0 -0.410381 -3.497905 -0.606875 38 1 0 -1.056866 1.213270 -1.356940 39 1 0 -2.821395 0.056179 -2.533925 40 1 0 -5.975927 -1.431743 0.973046 41 1 0 -5.224419 -0.316785 -3.103699 42 1 0 -3.499204 2.303506 2.295343 43 1 0 3.089952 -1.379079 3.194276 44 1 0 -2.689085 4.508829 -1.144015 45 1 0 5.108142 -0.995796 2.267440 46 1 0 3.089275 -0.059044 -1.398367 47 1 0 7.239648 -0.277989 1.289812 48 1 0 5.240091 0.660232 -2.396367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623203 4.258278 6.295466 0.000000 5 N 5.099199 3.602090 6.180507 2.939982 0.000000 6 N 2.557090 5.302759 8.709154 3.123455 4.796150 7 N 5.967288 4.725417 6.518960 2.785999 1.353484 8 N 7.173804 4.964893 6.372704 4.795709 2.186438 9 N 9.345743 12.809150 15.783785 9.531835 11.050286 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076584 6.358856 2.392051 3.842003 12 C 3.690726 2.945403 6.374826 2.407523 1.452483 13 C 5.022094 2.367086 4.131424 2.420078 2.912644 14 C 3.907792 4.086964 6.386124 2.814965 5.029791 15 C 1.746878 4.122681 7.829418 3.029059 4.310209 16 C 5.222989 1.354544 3.585072 3.732190 3.463640 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229183 9.969033 4.402176 5.654823 19 C 6.521438 2.334567 2.343047 4.864207 4.500112 20 C 7.398970 4.104897 2.352476 4.138057 4.650952 21 C 5.973843 3.810612 6.091219 4.213090 1.340094 22 C 1.716314 5.985007 10.141172 5.146604 5.883791 23 C 7.483049 3.586151 1.342122 4.990892 4.980685 24 C 3.981810 7.608316 11.130765 5.192951 6.600625 25 C 7.102588 5.362082 6.591706 4.030133 2.090827 26 C 4.703768 8.694866 12.429721 6.560412 7.735931 27 C 4.972218 8.030507 11.074032 4.902495 6.657911 28 C 6.076778 9.967101 13.534387 7.478988 8.745880 29 C 6.288668 9.391262 12.295569 6.070321 7.804975 30 C 6.760816 10.283008 13.476597 7.271046 8.779451 31 C 8.190626 11.677212 14.741441 8.498605 10.016739 32 H 2.769236 2.321595 6.056538 3.303138 4.109179 33 H 3.306463 3.873907 7.430266 2.592342 2.073601 34 H 3.422978 2.290409 6.337539 3.353696 2.059856 35 H 4.374098 4.941989 6.946093 2.526163 5.194451 36 H 4.778499 3.909648 5.457758 3.101848 5.179754 37 H 3.805960 4.594043 7.069450 3.843607 5.940974 38 H 5.231913 4.596124 6.387188 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858011 40 H 6.916774 2.572488 2.607780 5.834775 5.199829 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871814 3.444852 6.125479 4.887059 2.129259 43 H 2.452043 6.797017 11.099757 6.190825 6.710552 44 H 8.040141 6.362252 7.082366 4.626338 3.132084 45 H 4.433535 8.668755 12.662241 7.058646 7.992120 46 H 4.901233 7.412141 10.154368 3.969135 5.991681 47 H 6.775763 10.824200 14.525659 8.518798 9.656891 48 H 7.110883 9.867827 12.417643 6.219901 8.098955 6 7 8 9 10 6 N 0.000000 7 N 5.091670 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670828 12.634161 0.000000 10 C 3.222646 2.980634 4.501285 10.366716 0.000000 11 C 2.493145 4.460058 5.941003 10.043772 1.559572 12 C 3.562876 2.435466 3.608121 10.394853 1.545835 13 C 4.666825 3.413787 4.407100 11.812877 1.534895 14 C 3.026738 5.387654 7.028660 10.100151 2.552841 15 C 1.294508 4.904985 6.494617 8.864854 2.558649 16 C 5.506866 4.293174 4.675522 12.903357 2.568646 17 C 5.500783 3.694415 4.729786 12.216780 2.550086 18 C 1.380420 6.004570 7.746932 6.860200 4.439606 19 C 6.837162 5.211065 5.222612 14.203286 3.858651 20 C 6.833223 4.715171 5.267845 13.572744 3.841500 21 C 6.035782 2.196546 1.321441 12.223768 3.607119 22 C 2.310344 6.499832 7.948094 7.763302 4.817947 23 C 7.385058 5.360194 5.476428 14.483166 4.324182 24 C 2.458987 6.711196 8.584842 5.385874 5.546774 25 C 6.394671 1.319648 1.353654 11.696644 4.131093 26 C 3.742800 7.899329 9.661383 4.826413 6.834960 27 C 2.834352 6.492508 8.547584 4.827817 5.598409 28 C 4.877160 8.749868 10.577831 3.505767 7.930680 29 C 4.217639 7.498889 9.567453 3.506603 6.889070 30 C 5.070201 8.573690 10.537624 2.591244 7.957288 31 C 6.469863 9.704595 11.673160 1.157465 9.278301 32 H 3.325008 4.972103 6.096210 10.932757 2.140262 33 H 2.945204 2.741995 4.156930 9.416543 2.159467 34 H 4.039391 3.306868 3.916438 11.073493 2.190109 35 H 2.798506 5.294892 7.175591 9.317535 2.829824 36 H 4.063077 5.511922 6.989047 11.063077 2.770566 37 H 3.260634 6.391975 7.985927 10.147329 3.500255 38 H 3.785173 1.939527 4.073110 9.695251 1.941837 39 H 5.283147 3.548267 4.969622 11.525027 2.716206 40 H 7.563692 6.044640 5.772695 15.036535 4.718821 41 H 7.581042 5.292639 5.856673 13.993387 4.713444 42 H 6.381443 3.225869 2.149558 12.822550 4.015818 43 H 3.352698 7.361564 8.691932 7.729672 5.837560 44 H 7.104143 2.100440 2.149790 11.865756 4.966005 45 H 4.102068 8.321266 9.927655 5.627696 7.128944 46 H 2.454154 5.734816 7.876357 5.645876 4.812147 47 H 5.842130 9.705173 11.457037 3.487609 8.911054 48 H 4.846321 7.621492 9.751997 3.488862 7.211352 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076670 0.000000 15 C 1.508127 2.907442 3.876692 2.488327 0.000000 16 C 3.151630 3.094455 1.391813 3.823986 4.481738 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442301 5.911485 4.281164 2.220130 19 C 4.429437 4.394269 2.446961 4.843547 5.816901 20 C 4.741255 4.799343 2.435528 4.689841 6.172156 21 C 4.906921 2.534532 3.630154 6.128947 5.435021 22 C 3.915956 4.588348 6.198473 4.752758 2.437039 23 C 5.062658 5.077194 2.789307 5.182696 6.521383 24 C 4.943723 5.557899 7.046801 5.336504 3.586237 25 C 5.647425 3.482280 4.228031 6.576758 6.158363 26 C 6.168894 6.702276 8.340924 6.600407 4.727598 27 C 5.221932 5.789661 7.053491 5.390226 4.121435 28 C 7.359265 7.823420 9.441743 7.676901 5.974099 29 C 6.582506 7.054539 8.321400 6.660274 5.505284 30 C 7.540191 7.980328 9.436517 7.705970 6.302365 31 C 8.919210 9.304576 10.739044 9.017135 7.717823 32 H 1.092570 2.819875 2.630468 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762399 1.088455 2.830494 4.234387 3.119114 35 H 2.165342 4.181708 3.547710 1.089622 2.745673 36 H 2.173325 4.243845 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717111 38 H 3.225799 2.420654 2.734204 3.779307 3.761196 39 H 3.766054 3.875920 2.128357 3.651256 4.959476 40 H 5.136658 5.075879 3.422148 5.617400 6.451574 41 H 5.627214 5.708556 3.420823 5.398477 7.033816 42 H 5.097121 2.872668 3.943437 6.407553 5.614297 43 H 4.949952 5.468404 7.200696 5.791726 3.496113 44 H 6.495970 4.465832 5.024070 7.292692 6.998830 45 H 6.352824 6.887909 8.610010 6.898669 4.855080 46 H 4.569961 5.179327 6.204815 4.639614 3.714092 47 H 8.297605 8.730588 10.426653 8.647379 6.869667 48 H 7.045078 7.477008 8.566715 6.994236 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761342 4.310915 6.813597 4.518764 4.991490 22 C 6.653448 7.303321 1.365162 8.000745 8.563178 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807560 1.474510 9.259003 9.174062 25 C 4.884933 4.335533 7.259159 5.552327 5.060302 26 C 9.119623 9.163916 2.508820 10.482838 10.526053 27 C 8.102190 7.584434 2.482817 9.406191 8.956635 28 C 10.312636 10.156691 3.777598 11.669494 11.532987 29 C 9.421290 8.751575 3.760971 10.708820 10.114367 30 C 10.451526 9.975826 4.268981 11.775850 11.350086 31 C 11.800747 11.197010 5.702743 13.111176 12.562363 32 H 2.730159 3.848704 4.308640 3.954466 4.809365 33 H 4.129682 4.489619 3.621854 5.458314 5.741267 34 H 2.886232 4.123278 4.772275 4.158208 5.112106 35 H 4.556611 3.852609 4.095677 5.578570 5.003819 36 H 3.369188 3.012598 5.347121 4.151956 3.854505 37 H 4.537840 4.636415 4.297591 5.499075 5.579846 38 H 4.018975 2.901423 4.941882 5.074516 4.220421 39 H 3.346728 1.082510 6.629626 3.863828 2.145741 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833551 2.163827 8.933089 3.395037 1.083093 42 H 3.700262 4.808460 7.077984 4.385765 5.369814 43 H 7.572995 8.342650 2.208949 8.908590 9.588876 44 H 5.769258 4.883562 7.970894 6.332163 5.513938 45 H 9.243951 9.555121 2.738253 10.607666 10.889872 46 H 7.337909 6.623305 2.669538 8.598784 7.985547 47 H 11.244591 11.186991 4.651642 12.609338 12.561417 48 H 9.757913 8.831097 4.627893 10.992490 10.162646 21 22 23 24 25 21 C 0.000000 22 C 6.878578 0.000000 23 C 5.059416 8.842050 0.000000 24 C 7.796846 2.536422 9.799523 0.000000 25 C 2.090657 7.685051 5.603407 7.941578 0.000000 26 C 8.857989 3.024204 11.097963 1.399388 9.079882 27 C 7.926455 3.767811 9.757183 1.398642 7.711989 28 C 9.884286 4.405457 12.201771 2.419770 9.892993 29 C 9.056022 4.948764 10.991064 2.419813 8.649400 30 C 9.976884 5.208548 12.156857 2.794630 9.699921 31 C 11.201774 6.618676 13.431966 4.228410 10.773488 32 H 4.947224 4.215793 4.824629 5.691174 6.037785 33 H 3.195662 3.839060 6.118456 4.637751 3.873898 34 H 2.645964 4.605469 5.097897 6.031644 4.138473 35 H 6.406646 4.861301 5.736614 4.900058 6.528371 36 H 6.159574 5.777533 4.329356 6.398920 6.583056 37 H 7.008457 4.625878 5.935975 5.362741 7.594565 38 H 3.697150 5.684937 5.120539 5.623558 3.160193 39 H 4.698346 7.295133 3.367642 7.440017 4.282999 40 H 5.025332 8.494582 2.159903 9.968123 6.297060 41 H 5.777247 9.439748 2.140102 9.853657 5.528271 42 H 1.080585 6.936312 5.163073 8.177384 3.149565 43 H 7.617141 1.079287 9.813012 2.940814 8.493906 44 H 3.135118 8.509973 6.189967 8.513127 1.080679 45 H 9.031693 2.727611 11.339835 2.159959 9.481527 46 H 7.302379 4.030905 8.852358 2.142500 6.975315 47 H 10.748543 5.065559 13.191730 3.402125 10.819544 48 H 9.362627 5.889200 11.143600 3.402376 8.723639 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141407 8.073278 7.518855 8.387845 33 H 5.731764 4.917657 6.823763 6.153595 7.008339 34 H 7.067694 6.470551 8.280224 7.775382 8.595853 35 H 6.224297 4.701945 7.166613 5.886415 7.024683 36 H 7.680942 6.375542 8.741110 7.614147 8.715064 37 H 6.504503 5.571571 7.605655 6.821207 7.746784 38 H 6.955612 5.255166 7.803164 6.327489 7.532609 39 H 8.826256 7.037813 9.711302 8.112423 9.396696 40 H 11.132481 10.224394 12.368126 11.554380 12.564776 41 H 11.230630 9.507907 12.165844 10.588788 11.876853 42 H 9.167915 8.470899 10.274675 9.656088 10.499831 43 H 2.913647 4.308262 4.247042 5.307083 5.284612 44 H 9.651626 8.133089 10.353588 8.948792 10.033924 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327280 3.265165 0.000000 34 H 9.959641 2.608905 1.777350 0.000000 35 H 8.271466 3.056879 4.254526 4.738790 0.000000 36 H 9.999290 2.498744 4.718845 4.533599 1.773681 37 H 9.061951 2.475385 4.855801 4.874973 1.772258 38 H 8.700267 4.038326 2.603665 3.470058 3.477679 39 H 10.548648 4.311494 4.531879 4.585639 3.549690 40 H 13.927018 4.477940 6.132912 4.635492 6.447290 41 H 13.026650 5.789063 6.596794 6.113127 5.568035 42 H 11.771217 4.910176 3.575961 2.545157 6.840906 43 H 6.623872 5.149573 4.681480 5.390036 5.915658 44 H 11.009850 6.969152 4.770592 5.190582 7.126343 45 H 4.580013 6.836095 5.939888 7.091057 6.682284 46 H 4.595033 5.574944 4.423427 5.960568 3.854207 47 H 2.673218 8.949865 7.714379 9.121522 8.182258 48 H 2.673265 8.047480 6.637831 8.294742 6.107475 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980924 4.814116 0.000000 39 H 3.163264 4.707231 2.416136 0.000000 40 H 4.955238 6.143327 6.051619 4.946092 0.000000 41 H 4.522487 6.287179 4.770821 2.497653 4.292754 42 H 6.428786 7.184711 4.526898 5.369518 4.672763 43 H 6.811778 5.584845 6.680564 8.355613 9.334173 44 H 7.266029 8.341990 3.683773 4.666417 7.111658 45 H 7.984730 6.706439 7.484880 9.329379 11.167904 46 H 5.552101 4.969891 4.337163 6.019866 9.470258 47 H 9.723144 8.514002 8.835230 10.768343 13.269623 48 H 7.863723 7.240181 6.406085 8.085256 11.896569 41 42 43 44 45 41 H 0.000000 42 H 6.244353 0.000000 43 H 10.484355 7.601743 0.000000 44 H 5.792653 4.165204 9.321239 0.000000 45 H 11.664990 9.218057 2.253668 10.135860 0.000000 46 H 8.490707 7.914114 4.778583 7.370184 4.288527 47 H 13.215802 11.090454 4.696740 11.287909 2.452412 48 H 10.533796 10.054242 6.327494 8.902355 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746823 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2988438846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3541 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 597. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000002910 -0.000002313 2 9 0.000000408 -0.000002094 -0.000000489 3 9 -0.000000159 0.000001315 0.000000425 4 8 -0.000000261 0.000001345 0.000000442 5 7 -0.000000164 -0.000001079 0.000003151 6 7 0.000000400 -0.000000180 -0.000001417 7 7 0.000000233 0.000000462 0.000003195 8 7 0.000000234 -0.000001216 0.000005015 9 7 -0.000000402 0.000002193 -0.000000677 10 6 0.000000090 0.000000213 0.000000202 11 6 0.000000107 -0.000000408 -0.000001367 12 6 0.000000159 -0.000001102 0.000001253 13 6 -0.000000168 0.000000463 -0.000000098 14 6 -0.000000048 0.000000836 -0.000002836 15 6 0.000000189 -0.000001076 -0.000001208 16 6 -0.000000149 -0.000000868 0.000000333 17 6 -0.000000425 0.000001896 0.000000519 18 6 -0.000000190 -0.000001236 -0.000001820 19 6 0.000000398 -0.000000417 0.000000210 20 6 -0.000000541 0.000002147 0.000000725 21 6 0.000000157 -0.000001642 0.000003974 22 6 0.000000726 -0.000002613 -0.000001710 23 6 -0.000000295 0.000001094 -0.000000077 24 6 0.000000284 -0.000000408 -0.000001364 25 6 -0.000000623 0.000000452 0.000005290 26 6 0.000000499 -0.000001246 -0.000001680 27 6 -0.000000200 0.000001177 -0.000001179 28 6 0.000000055 -0.000000706 -0.000001259 29 6 -0.000000334 0.000001721 -0.000000568 30 6 -0.000000174 0.000000986 -0.000001264 31 6 -0.000000318 0.000001595 -0.000000667 32 1 0.000000350 -0.000001201 -0.000001875 33 1 0.000000211 -0.000001324 0.000001372 34 1 0.000000355 -0.000002373 0.000000952 35 1 -0.000000304 0.000001962 -0.000002260 36 1 -0.000000158 0.000001497 -0.000002574 37 1 -0.000000060 0.000000698 -0.000003771 38 1 -0.000000277 0.000001554 0.000001762 39 1 -0.000000474 0.000002741 0.000000853 40 1 0.000000219 -0.000001376 -0.000000261 41 1 -0.000000700 0.000003320 0.000000854 42 1 0.000000376 -0.000002717 0.000003467 43 1 0.000000795 -0.000003555 -0.000002183 44 1 -0.000000347 0.000001121 0.000005781 45 1 0.000000512 -0.000002440 -0.000002171 46 1 -0.000000260 0.000001690 -0.000000579 47 1 0.000000328 -0.000001230 -0.000001790 48 1 -0.000000554 0.000002940 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005781 RMS 0.000001597 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 0.000000075 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.68D-11 DEPred=-3.35D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.16698444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454461D-03 Quartic linear search produced a step of -0.33232. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 -0.00000 -0.00000 -0.00000 2.49716 R14 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 -0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 -0.00000 -0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 -0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 -0.00000 0.00000 2.03956 R40 2.64446 0.00000 -0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 -0.00000 0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.989258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748008 -1.742077 2.564961 2 9 0 -3.544094 -1.096319 1.742065 3 9 0 -7.012063 -1.095464 -1.396306 4 8 0 -0.865233 0.259269 -1.277707 5 7 0 -2.115874 2.041383 0.698012 6 7 0 1.541444 -1.027591 0.241455 7 7 0 -1.825211 2.732966 -0.428552 8 7 0 -3.466576 3.760632 0.715353 9 7 0 8.631467 0.989061 -1.646315 10 6 0 -1.554565 -0.222009 -0.147393 11 6 0 -0.891108 -1.573624 0.259088 12 6 0 -1.418867 0.803651 1.001176 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807394 -2.533719 -0.931443 15 6 0 0.474804 -1.398863 0.874060 16 6 0 -3.958746 -0.882452 0.470406 17 6 0 -3.520399 -0.262415 -1.771217 18 6 0 2.647328 -0.984034 1.066489 19 6 0 -5.295153 -1.103967 0.198065 20 6 0 -4.854917 -0.471510 -2.097407 21 6 0 -3.096832 2.668746 1.361328 22 6 0 2.403781 -1.338303 2.362192 23 6 0 -5.719127 -0.888646 -1.101627 24 6 0 3.943463 -0.568810 0.499213 25 6 0 -2.662899 3.751179 -0.373864 26 6 0 5.124088 -0.627902 1.248159 27 6 0 4.002223 -0.102790 -0.818198 28 6 0 6.330488 -0.227865 0.702087 29 6 0 5.204167 0.298886 -1.375147 30 6 0 6.375559 0.238889 -0.615458 31 6 0 7.623711 0.653817 -1.186138 32 1 0 -1.536247 -2.013693 1.023186 33 1 0 -0.361595 1.030405 1.145502 34 1 0 -1.833010 0.414640 1.929557 35 1 0 -0.149580 -2.126536 -1.698749 36 1 0 -1.795148 -2.698589 -1.365875 37 1 0 -0.410385 -3.497910 -0.606864 38 1 0 -1.056861 1.213264 -1.356944 39 1 0 -2.821394 0.056169 -2.533925 40 1 0 -5.975928 -1.431733 0.973052 41 1 0 -5.224420 -0.316793 -3.103697 42 1 0 -3.499207 2.303510 2.295331 43 1 0 3.089955 -1.379083 3.194276 44 1 0 -2.689079 4.508824 -1.144031 45 1 0 5.108150 -0.995849 2.267422 46 1 0 3.089265 -0.058994 -1.398348 47 1 0 7.239655 -0.278034 1.289796 48 1 0 5.240079 0.660288 -2.396347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417726 0.000000 3 F 8.736615 4.677198 0.000000 4 O 4.623206 4.258279 6.295466 0.000000 5 N 5.099205 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709153 3.123453 4.796146 7 N 5.967293 4.725416 6.518962 2.786000 1.353484 8 N 7.173811 4.964888 6.372695 4.795707 2.186438 9 N 9.345742 12.809146 15.783783 9.531830 11.050276 10 C 3.869020 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690732 2.945402 6.374826 2.407524 1.452483 13 C 5.022096 2.367086 4.131424 2.420078 2.912643 14 C 3.907789 4.086966 6.386125 2.814965 5.029791 15 C 1.746878 4.122682 7.829418 3.029060 4.310209 16 C 5.222992 1.354544 3.585071 3.732191 3.463638 17 C 6.261880 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402175 5.654823 19 C 6.521440 2.334567 2.343047 4.864207 4.500110 20 C 7.398972 4.104898 2.352476 4.138058 4.650952 21 C 5.973850 3.810606 6.091212 4.213089 1.340094 22 C 1.716314 5.985009 10.141173 5.146607 5.883796 23 C 7.483051 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608315 11.130765 5.192950 6.600621 25 C 7.102594 5.362079 6.591704 4.030132 2.090827 26 C 4.703768 8.694869 12.429722 6.560415 7.735942 27 C 4.972218 8.030501 11.074029 4.902486 6.657889 28 C 6.076777 9.967102 13.534388 7.478990 8.745887 29 C 6.288668 9.391256 12.295566 6.070312 7.804953 30 C 6.760815 10.283006 13.476596 7.271042 8.779443 31 C 8.190625 11.677209 14.741439 8.498601 10.016730 32 H 2.769236 2.321597 6.056537 3.303139 4.109178 33 H 3.306470 3.873906 7.430265 2.592343 2.073600 34 H 3.422984 2.290406 6.337537 3.353696 2.059856 35 H 4.374094 4.941991 6.946097 2.526164 5.194451 36 H 4.778497 3.909652 5.457760 3.101845 5.179752 37 H 3.805956 4.594044 7.069450 3.843607 5.940973 38 H 5.231915 4.596124 6.387191 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333645 3.858011 40 H 6.916776 2.572489 2.607779 5.834775 5.199827 41 H 8.356735 5.187732 2.591753 4.761155 5.447664 42 H 5.871823 3.444844 6.125468 4.887058 2.129260 43 H 2.452043 6.797020 11.099759 6.190827 6.710557 44 H 8.040146 6.362250 7.082364 4.626337 3.132084 45 H 4.433534 8.668761 12.662243 7.058652 7.992143 46 H 4.901232 7.412131 10.154364 3.969118 5.991643 47 H 6.775763 10.824204 14.525661 8.518802 9.656906 48 H 7.110882 9.867818 12.417639 6.219889 8.098922 6 7 8 9 10 6 N 0.000000 7 N 5.091666 0.000000 8 N 6.944920 2.249154 0.000000 9 N 7.609139 10.670814 12.634149 0.000000 10 C 3.222644 2.980634 4.501283 10.366712 0.000000 11 C 2.493145 4.460058 5.941001 10.043772 1.559572 12 C 3.562873 2.435466 3.608121 10.394845 1.545835 13 C 4.666824 3.413788 4.407096 11.812874 1.534895 14 C 3.026739 5.387654 7.028658 10.100155 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506866 4.293174 4.675516 12.903354 2.568647 17 C 5.500782 3.694418 4.729781 12.216777 2.550087 18 C 1.380420 6.004568 7.746933 6.860199 4.439605 19 C 6.837161 5.211066 5.222605 14.203283 3.858652 20 C 6.833223 4.715174 5.267839 13.572741 3.841501 21 C 6.035779 2.196546 1.321441 12.223758 3.607117 22 C 2.310345 6.499835 7.948100 7.763300 4.817949 23 C 7.385057 5.360195 5.476421 14.483164 4.324182 24 C 2.458987 6.711190 8.584839 5.385873 5.546773 25 C 6.394667 1.319648 1.353654 11.696630 4.131092 26 C 3.742799 7.899339 9.661398 4.826413 6.834963 27 C 2.834353 6.492482 8.547559 4.827817 5.598400 28 C 4.877160 8.749873 10.577842 3.505768 7.930681 29 C 4.217640 7.498863 9.567427 3.506602 6.889062 30 C 5.070201 8.573679 10.537615 2.591244 7.957284 31 C 6.469863 9.704582 11.673149 1.157465 9.278298 32 H 3.325008 4.972103 6.096208 10.932757 2.140262 33 H 2.945200 2.741994 4.156930 9.416534 2.159467 34 H 4.039388 3.306868 3.916438 11.073486 2.190109 35 H 2.798506 5.294893 7.175590 9.317536 2.829825 36 H 4.063077 5.511921 6.989043 11.063079 2.770565 37 H 3.260638 6.391975 7.985924 10.147338 3.500255 38 H 3.785168 1.939527 4.073109 9.695241 1.941837 39 H 5.283145 3.548270 4.969619 11.525024 2.716206 40 H 7.563692 6.044640 5.772687 15.036533 4.718822 41 H 7.581042 5.292642 5.856667 13.993385 4.713444 42 H 6.381442 3.225870 2.149558 12.822543 4.015816 43 H 3.352698 7.361568 8.691940 7.729669 5.837562 44 H 7.104138 2.100440 2.149791 11.865740 4.966004 45 H 4.102066 8.321287 9.927686 5.627697 7.128950 46 H 2.454157 5.734773 7.876314 5.645876 4.812132 47 H 5.842129 9.705186 11.457059 3.487609 8.911059 48 H 4.846323 7.621452 9.751956 3.488861 7.211341 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076671 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823988 4.481738 17 C 3.571356 3.638557 1.393810 3.636542 4.924495 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429437 4.394268 2.446961 4.843548 5.816901 20 C 4.741256 4.799342 2.435528 4.689842 6.172157 21 C 4.906919 2.534532 3.630150 6.128945 5.435022 22 C 3.915956 4.588352 6.198475 4.752757 2.437039 23 C 5.062659 5.077193 2.789307 5.182697 6.521384 24 C 4.943722 5.557896 7.046800 5.336505 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168893 6.702284 8.340926 6.600400 4.727597 27 C 5.221934 5.789644 7.053485 5.390237 4.121436 28 C 7.359264 7.823425 9.441744 7.676896 5.974098 29 C 6.582507 7.054522 8.321394 6.660285 5.505285 30 C 7.540191 7.980322 9.436515 7.705972 6.302365 31 C 8.919210 9.304569 10.739041 9.017138 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234386 3.119114 35 H 2.165341 4.181708 3.547712 1.089622 2.745671 36 H 2.173325 4.243844 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779308 3.761195 39 H 3.766053 3.875920 2.128356 3.651255 4.959476 40 H 5.136659 5.075878 3.422148 5.617403 6.451575 41 H 5.627215 5.708556 3.420823 5.398478 7.033817 42 H 5.097120 2.872669 3.943432 6.407551 5.614298 43 H 4.949953 5.468409 7.200698 5.791724 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998829 45 H 6.352820 6.887926 8.610015 6.898655 4.855077 46 H 4.569964 5.179298 6.204805 4.639635 3.714094 47 H 8.297604 8.730599 10.426656 8.647371 6.869666 48 H 7.045081 7.476984 8.566707 6.994252 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761335 4.310911 6.813597 4.518757 4.991484 22 C 6.653450 7.303322 1.365162 8.000747 8.563180 23 C 2.360142 2.382210 8.643344 1.383949 1.382910 24 C 7.908483 7.807559 1.474510 9.259002 9.174061 25 C 4.884930 4.335532 7.259158 5.552324 5.060300 26 C 9.119625 9.163917 2.508820 10.482840 10.526054 27 C 8.102185 7.584430 2.482817 9.406187 8.956632 28 C 10.312637 10.156692 3.777598 11.669495 11.532988 29 C 9.421285 8.751571 3.760971 10.708815 10.114363 30 C 10.451524 9.975824 4.268980 11.775848 11.350085 31 C 11.800744 11.197008 5.702743 13.111173 12.562361 32 H 2.730159 3.848704 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621854 5.458313 5.741267 34 H 2.886230 4.123278 4.772274 4.158205 5.112105 35 H 4.556613 3.852612 4.095674 5.578573 5.003822 36 H 3.369190 3.012597 5.347120 4.151959 3.854505 37 H 4.537841 4.636414 4.297592 5.499076 5.579846 38 H 4.018976 2.901426 4.941878 5.074518 4.220424 39 H 3.346728 1.082510 6.629625 3.863828 2.145742 40 H 2.150206 3.863669 8.635375 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700253 4.808454 7.077986 4.385755 5.369807 43 H 7.572997 8.342652 2.208949 8.908592 9.588878 44 H 5.769256 4.883562 7.970892 6.332161 5.513937 45 H 9.243956 9.555124 2.738252 10.607669 10.889874 46 H 7.337900 6.623297 2.669538 8.598777 7.985542 47 H 11.244595 11.186994 4.651642 12.609341 12.561419 48 H 9.757905 8.831090 4.627893 10.992484 10.162641 21 22 23 24 25 21 C 0.000000 22 C 6.878584 0.000000 23 C 5.059409 8.842051 0.000000 24 C 7.796844 2.536422 9.799523 0.000000 25 C 2.090657 7.685056 5.603404 7.941574 0.000000 26 C 8.858004 3.024204 11.097964 1.399388 9.079895 27 C 7.926432 3.767810 9.757180 1.398642 7.711962 28 C 9.884296 4.405457 12.201772 2.419770 9.893001 29 C 9.055999 4.948763 10.991061 2.419813 8.649372 30 C 9.976877 5.208547 12.156855 2.794630 9.699911 31 C 11.201766 6.618675 13.431964 4.228409 10.773476 32 H 4.947221 4.215793 4.824629 5.691174 6.037784 33 H 3.195664 3.839065 6.118456 4.637748 3.873898 34 H 2.645964 4.605472 5.097896 6.031642 4.138473 35 H 6.406645 4.861297 5.736618 4.900056 6.528371 36 H 6.159571 5.777532 4.329357 6.398920 6.583053 37 H 7.008454 4.625876 5.935974 5.362745 7.594564 38 H 3.697149 5.684937 5.120541 5.623553 3.160192 39 H 4.698343 7.295133 3.367642 7.440015 4.282999 40 H 5.025324 8.494584 2.159903 9.968123 6.297056 41 H 5.777242 9.439750 2.140102 9.853657 5.528270 42 H 1.080585 6.936320 5.163064 8.177384 3.149565 43 H 7.617149 1.079287 9.813014 2.940814 8.493912 44 H 3.135119 8.509977 6.189966 8.513121 1.080679 45 H 9.031721 2.727612 11.339838 2.159959 9.481554 46 H 7.302341 4.030904 8.852352 2.142500 6.975269 47 H 10.748563 5.065559 13.191732 3.402125 10.819562 48 H 9.362591 5.889198 11.143595 3.402376 8.723595 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387845 33 H 5.731774 4.917637 6.823769 6.153576 7.008332 34 H 7.067702 6.470536 8.280229 7.775367 8.595847 35 H 6.224287 4.701956 7.166606 5.886425 7.024684 36 H 7.680935 6.375550 8.741104 7.614156 8.715065 37 H 6.504495 5.571590 7.605650 6.821226 7.746791 38 H 6.955615 5.255147 7.803165 6.327471 7.532600 39 H 8.826257 7.037808 9.711302 8.112417 9.396693 40 H 11.132483 10.224390 12.368128 11.554376 12.564774 41 H 11.230631 9.507904 12.165845 10.588786 11.876852 42 H 9.167931 8.470879 10.274687 9.656068 10.499826 43 H 2.913647 4.308260 4.247042 5.307080 5.284610 44 H 9.651637 8.133060 10.353596 8.948761 10.033912 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327272 3.265165 0.000000 34 H 9.959635 2.608903 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738789 0.000000 36 H 9.999292 2.498745 4.718844 4.533597 1.773681 37 H 9.061959 2.475385 4.855802 4.874971 1.772259 38 H 8.700257 4.038326 2.603664 3.470057 3.477679 39 H 10.548646 4.311492 4.531879 4.585638 3.549691 40 H 13.927016 4.477940 6.132911 4.635490 6.447294 41 H 13.026649 5.789063 6.596795 6.113126 5.568038 42 H 11.771211 4.910173 3.575963 2.545159 6.840905 43 H 6.623870 5.149573 4.681485 5.390040 5.915654 44 H 11.009835 6.969151 4.770591 5.190582 7.126343 45 H 4.580014 6.836091 5.939909 7.091074 6.682267 46 H 4.595033 5.574947 4.423392 5.960543 3.854229 47 H 2.673218 8.949864 7.714392 9.121532 8.182247 48 H 2.673265 8.047483 6.637803 8.294720 6.107492 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814116 0.000000 39 H 3.163260 4.707229 2.416140 0.000000 40 H 4.955242 6.143328 6.051621 4.946092 0.000000 41 H 4.522486 6.287178 4.770825 2.497654 4.292754 42 H 6.428782 7.184708 4.526897 5.369514 4.672752 43 H 6.811777 5.584843 6.680565 8.355614 9.334175 44 H 7.266026 8.341989 3.683773 4.666417 7.111655 45 H 7.984717 6.706420 7.484889 9.329381 11.167908 46 H 5.552117 4.969924 4.337132 6.019858 9.470252 47 H 9.723135 8.513991 8.835235 10.768345 13.269626 48 H 7.863737 7.240208 6.406059 8.085248 11.896563 41 42 43 44 45 41 H 0.000000 42 H 6.244346 0.000000 43 H 10.484358 7.601753 0.000000 44 H 5.792653 4.165204 9.321244 0.000000 45 H 11.664992 9.218087 2.253672 10.135887 0.000000 46 H 8.490703 7.914079 4.778580 7.370136 4.288527 47 H 13.215804 11.090475 4.696740 11.287927 2.452413 48 H 10.533792 10.054210 6.327491 8.902307 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990781031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3403 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2280 79. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000621 -0.000002950 -0.000002147 2 9 0.000000421 -0.000002149 -0.000000368 3 9 -0.000000226 0.000001312 0.000000380 4 8 -0.000000282 0.000001388 0.000000564 5 7 -0.000000055 -0.000000895 0.000003008 6 7 0.000000152 -0.000000285 -0.000001473 7 7 -0.000000064 0.000000428 0.000003424 8 7 0.000000083 -0.000001088 0.000005194 9 7 -0.000000284 0.000002212 -0.000000698 10 6 -0.000000006 0.000000101 0.000000161 11 6 0.000000107 -0.000000370 -0.000001489 12 6 0.000000194 -0.000001230 0.000001293 13 6 -0.000000109 0.000000424 0.000000146 14 6 -0.000000089 0.000000959 -0.000002689 15 6 0.000000192 -0.000000979 -0.000001458 16 6 0.000000065 -0.000000732 -0.000000037 17 6 -0.000000375 0.000001881 0.000000580 18 6 0.000000154 -0.000001149 -0.000001614 19 6 0.000000160 -0.000000451 0.000000045 20 6 -0.000000456 0.000002186 0.000000635 21 6 0.000000146 -0.000001662 0.000003886 22 6 0.000000589 -0.000002619 -0.000001830 23 6 -0.000000239 0.000001027 0.000000235 24 6 0.000000194 -0.000000430 -0.000001375 25 6 -0.000000289 0.000000318 0.000005036 26 6 0.000000398 -0.000001227 -0.000001692 27 6 -0.000000163 0.000001094 -0.000001027 28 6 0.000000132 -0.000000523 -0.000001598 29 6 -0.000000130 0.000001696 -0.000000578 30 6 -0.000000034 0.000000976 -0.000001154 31 6 -0.000000664 0.000001505 -0.000000581 32 1 0.000000325 -0.000001244 -0.000001867 33 1 0.000000216 -0.000001331 0.000001362 34 1 0.000000390 -0.000002315 0.000000967 35 1 -0.000000298 0.000001925 -0.000002277 36 1 -0.000000173 0.000001480 -0.000002587 37 1 -0.000000016 0.000000666 -0.000003801 38 1 -0.000000320 0.000001521 0.000001722 39 1 -0.000000533 0.000002770 0.000000800 40 1 0.000000254 -0.000001374 -0.000000255 41 1 -0.000000674 0.000003332 0.000000860 42 1 0.000000417 -0.000002747 0.000003456 43 1 0.000000759 -0.000003557 -0.000002165 44 1 -0.000000397 0.000001171 0.000005822 45 1 0.000000506 -0.000002377 -0.000002125 46 1 -0.000000303 0.000001634 -0.000000643 47 1 0.000000265 -0.000001176 -0.000001759 48 1 -0.000000560 0.000002853 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000075 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.86D-11 DEPred=-9.99D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.22573121D-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: 0.27601 0.72399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 0.00000 3.30112 R2 3.24336 0.00000 -0.00000 0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 -0.00000 0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 0.00000 2.53624 R5 2.66204 0.00000 -0.00000 0.00000 -0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 -0.00000 0.00000 -0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 0.00000 2.60862 R12 2.49377 0.00000 -0.00000 0.00000 -0.00000 2.49377 R13 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3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D99 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13585 D102 0.01305 -0.00000 -0.00000 0.00000 -0.00000 0.01305 D103 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D104 -3.12922 -0.00000 -0.00000 -0.00000 -0.00000 -3.12922 D105 3.13694 0.00000 0.00000 -0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D110 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00173 0.00000 -0.00000 0.00000 -0.00000 0.00173 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.063500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742077 2.564958 2 9 0 -3.544093 -1.096323 1.742063 3 9 0 -7.012064 -1.095461 -1.396306 4 8 0 -0.865234 0.259272 -1.277708 5 7 0 -2.115875 2.041382 0.698016 6 7 0 1.541444 -1.027592 0.241453 7 7 0 -1.825214 2.732966 -0.428548 8 7 0 -3.466575 3.760631 0.715363 9 7 0 8.631470 0.989056 -1.646314 10 6 0 -1.554565 -0.222009 -0.147394 11 6 0 -0.891108 -1.573624 0.259084 12 6 0 -1.418867 0.803650 1.001177 13 6 0 -3.034124 -0.459186 -0.479892 14 6 0 -0.807393 -2.533716 -0.931449 15 6 0 0.474804 -1.398864 0.874057 16 6 0 -3.958746 -0.882453 0.470405 17 6 0 -3.520400 -0.262411 -1.771217 18 6 0 2.647328 -0.984034 1.066488 19 6 0 -5.295153 -1.103968 0.198064 20 6 0 -4.854918 -0.471506 -2.097406 21 6 0 -3.096831 2.668745 1.361335 22 6 0 2.403779 -1.338303 2.362191 23 6 0 -5.719128 -0.888644 -1.101627 24 6 0 3.943464 -0.568811 0.499212 25 6 0 -2.662902 3.751180 -0.373856 26 6 0 5.124085 -0.627882 1.248166 27 6 0 4.002228 -0.102810 -0.818206 28 6 0 6.330485 -0.227847 0.702094 29 6 0 5.204173 0.298863 -1.375155 30 6 0 6.375560 0.238886 -0.615459 31 6 0 7.623713 0.653813 -1.186138 32 1 0 -1.536247 -2.013695 1.023181 33 1 0 -0.361595 1.030404 1.145502 34 1 0 -1.833009 0.414637 1.929558 35 1 0 -0.149579 -2.126531 -1.698755 36 1 0 -1.795148 -2.698586 -1.365882 37 1 0 -0.410384 -3.497908 -0.606873 38 1 0 -1.056863 1.213267 -1.356943 39 1 0 -2.821396 0.056174 -2.533925 40 1 0 -5.975927 -1.431736 0.973051 41 1 0 -5.224422 -0.316787 -3.103697 42 1 0 -3.499203 2.303507 2.295338 43 1 0 3.089953 -1.379084 3.194275 44 1 0 -2.689083 4.508826 -1.144021 45 1 0 5.108143 -0.995811 2.267436 46 1 0 3.089273 -0.059030 -1.398362 47 1 0 7.239649 -0.278000 1.289809 48 1 0 5.240088 0.660250 -2.396361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417723 0.000000 3 F 8.736614 4.677198 0.000000 4 O 4.623205 4.258279 6.295466 0.000000 5 N 5.099201 3.602087 6.180505 2.939983 0.000000 6 N 2.557090 5.302758 8.709154 3.123454 4.796147 7 N 5.967290 4.725416 6.518959 2.786000 1.353484 8 N 7.173807 4.964889 6.372697 4.795708 2.186438 9 N 9.345742 12.809147 15.783785 9.531833 11.050280 10 C 3.869018 2.879704 5.666303 1.408693 2.480468 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690729 2.945402 6.374825 2.407524 1.452483 13 C 5.022095 2.367086 4.131424 2.420078 2.912643 14 C 3.907790 4.086966 6.386126 2.814964 5.029791 15 C 1.746878 4.122681 7.829418 3.029060 4.310208 16 C 5.222989 1.354544 3.585072 3.732191 3.463638 17 C 6.261879 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229181 9.969033 4.402176 5.654822 19 C 6.521438 2.334567 2.343047 4.864207 4.500110 20 C 7.398970 4.104898 2.352476 4.138058 4.650951 21 C 5.973845 3.810608 6.091214 4.213090 1.340094 22 C 1.716314 5.985006 10.141172 5.146606 5.883793 23 C 7.483049 3.586151 1.342122 4.990892 4.980683 24 C 3.981810 7.608315 11.130766 5.192951 6.600622 25 C 7.102591 5.362079 6.591703 4.030133 2.090827 26 C 4.703768 8.694865 12.429721 6.560413 7.735932 27 C 4.972218 8.030505 11.074032 4.902493 6.657903 28 C 6.076777 9.967099 13.534388 7.478989 8.745879 29 C 6.288668 9.391259 12.295570 6.070318 7.804966 30 C 6.760816 10.283006 13.476598 7.271045 8.779446 31 C 8.190626 11.677209 14.741441 8.498604 10.016733 32 H 2.769236 2.321596 6.056537 3.303138 4.109178 33 H 3.306466 3.873906 7.430265 2.592343 2.073601 34 H 3.422979 2.290406 6.337537 3.353696 2.059856 35 H 4.374096 4.941991 6.946098 2.526163 5.194451 36 H 4.778498 3.909652 5.457761 3.101845 5.179753 37 H 3.805959 4.594044 7.069451 3.843607 5.940973 38 H 5.231914 4.596124 6.387190 0.976271 2.455633 39 H 6.478653 4.487161 4.492454 2.333645 3.858011 40 H 6.916774 2.572489 2.607779 5.834775 5.199827 41 H 8.356734 5.187732 2.591753 4.761155 5.447664 42 H 5.871817 3.444847 6.125472 4.887059 2.129260 43 H 2.452043 6.797016 11.099757 6.190827 6.710553 44 H 8.040143 6.362249 7.082362 4.626338 3.132084 45 H 4.433534 8.668755 12.662241 7.058648 7.992124 46 H 4.901233 7.412138 10.154368 3.969131 5.991668 47 H 6.775762 10.824199 14.525660 8.518799 9.656893 48 H 7.110883 9.867823 12.417643 6.219898 8.098943 6 7 8 9 10 6 N 0.000000 7 N 5.091668 0.000000 8 N 6.944921 2.249154 0.000000 9 N 7.609139 10.670820 12.634154 0.000000 10 C 3.222645 2.980634 4.501283 10.366714 0.000000 11 C 2.493145 4.460057 5.941002 10.043772 1.559572 12 C 3.562874 2.435466 3.608121 10.394848 1.545835 13 C 4.666824 3.413787 4.407097 11.812876 1.534895 14 C 3.026739 5.387654 7.028659 10.100153 2.552841 15 C 1.294509 4.904985 6.494616 8.864854 2.558650 16 C 5.506866 4.293173 4.675518 12.903355 2.568647 17 C 5.500783 3.694416 4.729783 12.216780 2.550087 18 C 1.380420 6.004569 7.746931 6.860199 4.439606 19 C 6.837162 5.211064 5.222606 14.203285 3.858651 20 C 6.833224 4.715171 5.267841 13.572744 3.841500 21 C 6.035779 2.196546 1.321441 12.223761 3.607118 22 C 2.310345 6.499833 7.948096 7.763301 4.817948 23 C 7.385058 5.360193 5.476423 14.483166 4.324182 24 C 2.458987 6.711193 8.584839 5.385873 5.546773 25 C 6.394668 1.319648 1.353654 11.696636 4.131092 26 C 3.742800 7.899330 9.661385 4.826412 6.834961 27 C 2.834352 6.492499 8.547575 4.827817 5.598406 28 C 4.877160 8.749867 10.577831 3.505767 7.930679 29 C 4.217640 7.498880 9.567443 3.506602 6.889067 30 C 5.070201 8.573684 10.537618 2.591244 7.957286 31 C 6.469863 9.704588 11.673153 1.157465 9.278299 32 H 3.325008 4.972103 6.096208 10.932757 2.140261 33 H 2.945201 2.741994 4.156930 9.416536 2.159467 34 H 4.039388 3.306868 3.916438 11.073488 2.190109 35 H 2.798506 5.294893 7.175591 9.317535 2.829825 36 H 4.063077 5.511920 6.989044 11.063078 2.770565 37 H 3.260637 6.391975 7.985925 10.147335 3.500255 38 H 3.785171 1.939527 4.073110 9.695246 1.941837 39 H 5.283147 3.548268 4.969621 11.525027 2.716206 40 H 7.563692 6.044638 5.772688 15.036534 4.718822 41 H 7.581043 5.292639 5.856669 13.993388 4.713444 42 H 6.381441 3.225869 2.149558 12.822544 4.015817 43 H 3.352698 7.361566 8.691935 7.729670 5.837561 44 H 7.104141 2.100440 2.149791 11.865748 4.966004 45 H 4.102068 8.321271 9.927662 5.627696 7.128945 46 H 2.454155 5.734802 7.876343 5.645876 4.812142 47 H 5.842130 9.705174 11.457040 3.487609 8.911055 48 H 4.846322 7.621478 9.751983 3.488861 7.211348 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525980 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823988 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924495 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429437 4.394268 2.446961 4.843549 5.816901 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906920 2.534532 3.630152 6.128946 5.435021 22 C 3.915956 4.588349 6.198474 4.752758 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521383 24 C 4.943723 5.557896 7.046800 5.336505 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168894 6.702276 8.340924 6.600406 4.727598 27 C 5.221933 5.789654 7.053489 5.390230 4.121435 28 C 7.359264 7.823419 9.441743 7.676900 5.974098 29 C 6.582506 7.054532 8.321398 6.660278 5.505285 30 C 7.540191 7.980324 9.436517 7.705971 6.302365 31 C 8.919210 9.304571 10.739043 9.017137 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830493 4.234387 3.119113 35 H 2.165342 4.181708 3.547713 1.089622 2.745672 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761195 39 H 3.766053 3.875920 2.128357 3.651255 4.959476 40 H 5.136659 5.075878 3.422148 5.617403 6.451574 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097120 2.872669 3.943435 6.407552 5.614296 43 H 4.949953 5.468405 7.200696 5.791725 3.496113 44 H 6.495969 4.465832 5.024069 7.292691 6.998830 45 H 6.352823 6.887912 8.610011 6.898666 4.855079 46 H 4.569962 5.179317 6.204813 4.639621 3.714093 47 H 8.297605 8.730589 10.426653 8.647378 6.869667 48 H 7.045079 7.476999 8.566713 6.994241 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827458 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158223 2.421363 0.000000 21 C 3.761337 4.310913 6.813595 4.518759 4.991486 22 C 6.653448 7.303322 1.365162 8.000745 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807560 1.474510 9.259002 9.174062 25 C 4.884930 4.335532 7.259158 5.552323 5.060299 26 C 9.119623 9.163917 2.508820 10.482838 10.526054 27 C 8.102189 7.584434 2.482817 9.406190 8.956636 28 C 10.312635 10.156692 3.777598 11.669494 11.532988 29 C 9.421288 8.751575 3.760971 10.708819 10.114367 30 C 10.451525 9.975826 4.268980 11.775849 11.350087 31 C 11.800745 11.197010 5.702743 13.111175 12.562364 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886230 4.123278 4.772272 4.158206 5.112106 35 H 4.556614 3.852613 4.095675 5.578574 5.003823 36 H 3.369191 3.012597 5.347121 4.151960 3.854506 37 H 4.537841 4.636414 4.297592 5.499076 5.579846 38 H 4.018976 2.901425 4.941880 5.074517 4.220423 39 H 3.346728 1.082510 6.629626 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933090 3.395037 1.083093 42 H 3.700257 4.808457 7.077983 4.385759 5.369810 43 H 7.572995 8.342651 2.208949 8.908589 9.588877 44 H 5.769255 4.883561 7.970893 6.332160 5.513936 45 H 9.243951 9.555122 2.738252 10.607666 10.889873 46 H 7.337907 6.623304 2.669538 8.598783 7.985547 47 H 11.244591 11.186992 4.651642 12.609338 12.561419 48 H 9.757910 8.831096 4.627893 10.992489 10.162647 21 22 23 24 25 21 C 0.000000 22 C 6.878579 0.000000 23 C 5.059411 8.842050 0.000000 24 C 7.796843 2.536422 9.799524 0.000000 25 C 2.090657 7.685053 5.603404 7.941576 0.000000 26 C 8.857991 3.024204 11.097963 1.399388 9.079884 27 C 7.926446 3.767811 9.757183 1.398642 7.711980 28 C 9.884286 4.405457 12.201772 2.419770 9.892993 29 C 9.056013 4.948764 10.991064 2.419813 8.649390 30 C 9.976879 5.208547 12.156857 2.794630 9.699916 31 C 11.201768 6.618676 13.431966 4.228409 10.773482 32 H 4.947222 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839062 6.118456 4.637748 3.873898 34 H 2.645964 4.605469 5.097896 6.031641 4.138473 35 H 6.406646 4.861298 5.736619 4.900056 6.528371 36 H 6.159572 5.777533 4.329359 6.398920 6.583053 37 H 7.008455 4.625878 5.935975 5.362744 7.594564 38 H 3.697150 5.684937 5.120540 5.623556 3.160193 39 H 4.698345 7.295133 3.367642 7.440017 4.282999 40 H 5.025326 8.494582 2.159903 9.968123 6.297056 41 H 5.777244 9.439749 2.140102 9.853659 5.528269 42 H 1.080585 6.936314 5.163068 8.177382 3.149565 43 H 7.617143 1.079287 9.813012 2.940814 8.493909 44 H 3.135119 8.509975 6.189964 8.513124 1.080679 45 H 9.031699 2.727611 11.339836 2.159959 9.481534 46 H 7.302366 4.030905 8.852357 2.142500 6.975301 47 H 10.748546 5.065559 13.191731 3.402125 10.819547 48 H 9.362614 5.889199 11.143600 3.402376 8.723624 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806696 6.141407 8.073278 7.518856 8.387845 33 H 5.731765 4.917649 6.823762 6.153587 7.008333 34 H 7.067693 6.470544 8.280222 7.775375 8.595848 35 H 6.224293 4.701948 7.166611 5.886418 7.024683 36 H 7.680940 6.375544 8.741108 7.614150 8.715064 37 H 6.504503 5.571579 7.605656 6.821215 7.746789 38 H 6.955612 5.255159 7.803163 6.327482 7.532604 39 H 8.826257 7.037813 9.711303 8.112422 9.396696 40 H 11.132481 10.224393 12.368126 11.554379 12.564775 41 H 11.230631 9.507908 12.165846 10.588790 11.876855 42 H 9.167917 8.470891 10.274675 9.656080 10.499826 43 H 2.913646 4.308262 4.247041 5.307082 5.284611 44 H 9.651628 8.133080 10.353589 8.948781 10.033918 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327274 3.265166 0.000000 34 H 9.959636 2.608904 1.777350 0.000000 35 H 8.271467 3.056879 4.254525 4.738789 0.000000 36 H 9.999291 2.498745 4.718844 4.533598 1.773681 37 H 9.061956 2.475385 4.855801 4.874971 1.772259 38 H 8.700262 4.038326 2.603664 3.470057 3.477679 39 H 10.548649 4.311492 4.531879 4.585639 3.549692 40 H 13.927017 4.477940 6.132911 4.635490 6.447295 41 H 13.026652 5.789063 6.596795 6.113126 5.568039 42 H 11.771212 4.910174 3.575962 2.545158 6.840906 43 H 6.623871 5.149573 4.681482 5.390036 5.915656 44 H 11.009843 6.969151 4.770591 5.190582 7.126343 45 H 4.580013 6.836094 5.939892 7.091059 6.682278 46 H 4.595033 5.574945 4.423414 5.960559 3.854213 47 H 2.673218 8.949865 7.714380 9.121521 8.182254 48 H 2.673265 8.047481 6.637820 8.294733 6.107480 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980922 4.814116 0.000000 39 H 3.163260 4.707229 2.416139 0.000000 40 H 4.955243 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428785 7.184709 4.526898 5.369517 4.672756 43 H 6.811778 5.584845 6.680564 8.355613 9.334173 44 H 7.266026 8.341989 3.683773 4.666417 7.111654 45 H 7.984727 6.706436 7.484881 9.329380 11.167904 46 H 5.552105 4.969903 4.337153 6.019865 9.470257 47 H 9.723142 8.514002 8.835230 10.768345 13.269623 48 H 7.863727 7.240192 6.406076 8.085255 11.896568 41 42 43 44 45 41 H 0.000000 42 H 6.244349 0.000000 43 H 10.484357 7.601746 0.000000 44 H 5.792651 4.165204 9.321241 0.000000 45 H 11.664992 9.218063 2.253669 10.135867 0.000000 46 H 8.490708 7.914102 4.778583 7.370169 4.288527 47 H 13.215804 11.090457 4.696739 11.287912 2.452412 48 H 10.533797 10.054230 6.327493 8.902339 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746825 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2990376521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3405 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2259 2124. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000570 -0.000002964 -0.000002191 2 9 0.000000408 -0.000002126 -0.000000437 3 9 -0.000000196 0.000001315 0.000000396 4 8 -0.000000278 0.000001396 0.000000527 5 7 -0.000000014 -0.000000993 0.000003020 6 7 0.000000192 -0.000000293 -0.000001406 7 7 0.000000004 0.000000395 0.000003448 8 7 0.000000103 -0.000001075 0.000005090 9 7 -0.000000391 0.000002187 -0.000000663 10 6 0.000000069 0.000000152 0.000000180 11 6 0.000000150 -0.000000405 -0.000001432 12 6 0.000000165 -0.000001146 0.000001295 13 6 -0.000000115 0.000000432 0.000000100 14 6 -0.000000078 0.000000934 -0.000002714 15 6 0.000000214 -0.000000957 -0.000001435 16 6 0.000000004 -0.000000791 0.000000158 17 6 -0.000000432 0.000001886 0.000000491 18 6 0.000000078 -0.000001151 -0.000001709 19 6 0.000000212 -0.000000437 0.000000076 20 6 -0.000000471 0.000002171 0.000000665 21 6 0.000000179 -0.000001649 0.000003842 22 6 0.000000641 -0.000002607 -0.000001824 23 6 -0.000000263 0.000001048 0.000000131 24 6 0.000000193 -0.000000425 -0.000001388 25 6 -0.000000418 0.000000381 0.000005139 26 6 0.000000392 -0.000001270 -0.000001693 27 6 -0.000000195 0.000001124 -0.000001014 28 6 0.000000121 -0.000000641 -0.000001407 29 6 -0.000000331 0.000001738 -0.000000627 30 6 -0.000000135 0.000000954 -0.000001139 31 6 -0.000000302 0.000001618 -0.000000719 32 1 0.000000315 -0.000001238 -0.000001871 33 1 0.000000200 -0.000001340 0.000001356 34 1 0.000000384 -0.000002328 0.000000959 35 1 -0.000000297 0.000001933 -0.000002274 36 1 -0.000000183 0.000001481 -0.000002590 37 1 -0.000000027 0.000000672 -0.000003795 38 1 -0.000000308 0.000001516 0.000001724 39 1 -0.000000512 0.000002758 0.000000812 40 1 0.000000245 -0.000001370 -0.000000252 41 1 -0.000000673 0.000003322 0.000000869 42 1 0.000000394 -0.000002756 0.000003486 43 1 0.000000777 -0.000003560 -0.000002154 44 1 -0.000000384 0.000001157 0.000005814 45 1 0.000000518 -0.000002431 -0.000002157 46 1 -0.000000282 0.000001685 -0.000000608 47 1 0.000000307 -0.000001225 -0.000001782 48 1 -0.000000550 0.000002922 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005814 RMS 0.000001591 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 0.000000035 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.96D-11 DEPred=-2.06D-11 R= 9.48D-01 Trust test= 9.48D-01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-9.79220474D-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= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 0.00000 0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 0.00000 0.00000 1.97267 A17 1.85475 0.00000 0.00000 -0.00000 -0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 -0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18981 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16121 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 -0.00000 -0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 -0.00000 0.00000 -0.00000 -0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13169 0.00000 0.00000 -0.00000 -0.00000 3.13169 D5 -2.81383 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38825 0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 0.00000 -0.00000 -0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00000 -0.00000 -0.97965 D11 1.10999 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-0.00000 -0.00287 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? 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=-3.267926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748009 -1.742080 2.564962 2 9 0 -3.544095 -1.096316 1.742066 3 9 0 -7.012064 -1.095461 -1.396306 4 8 0 -0.865233 0.259267 -1.277708 5 7 0 -2.115873 2.041383 0.698011 6 7 0 1.541443 -1.027592 0.241456 7 7 0 -1.825207 2.732966 -0.428553 8 7 0 -3.466575 3.760631 0.715348 9 7 0 8.631465 0.989067 -1.646315 10 6 0 -1.554564 -0.222010 -0.147393 11 6 0 -0.891108 -1.573625 0.259090 12 6 0 -1.418867 0.803651 1.001175 13 6 0 -3.034124 -0.459187 -0.479891 14 6 0 -0.807395 -2.533721 -0.931441 15 6 0 0.474804 -1.398864 0.874061 16 6 0 -3.958746 -0.882450 0.470407 17 6 0 -3.520399 -0.262416 -1.771218 18 6 0 2.647328 -0.984035 1.066489 19 6 0 -5.295154 -1.103964 0.198065 20 6 0 -4.854917 -0.471510 -2.097407 21 6 0 -3.096832 2.668746 1.361325 22 6 0 2.403782 -1.338305 2.362192 23 6 0 -5.719128 -0.888644 -1.101627 24 6 0 3.943463 -0.568811 0.499213 25 6 0 -2.662897 3.751178 -0.373867 26 6 0 5.124089 -0.627907 1.248157 27 6 0 4.002221 -0.102784 -0.818196 28 6 0 6.330488 -0.227869 0.702085 29 6 0 5.204165 0.298893 -1.375145 30 6 0 6.375557 0.238892 -0.615458 31 6 0 7.623709 0.653821 -1.186138 32 1 0 -1.536248 -2.013692 1.023188 33 1 0 -0.361594 1.030405 1.145501 34 1 0 -1.833010 0.414640 1.929556 35 1 0 -0.149579 -2.126539 -1.698747 36 1 0 -1.795149 -2.698590 -1.365874 37 1 0 -0.410388 -3.497913 -0.606861 38 1 0 -1.056858 1.213263 -1.356944 39 1 0 -2.821393 0.056166 -2.533925 40 1 0 -5.975929 -1.431730 0.973052 41 1 0 -5.224420 -0.316794 -3.103698 42 1 0 -3.499209 2.303510 2.295327 43 1 0 3.089956 -1.379085 3.194275 44 1 0 -2.689075 4.508823 -1.144034 45 1 0 5.108151 -0.995859 2.267418 46 1 0 3.089262 -0.058985 -1.398345 47 1 0 7.239657 -0.278041 1.289792 48 1 0 5.240076 0.660300 -2.396344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417728 0.000000 3 F 8.736617 4.677198 0.000000 4 O 4.623207 4.258279 6.295466 0.000000 5 N 5.099207 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302759 8.709153 3.123452 4.796146 7 N 5.967294 4.725416 6.518963 2.786001 1.353484 8 N 7.173814 4.964886 6.372692 4.795707 2.186438 9 N 9.345742 12.809145 15.783781 9.531828 11.050272 10 C 3.869021 2.879704 5.666304 1.408693 2.480468 11 C 2.834101 3.076586 6.358857 2.392051 3.842002 12 C 3.690734 2.945401 6.374825 2.407524 1.452483 13 C 5.022098 2.367086 4.131424 2.420078 2.912643 14 C 3.907788 4.086967 6.386126 2.814965 5.029791 15 C 1.746878 4.122683 7.829419 3.029060 4.310209 16 C 5.222994 1.354544 3.585071 3.732191 3.463637 17 C 6.261881 3.610971 3.609189 2.750566 3.657495 18 C 2.535244 6.229183 9.969033 4.402175 5.654822 19 C 6.521442 2.334567 2.343047 4.864207 4.500109 20 C 7.398973 4.104898 2.352476 4.138058 4.650952 21 C 5.973854 3.810603 6.091208 4.213089 1.340094 22 C 1.716314 5.985010 10.141175 5.146607 5.883797 23 C 7.483052 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608316 11.130764 5.192948 6.600620 25 C 7.102596 5.362078 6.591703 4.030132 2.090827 26 C 4.703768 8.694870 12.429722 6.560415 7.735943 27 C 4.972218 8.030500 11.074028 4.902483 6.657883 28 C 6.076777 9.967103 13.534387 7.478989 8.745887 29 C 6.288668 9.391255 12.295565 6.070309 7.804947 30 C 6.760815 10.283005 13.476595 7.271040 8.779440 31 C 8.190625 11.677208 14.741438 8.498599 10.016726 32 H 2.769236 2.321598 6.056538 3.303139 4.109177 33 H 3.306472 3.873905 7.430265 2.592344 2.073600 34 H 3.422986 2.290405 6.337536 3.353696 2.059856 35 H 4.374092 4.941992 6.946098 2.526164 5.194452 36 H 4.778497 3.909653 5.457760 3.101844 5.179752 37 H 3.805954 4.594044 7.069449 3.843608 5.940973 38 H 5.231915 4.596125 6.387193 0.976271 2.455633 39 H 6.478654 4.487161 4.492454 2.333644 3.858012 40 H 6.916779 2.572489 2.607778 5.834776 5.199826 41 H 8.356736 5.187733 2.591753 4.761155 5.447664 42 H 5.871827 3.444841 6.125463 4.887058 2.129260 43 H 2.452044 6.797022 11.099760 6.190828 6.710558 44 H 8.040148 6.362249 7.082364 4.626337 3.132084 45 H 4.433534 8.668763 12.662243 7.058653 7.992146 46 H 4.901232 7.412129 10.154362 3.969114 5.991635 47 H 6.775762 10.824205 14.525661 8.518802 9.656908 48 H 7.110882 9.867816 12.417636 6.219885 8.098914 6 7 8 9 10 6 N 0.000000 7 N 5.091664 0.000000 8 N 6.944919 2.249154 0.000000 9 N 7.609139 10.670807 12.634144 0.000000 10 C 3.222643 2.980634 4.501282 10.366709 0.000000 11 C 2.493145 4.460058 5.941000 10.043772 1.559572 12 C 3.562873 2.435465 3.608121 10.394842 1.545835 13 C 4.666823 3.413789 4.407094 11.812872 1.534895 14 C 3.026739 5.387655 7.028657 10.100156 2.552841 15 C 1.294509 4.904985 6.494617 8.864854 2.558650 16 C 5.506866 4.293175 4.675514 12.903352 2.568647 17 C 5.500781 3.694419 4.729780 12.216775 2.550087 18 C 1.380419 6.004567 7.746933 6.860199 4.439605 19 C 6.837161 5.211066 5.222602 14.203282 3.858652 20 C 6.833222 4.715175 5.267837 13.572739 3.841501 21 C 6.035779 2.196546 1.321441 12.223754 3.607117 22 C 2.310345 6.499835 7.948102 7.763300 4.817949 23 C 7.385057 5.360196 5.476418 14.483162 4.324182 24 C 2.458987 6.711187 8.584838 5.385873 5.546772 25 C 6.394665 1.319648 1.353654 11.696623 4.131092 26 C 3.742799 7.899338 9.661400 4.826413 6.834963 27 C 2.834354 6.492474 8.547552 4.827817 5.598398 28 C 4.877159 8.749871 10.577842 3.505768 7.930681 29 C 4.217640 7.498855 9.567420 3.506602 6.889059 30 C 5.070201 8.573674 10.537612 2.591244 7.957283 31 C 6.469863 9.704576 11.673145 1.157465 9.278296 32 H 3.325008 4.972103 6.096207 10.932757 2.140262 33 H 2.945200 2.741993 4.156931 9.416531 2.159467 34 H 4.039387 3.306868 3.916439 11.073484 2.190108 35 H 2.798505 5.294895 7.175590 9.317536 2.829825 36 H 4.063077 5.511921 6.989041 11.063080 2.770564 37 H 3.260640 6.391976 7.985923 10.147342 3.500255 38 H 3.785166 1.939528 4.073109 9.695236 1.941837 39 H 5.283144 3.548272 4.969618 11.525021 2.716205 40 H 7.563692 6.044640 5.772683 15.036532 4.718822 41 H 7.581041 5.292644 5.856665 13.993383 4.713444 42 H 6.381442 3.225870 2.149558 12.822541 4.015816 43 H 3.352698 7.361568 8.691942 7.729668 5.837563 44 H 7.104137 2.100440 2.149791 11.865732 4.966003 45 H 4.102065 8.321289 9.927691 5.627697 7.128951 46 H 2.454157 5.734762 7.876304 5.645876 4.812129 47 H 5.842129 9.705186 11.457061 3.487609 8.911059 48 H 4.846323 7.621441 9.751946 3.488861 7.211337 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907442 3.876693 2.488327 0.000000 16 C 3.151631 3.094453 1.391813 3.823989 4.481739 17 C 3.571356 3.638557 1.393810 3.636542 4.924496 18 C 3.676961 4.442300 5.911485 4.281163 2.220129 19 C 4.429438 4.394267 2.446961 4.843549 5.816902 20 C 4.741256 4.799342 2.435528 4.689843 6.172157 21 C 4.906919 2.534533 3.630148 6.128944 5.435022 22 C 3.915957 4.588353 6.198476 4.752756 2.437039 23 C 5.062659 5.077193 2.789307 5.182698 6.521384 24 C 4.943722 5.557895 7.046799 5.336505 3.586237 25 C 5.647424 3.482279 4.228029 6.576757 6.158362 26 C 6.168892 6.702285 8.340926 6.600399 4.727597 27 C 5.221934 5.789640 7.053483 5.390240 4.121436 28 C 7.359263 7.823425 9.441744 7.676896 5.974098 29 C 6.582507 7.054518 8.321392 6.660287 5.505285 30 C 7.540191 7.980320 9.436514 7.705973 6.302365 31 C 8.919210 9.304567 10.739039 9.017139 7.717822 32 H 1.092570 2.819874 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464564 4.149147 2.583523 34 H 2.762396 1.088455 2.830492 4.234386 3.119114 35 H 2.165341 4.181708 3.547713 1.089622 2.745670 36 H 2.173325 4.243843 2.708311 1.091592 3.443731 37 H 2.164219 4.701730 4.016710 1.092077 2.717112 38 H 3.225799 2.420653 2.734208 3.779308 3.761194 39 H 3.766052 3.875919 2.128356 3.651254 4.959475 40 H 5.136660 5.075878 3.422148 5.617404 6.451576 41 H 5.627215 5.708556 3.420823 5.398479 7.033817 42 H 5.097119 2.872669 3.943429 6.407550 5.614298 43 H 4.949953 5.468410 7.200699 5.791724 3.496113 44 H 6.495969 4.465831 5.024069 7.292691 6.998829 45 H 6.352819 6.887929 8.610016 6.898652 4.855077 46 H 4.569964 5.179292 6.204802 4.639639 3.714094 47 H 8.297603 8.730600 10.426656 8.647370 6.869666 48 H 7.045081 7.476978 8.566704 6.994255 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827457 0.000000 19 C 1.381747 2.781373 7.990717 0.000000 20 C 2.750575 1.389625 8.158223 2.421363 0.000000 21 C 3.761333 4.310910 6.813598 4.518753 4.991482 22 C 6.653451 7.303323 1.365162 8.000748 8.563180 23 C 2.360142 2.382209 8.643344 1.383949 1.382910 24 C 7.908484 7.807558 1.474510 9.259002 9.174061 25 C 4.884929 4.335532 7.259157 5.552323 5.060300 26 C 9.119626 9.163917 2.508820 10.482840 10.526054 27 C 8.102184 7.584428 2.482817 9.406186 8.956630 28 C 10.312637 10.156692 3.777598 11.669495 11.532987 29 C 9.421283 8.751569 3.760971 10.708814 10.114361 30 C 10.451523 9.975822 4.268980 11.775847 11.350083 31 C 11.800743 11.197006 5.702742 13.111172 12.562359 32 H 2.730160 3.848704 4.308639 3.954467 4.809366 33 H 4.129682 4.489619 3.621854 5.458313 5.741267 34 H 2.886229 4.123277 4.772274 4.158204 5.112105 35 H 4.556615 3.852614 4.095673 5.578574 5.003824 36 H 3.369191 3.012596 5.347120 4.151960 3.854504 37 H 4.537840 4.636414 4.297593 5.499075 5.579845 38 H 4.018977 2.901428 4.941876 5.074519 4.220426 39 H 3.346728 1.082510 6.629624 3.863828 2.145742 40 H 2.150206 3.863669 8.635376 1.082354 3.406818 41 H 3.833552 2.163827 8.933089 3.395037 1.083093 42 H 3.700249 4.808452 7.077988 4.385750 5.369803 43 H 7.572999 8.342653 2.208949 8.908593 9.588879 44 H 5.769256 4.883563 7.970891 6.332161 5.513938 45 H 9.243957 9.555124 2.738252 10.607670 10.889874 46 H 7.337898 6.623295 2.669538 8.598775 7.985539 47 H 11.244595 11.186993 4.651642 12.609341 12.561419 48 H 9.757903 8.831087 4.627893 10.992481 10.162639 21 22 23 24 25 21 C 0.000000 22 C 6.878586 0.000000 23 C 5.059406 8.842052 0.000000 24 C 7.796844 2.536422 9.799522 0.000000 25 C 2.090657 7.685056 5.603404 7.941572 0.000000 26 C 8.858006 3.024204 11.097964 1.399388 9.079895 27 C 7.926427 3.767810 9.757178 1.398642 7.711955 28 C 9.884298 4.405457 12.201772 2.419770 9.893000 29 C 9.055994 4.948763 10.991059 2.419813 8.649364 30 C 9.976875 5.208546 12.156854 2.794630 9.699906 31 C 11.201763 6.618675 13.431963 4.228409 10.773470 32 H 4.947220 4.215793 4.824630 5.691174 6.037784 33 H 3.195664 3.839066 6.118456 4.637747 3.873897 34 H 2.645965 4.605474 5.097895 6.031641 4.138473 35 H 6.406645 4.861295 5.736620 4.900055 6.528372 36 H 6.159569 5.777532 4.329358 6.398920 6.583052 37 H 7.008453 4.625876 5.935974 5.362747 7.594564 38 H 3.697149 5.684936 5.120543 5.623550 3.160193 39 H 4.698341 7.295133 3.367642 7.440013 4.283000 40 H 5.025321 8.494586 2.159903 9.968124 6.297055 41 H 5.777240 9.439751 2.140102 9.853657 5.528271 42 H 1.080585 6.936324 5.163059 8.177385 3.149564 43 H 7.617151 1.079287 9.813015 2.940813 8.493913 44 H 3.135119 8.509977 6.189966 8.513118 1.080679 45 H 9.031727 2.727612 11.339838 2.159959 9.481558 46 H 7.302332 4.030903 8.852350 2.142500 6.975259 47 H 10.748566 5.065559 13.191733 3.402125 10.819563 48 H 9.362583 5.889198 11.143593 3.402376 8.723584 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806695 6.141409 8.073277 7.518857 8.387846 33 H 5.731776 4.917633 6.823770 6.153572 7.008329 34 H 7.067703 6.470533 8.280229 7.775363 8.595845 35 H 6.224284 4.701957 7.166604 5.886427 7.024684 36 H 7.680934 6.375552 8.741104 7.614157 8.715065 37 H 6.504495 5.571596 7.605652 6.821232 7.746795 38 H 6.955614 5.255141 7.803162 6.327465 7.532596 39 H 8.826255 7.037805 9.711300 8.112414 9.396691 40 H 11.132484 10.224390 12.368128 11.554375 12.564774 41 H 11.230630 9.507903 12.165845 10.588784 11.876851 42 H 9.167935 8.470876 10.274689 9.656064 10.499825 43 H 2.913647 4.308260 4.247041 5.307080 5.284609 44 H 9.651637 8.133052 10.353594 8.948752 10.033906 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144707 3.867211 1.083746 3.402642 2.154963 48 H 3.867211 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792934 0.000000 33 H 8.327270 3.265164 0.000000 34 H 9.959633 2.608902 1.777350 0.000000 35 H 8.271468 3.056879 4.254526 4.738788 0.000000 36 H 9.999292 2.498746 4.718844 4.533596 1.773681 37 H 9.061963 2.475384 4.855802 4.874970 1.772259 38 H 8.700252 4.038326 2.603663 3.470057 3.477680 39 H 10.548643 4.311492 4.531879 4.585638 3.549692 40 H 13.927016 4.477942 6.132911 4.635489 6.447295 41 H 13.026647 5.789064 6.596795 6.113126 5.568040 42 H 11.771209 4.910172 3.575965 2.545160 6.840905 43 H 6.623869 5.149574 4.681486 5.390042 5.915652 44 H 11.009828 6.969151 4.770590 5.190582 7.126344 45 H 4.580013 6.836091 5.939912 7.091077 6.682263 46 H 4.595033 5.574948 4.423385 5.960537 3.854233 47 H 2.673218 8.949864 7.714393 9.121534 8.182244 48 H 2.673265 8.047484 6.637797 8.294715 6.107495 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980923 4.814117 0.000000 39 H 3.163258 4.707228 2.416142 0.000000 40 H 4.955243 6.143328 6.051622 4.946092 0.000000 41 H 4.522486 6.287178 4.770827 2.497654 4.292754 42 H 6.428780 7.184707 4.526897 5.369512 4.672747 43 H 6.811777 5.584843 6.680564 8.355613 9.334178 44 H 7.266025 8.341989 3.683773 4.666418 7.111654 45 H 7.984714 6.706417 7.484889 9.329380 11.167909 46 H 5.552120 4.969932 4.337123 6.019854 9.470250 47 H 9.723134 8.513991 8.835234 10.768344 13.269628 48 H 7.863739 7.240216 6.406051 8.085245 11.896562 41 42 43 44 45 41 H 0.000000 42 H 6.244342 0.000000 43 H 10.484358 7.601757 0.000000 44 H 5.792654 4.165204 9.321244 0.000000 45 H 11.664992 9.218095 2.253672 10.135890 0.000000 46 H 8.490701 7.914073 4.778580 7.370124 4.288527 47 H 13.215803 11.090480 4.696740 11.287927 2.452413 48 H 10.533790 10.054204 6.327490 8.902294 4.950853 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746824 0.0627173 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2991318856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3455 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2827 2634. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 3 cycles NFock= 3 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 0.000000675 -0.000002898 -0.000001996 2 9 0.000000434 -0.000002168 -0.000000328 3 9 -0.000000301 0.000001302 0.000000346 4 8 -0.000000280 0.000001398 0.000000618 5 7 -0.000000004 -0.000000800 0.000002907 6 7 0.000000137 -0.000000193 -0.000001476 7 7 -0.000000227 0.000000500 0.000003494 8 7 -0.000000009 -0.000001039 0.000005279 9 7 -0.000000424 0.000002170 -0.000000612 10 6 -0.000000124 0.000000034 0.000000152 11 6 0.000000049 -0.000000328 -0.000001580 12 6 0.000000234 -0.000001354 0.000001323 13 6 -0.000000109 0.000000402 0.000000273 14 6 -0.000000122 0.000001026 -0.000002615 15 6 0.000000204 -0.000001054 -0.000001585 16 6 0.000000200 -0.000000648 -0.000000266 17 6 -0.000000294 0.000001857 0.000000683 18 6 0.000000320 -0.000001142 -0.000001510 19 6 0.000000071 -0.000000460 -0.000000016 20 6 -0.000000421 0.000002206 0.000000577 21 6 0.000000105 -0.000001670 0.000003928 22 6 0.000000532 -0.000002654 -0.000001981 23 6 -0.000000180 0.000001006 0.000000406 24 6 0.000000164 -0.000000452 -0.000001365 25 6 -0.000000054 0.000000194 0.000004868 26 6 0.000000229 -0.000001237 -0.000001732 27 6 -0.000000184 0.000001024 -0.000000849 28 6 0.000000134 -0.000000574 -0.000001490 29 6 -0.000000302 0.000001730 -0.000000731 30 6 -0.000000163 0.000000911 -0.000000992 31 6 -0.000000187 0.000001661 -0.000000850 32 1 0.000000309 -0.000001260 -0.000001862 33 1 0.000000230 -0.000001326 0.000001363 34 1 0.000000403 -0.000002288 0.000000984 35 1 -0.000000286 0.000001907 -0.000002297 36 1 -0.000000174 0.000001473 -0.000002589 37 1 0.000000011 0.000000648 -0.000003813 38 1 -0.000000343 0.000001517 0.000001711 39 1 -0.000000571 0.000002772 0.000000764 40 1 0.000000266 -0.000001366 -0.000000248 41 1 -0.000000665 0.000003334 0.000000851 42 1 0.000000439 -0.000002767 0.000003445 43 1 0.000000718 -0.000003562 -0.000002171 44 1 -0.000000430 0.000001190 0.000005848 45 1 0.000000529 -0.000002385 -0.000002146 46 1 -0.000000304 0.000001666 -0.000000660 47 1 0.000000299 -0.000001190 -0.000001765 48 1 -0.000000534 0.000002885 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001589 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 0.000000053 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.55D-11 DEPred=-3.27D-12 R= 7.79D+00 Trust test= 7.79D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.29303577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22454460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00000 0.00000 0.00000 3.30112 R2 3.24336 -0.00000 0.00000 -0.00000 -0.00000 3.24336 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.53624 0.00000 0.00000 0.00000 0.00000 2.53624 R5 2.66204 -0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.74479 0.00000 0.00000 0.00000 0.00000 2.74480 R9 2.53241 0.00000 0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 -0.00000 -0.00000 2.44627 R11 2.60861 0.00000 0.00000 0.00000 0.00000 2.60862 R12 2.49377 -0.00000 0.00000 -0.00000 -0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 0.00000 0.00000 0.00000 0.00000 2.55804 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.94716 -0.00000 0.00000 -0.00000 -0.00000 2.94716 R17 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R25 2.63392 -0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 0.00000 0.00000 2.05909 R27 2.06281 -0.00000 0.00000 0.00000 0.00000 2.06281 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61112 0.00000 0.00000 0.00000 0.00000 2.61112 R30 2.62601 0.00000 0.00000 -0.00000 -0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 -0.00000 0.00000 -0.00000 -0.00000 2.57978 R33 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R34 2.61529 -0.00000 0.00000 -0.00000 -0.00000 2.61528 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R37 2.04675 0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R40 2.64446 -0.00000 0.00000 -0.00000 -0.00000 2.64446 R41 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R42 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R43 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R44 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R48 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 0.00000 0.00000 0.00000 0.00000 2.70945 A1 1.56110 0.00000 0.00000 -0.00000 -0.00000 1.56110 A2 1.87856 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 0.000337 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.745586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748002 -1.742079 2.564948 2 9 0 -3.544089 -1.096337 1.742057 3 9 0 -7.012067 -1.095456 -1.396305 4 8 0 -0.865238 0.259283 -1.277708 5 7 0 -2.115877 2.041379 0.698029 6 7 0 1.541446 -1.027593 0.241445 7 7 0 -1.825225 2.732968 -0.428534 8 7 0 -3.466573 3.760631 0.715397 9 7 0 8.631479 0.989038 -1.646312 10 6 0 -1.554567 -0.222007 -0.147397 11 6 0 -0.891107 -1.573624 0.259070 12 6 0 -1.418867 0.803645 1.001180 13 6 0 -3.034126 -0.459184 -0.479894 14 6 0 -0.807391 -2.533706 -0.931470 15 6 0 0.474804 -1.398866 0.874045 16 6 0 -3.958745 -0.882458 0.470401 17 6 0 -3.520405 -0.262400 -1.771217 18 6 0 2.647327 -0.984033 1.066483 19 6 0 -5.295153 -1.103973 0.198061 20 6 0 -4.854923 -0.471493 -2.097405 21 6 0 -3.096825 2.668740 1.361360 22 6 0 2.403774 -1.338303 2.362185 23 6 0 -5.719131 -0.888640 -1.101627 24 6 0 3.943465 -0.568811 0.499210 25 6 0 -2.662910 3.751183 -0.373830 26 6 0 5.124073 -0.627817 1.248190 27 6 0 4.002244 -0.102879 -0.818231 28 6 0 6.330475 -0.227786 0.702118 29 6 0 5.204191 0.298790 -1.375179 30 6 0 6.375565 0.238877 -0.615459 31 6 0 7.623720 0.653799 -1.186138 32 1 0 -1.536245 -2.013702 1.023163 33 1 0 -0.361595 1.030399 1.145504 34 1 0 -1.833006 0.414626 1.929560 35 1 0 -0.149579 -2.126514 -1.698773 36 1 0 -1.795145 -2.698576 -1.365903 37 1 0 -0.410378 -3.497900 -0.606901 38 1 0 -1.056872 1.213277 -1.356939 39 1 0 -2.821403 0.056192 -2.533924 40 1 0 -5.975924 -1.431748 0.973047 41 1 0 -5.224428 -0.316767 -3.103693 42 1 0 -3.499190 2.303498 2.295365 43 1 0 3.089945 -1.379088 3.194271 44 1 0 -2.689096 4.508834 -1.143990 45 1 0 5.108121 -0.995687 2.267480 46 1 0 3.089298 -0.059148 -1.398406 47 1 0 7.239630 -0.277888 1.289853 48 1 0 5.240117 0.660122 -2.396404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417712 0.000000 3 F 8.736608 4.677198 0.000000 4 O 4.623202 4.258278 6.295466 0.000000 5 N 5.099190 3.602089 6.180505 2.939983 0.000000 6 N 2.557090 5.302757 8.709157 3.123460 4.796151 7 N 5.967283 4.725414 6.518953 2.785999 1.353484 8 N 7.173792 4.964895 6.372707 4.795712 2.186438 9 N 9.345744 12.809149 15.783794 9.531844 11.050295 10 C 3.869013 2.879703 5.666303 1.408693 2.480469 11 C 2.834100 3.076584 6.358857 2.392050 3.842003 12 C 3.690718 2.945403 6.374826 2.407523 1.452483 13 C 5.022088 2.367085 4.131424 2.420077 2.912644 14 C 3.907795 4.086966 6.386129 2.814963 5.029792 15 C 1.746879 4.122677 7.829418 3.029061 4.310207 16 C 5.222981 1.354545 3.585072 3.732190 3.463639 17 C 6.261874 3.610970 3.609189 2.750566 3.657495 18 C 2.535245 6.229177 9.969034 4.402180 5.654820 19 C 6.521430 2.334567 2.343047 4.864206 4.500111 20 C 7.398965 4.104897 2.352476 4.138057 4.650951 21 C 5.973830 3.810615 6.091224 4.213093 1.340094 22 C 1.716313 5.984997 10.141168 5.146605 5.883784 23 C 7.483043 3.586151 1.342123 4.990892 4.980683 24 C 3.981810 7.608312 11.130769 5.192957 6.600624 25 C 7.102581 5.362081 6.591702 4.030134 2.090827 26 C 4.703768 8.694853 12.429720 6.560408 7.735901 27 C 4.972219 8.030515 11.074043 4.902516 6.657949 28 C 6.076778 9.967090 13.534388 7.478986 8.745855 29 C 6.288670 9.391270 12.295581 6.070340 7.805011 30 C 6.760817 10.283007 13.476605 7.271054 8.779456 31 C 8.190627 11.677212 14.741449 8.498614 10.016747 32 H 2.769235 2.321595 6.056536 3.303138 4.109180 33 H 3.306457 3.873907 7.430265 2.592341 2.073601 34 H 3.422966 2.290409 6.337539 3.353696 2.059856 35 H 4.374101 4.941991 6.946101 2.526162 5.194451 36 H 4.778501 3.909654 5.457765 3.101844 5.179754 37 H 3.805967 4.594045 7.069454 3.843605 5.940974 38 H 5.231911 4.596123 6.387186 0.976271 2.455634 39 H 6.478652 4.487161 4.492454 2.333646 3.858012 40 H 6.916765 2.572488 2.607780 5.834775 5.199828 41 H 8.356729 5.187732 2.591753 4.761155 5.447663 42 H 5.871797 3.444858 6.125490 4.887062 2.129259 43 H 2.452042 6.797006 11.099751 6.190826 6.710544 44 H 8.040135 6.362250 7.082359 4.626340 3.132084 45 H 4.433535 8.668734 12.662237 7.058635 7.992064 46 H 4.901234 7.412159 10.154384 3.969172 5.991753 47 H 6.775762 10.824183 14.525657 8.518791 9.656850 48 H 7.110885 9.867841 12.417659 6.219929 8.099014 6 7 8 9 10 6 N 0.000000 7 N 5.091675 0.000000 8 N 6.944924 2.249154 0.000000 9 N 7.609139 10.670845 12.634171 0.000000 10 C 3.222648 2.980632 4.501287 10.366722 0.000000 11 C 2.493145 4.460057 5.941004 10.043773 1.559572 12 C 3.562875 2.435466 3.608121 10.394857 1.545835 13 C 4.666827 3.413783 4.407104 11.812884 1.534895 14 C 3.026738 5.387651 7.028663 10.100148 2.552841 15 C 1.294508 4.904986 6.494615 8.864854 2.558649 16 C 5.506867 4.293169 4.675525 12.903361 2.568646 17 C 5.500787 3.694410 4.729791 12.216791 2.550086 18 C 1.380420 6.004573 7.746927 6.860200 4.439606 19 C 6.837163 5.211059 5.222615 14.203292 3.858651 20 C 6.833227 4.715164 5.267850 13.572755 3.841500 21 C 6.035780 2.196546 1.321441 12.223773 3.607122 22 C 2.310344 6.499830 7.948083 7.763303 4.817944 23 C 7.385060 5.360187 5.476432 14.483175 4.324181 24 C 2.458987 6.711202 8.584840 5.385874 5.546776 25 C 6.394674 1.319648 1.353654 11.696661 4.131093 26 C 3.742803 7.899305 9.661343 4.826413 6.834953 27 C 2.834349 6.492556 8.547629 4.827818 5.598424 28 C 4.877162 8.749850 10.577798 3.505767 7.930674 29 C 4.217637 7.498936 9.567497 3.506603 6.889084 30 C 5.070201 8.573704 10.537629 2.591244 7.957292 31 C 6.469863 9.704611 11.673168 1.157465 9.278306 32 H 3.325008 4.972103 6.096212 10.932757 2.140261 33 H 2.945202 2.741997 4.156928 9.416545 2.159467 34 H 4.039388 3.306868 3.916437 11.073494 2.190110 35 H 2.798507 5.294891 7.175594 9.317532 2.829825 36 H 4.063077 5.511918 6.989051 11.063075 2.770565 37 H 3.260633 6.391973 7.985929 10.147324 3.500255 38 H 3.785180 1.939526 4.073113 9.695266 1.941837 39 H 5.283153 3.548263 4.969628 11.525041 2.716207 40 H 7.563692 6.044633 5.772696 15.036538 4.718821 41 H 7.581047 5.292631 5.856678 13.993401 4.713443 42 H 6.381439 3.225869 2.149558 12.822549 4.015822 43 H 3.352698 7.361563 8.691919 7.729674 5.837557 44 H 7.104149 2.100441 2.149790 11.865779 4.966005 45 H 4.102074 8.321217 9.927583 5.627695 7.128929 46 H 2.454148 5.734902 7.876441 5.645877 4.812175 47 H 5.842133 9.705137 11.456981 3.487609 8.911044 48 H 4.846318 7.621565 9.752073 3.488863 7.211374 11 12 13 14 15 11 C 0.000000 12 C 2.545715 0.000000 13 C 2.525980 2.529304 0.000000 14 C 1.531716 3.904735 3.076673 0.000000 15 C 1.508127 2.907440 3.876692 2.488327 0.000000 16 C 3.151630 3.094454 1.391813 3.823989 4.481736 17 C 3.571356 3.638557 1.393810 3.636544 4.924496 18 C 3.676962 4.442296 5.911485 4.281166 2.220130 19 C 4.429437 4.394268 2.446961 4.843551 5.816899 20 C 4.741256 4.799342 2.435528 4.689845 6.172157 21 C 4.906923 2.534532 3.630159 6.128950 5.435019 22 C 3.915956 4.588340 6.198469 4.752761 2.437038 23 C 5.062659 5.077193 2.789307 5.182700 6.521383 24 C 4.943723 5.557897 7.046803 5.336505 3.586238 25 C 5.647425 3.482280 4.228030 6.576758 6.158363 26 C 6.168898 6.702251 8.340919 6.600424 4.727601 27 C 5.221930 5.789688 7.053504 5.390207 4.121433 28 C 7.359267 7.823400 9.441740 7.676914 5.974100 29 C 6.582504 7.054563 8.321413 6.660257 5.505283 30 C 7.540192 7.980330 9.436522 7.705968 6.302366 31 C 8.919211 9.304579 10.739050 9.017132 7.717823 32 H 1.092570 2.819876 2.630467 2.149936 2.108217 33 H 2.801264 1.090904 3.464563 4.149145 2.583520 34 H 2.762399 1.088455 2.830495 4.234388 3.119110 35 H 2.165342 4.181707 3.547713 1.089622 2.745673 36 H 2.173325 4.243845 2.708314 1.091592 3.443731 37 H 2.164219 4.701730 4.016712 1.092077 2.717112 38 H 3.225799 2.420654 2.734203 3.779305 3.761198 39 H 3.766054 3.875920 2.128357 3.651257 4.959478 40 H 5.136658 5.075878 3.422148 5.617405 6.451571 41 H 5.627214 5.708555 3.420823 5.398481 7.033817 42 H 5.097124 2.872667 3.943445 6.407558 5.614292 43 H 4.949952 5.468396 7.200691 5.791728 3.496112 44 H 6.495970 4.465833 5.024068 7.292691 6.998831 45 H 6.352831 6.887865 8.609999 6.898700 4.855084 46 H 4.569955 5.179380 6.204838 4.639575 3.714089 47 H 8.297609 8.730556 10.426645 8.647400 6.869669 48 H 7.045074 7.477048 8.566735 6.994206 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.633688 6.827460 0.000000 19 C 1.381747 2.781373 7.990715 0.000000 20 C 2.750574 1.389625 8.158225 2.421363 0.000000 21 C 3.761346 4.310922 6.813589 4.518769 4.991496 22 C 6.653442 7.303320 1.365162 8.000739 8.563176 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807565 1.474510 9.259003 9.174067 25 C 4.884931 4.335532 7.259159 5.552324 5.060299 26 C 9.119615 9.163915 2.508820 10.482832 10.526053 27 C 8.102201 7.584449 2.482817 9.406201 8.956649 28 C 10.312630 10.156693 3.777599 11.669490 11.532989 29 C 9.421300 8.751591 3.760971 10.708830 10.114381 30 C 10.451529 9.975835 4.268981 11.775854 11.350095 31 C 11.800750 11.197020 5.702743 13.111180 12.562373 32 H 2.730158 3.848702 4.308639 3.954464 4.809363 33 H 4.129682 4.489618 3.621849 5.458314 5.741266 34 H 2.886232 4.123279 4.772267 4.158208 5.112107 35 H 4.556615 3.852614 4.095679 5.578576 5.003825 36 H 3.369193 3.012599 5.347123 4.151963 3.854508 37 H 4.537843 4.636416 4.297593 5.499079 5.579849 38 H 4.018973 2.901420 4.941887 5.074514 4.220418 39 H 3.346727 1.082510 6.629631 3.863828 2.145741 40 H 2.150206 3.863669 8.635372 1.082354 3.406818 41 H 3.833551 2.163827 8.933093 3.395037 1.083093 42 H 3.700271 4.808469 7.077972 4.385776 5.369825 43 H 7.572987 8.342648 2.208949 8.908582 9.588873 44 H 5.769254 4.883560 7.970897 6.332158 5.513933 45 H 9.243937 9.555116 2.738254 10.607654 10.889869 46 H 7.337928 6.623328 2.669537 8.598801 7.985567 47 H 11.244581 11.186989 4.651642 12.609330 12.561417 48 H 9.757929 8.831118 4.627893 10.992506 10.162666 21 22 23 24 25 21 C 0.000000 22 C 6.878564 0.000000 23 C 5.059422 8.842046 0.000000 24 C 7.796841 2.536422 9.799526 0.000000 25 C 2.090658 7.685046 5.603404 7.941582 0.000000 26 C 8.857950 3.024203 11.097961 1.399388 9.079851 27 C 7.926492 3.767814 9.757195 1.398642 7.712040 28 C 9.884253 4.405457 12.201771 2.419770 9.892968 29 C 9.056058 4.948767 10.991077 2.419814 8.649450 30 C 9.976885 5.208549 12.156863 2.794631 9.699934 31 C 11.201778 6.618678 13.431974 4.228410 10.773504 32 H 4.947227 4.215791 4.824627 5.691174 6.037786 33 H 3.195660 3.839053 6.118456 4.637748 3.873899 34 H 2.645963 4.605457 5.097898 6.031638 4.138472 35 H 6.406649 4.861304 5.736621 4.900059 6.528371 36 H 6.159580 5.777535 4.329362 6.398921 6.583055 37 H 7.008459 4.625883 5.935978 5.362741 7.594565 38 H 3.697152 5.684938 5.120536 5.623567 3.160194 39 H 4.698352 7.295134 3.367642 7.440025 4.282999 40 H 5.025336 8.494574 2.159903 9.968122 6.297056 41 H 5.777253 9.439748 2.140102 9.853665 5.528268 42 H 1.080585 6.936293 5.163084 8.177374 3.149565 43 H 7.617125 1.079287 9.813006 2.940815 8.493901 44 H 3.135119 8.509971 6.189961 8.513134 1.080679 45 H 9.031624 2.727608 11.339829 2.159960 9.481467 46 H 7.302452 4.030908 8.852376 2.142500 6.975405 47 H 10.748490 5.065557 13.191727 3.402125 10.819498 48 H 9.362689 5.889203 11.143618 3.402376 8.723720 26 27 28 29 30 26 C 0.000000 27 C 2.409181 0.000000 28 C 1.383338 2.783473 0.000000 29 C 2.783358 1.384271 2.420942 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717931 2.452587 2.452731 1.433780 32 H 6.806699 6.141403 8.073280 7.518852 8.387845 33 H 5.731734 4.917688 6.823739 6.153622 7.008339 34 H 7.067666 6.470572 8.280201 7.775401 8.595851 35 H 6.224314 4.701923 7.166627 5.886396 7.024682 36 H 7.680957 6.375524 8.741122 7.614131 8.715062 37 H 6.504529 5.571540 7.605674 6.821179 7.746780 38 H 6.955603 5.255200 7.803158 6.327522 7.532621 39 H 8.826259 7.037831 9.711307 8.112440 9.396707 40 H 11.132473 10.224403 12.368120 11.554389 12.564778 41 H 11.230633 9.507921 12.165850 10.588804 11.876864 42 H 9.167871 8.470929 10.274636 9.656117 10.499826 43 H 2.913643 4.308267 4.247041 5.307088 5.284615 44 H 9.651597 8.133145 10.353567 8.948849 10.033941 45 H 1.083760 3.397305 2.129361 3.867023 3.382588 46 H 3.386467 1.082583 3.865988 2.145094 3.391368 47 H 2.144706 3.867210 1.083746 3.402641 2.154963 48 H 3.867210 2.145957 3.402660 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327282 3.265168 0.000000 34 H 9.959641 2.608908 1.777350 0.000000 35 H 8.271464 3.056879 4.254523 4.738789 0.000000 36 H 9.999288 2.498744 4.718844 4.533601 1.773681 37 H 9.061946 2.475385 4.855800 4.874973 1.772258 38 H 8.700280 4.038326 2.603666 3.470058 3.477677 39 H 10.548661 4.311492 4.531879 4.585640 3.549694 40 H 13.927021 4.477938 6.132912 4.635492 6.447296 41 H 13.026663 5.789061 6.596794 6.113127 5.568041 42 H 11.771215 4.910180 3.575957 2.545156 6.840910 43 H 6.623875 5.149571 4.681474 5.390023 5.915661 44 H 11.009870 6.969153 4.770593 5.190581 7.126344 45 H 4.580013 6.836102 5.939836 7.091010 6.682316 46 H 4.595033 5.574938 4.423488 5.960612 3.854160 47 H 2.673218 8.949869 7.714341 9.121486 8.182280 48 H 2.673265 8.047475 6.637875 8.294775 6.107442 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980920 4.814115 0.000000 39 H 3.163262 4.707231 2.416134 0.000000 40 H 4.955246 6.143331 6.051617 4.946092 0.000000 41 H 4.522490 6.287181 4.770818 2.497652 4.292755 42 H 6.428795 7.184715 4.526900 5.369527 4.672772 43 H 6.811780 5.584849 6.680566 8.355614 9.334163 44 H 7.266027 8.341990 3.683774 4.666416 7.111652 45 H 7.984760 6.706488 7.484857 9.329377 11.167890 46 H 5.552065 4.969832 4.337225 6.019891 9.470273 47 H 9.723164 8.514034 8.835215 10.768345 13.269613 48 H 7.863695 7.240135 6.406133 8.085279 11.896584 41 42 43 44 45 41 H 0.000000 42 H 6.244363 0.000000 43 H 10.484354 7.601721 0.000000 44 H 5.792648 4.165204 9.321236 0.000000 45 H 11.664991 9.217983 2.253658 10.135802 0.000000 46 H 8.490726 7.914178 4.778590 7.370280 4.288528 47 H 13.215805 11.090395 4.696736 11.287865 2.452410 48 H 10.533816 10.054296 6.327500 8.902446 4.950852 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477775 4.297255 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746827 0.0627171 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2987487455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2132 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1638 1442. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000452 -0.000002972 -0.000002389 2 9 0.000000396 -0.000002082 -0.000000527 3 9 -0.000000091 0.000001321 0.000000449 4 8 -0.000000248 0.000001375 0.000000410 5 7 -0.000000081 -0.000001226 0.000003177 6 7 0.000000367 -0.000000310 -0.000001344 7 7 0.000000280 0.000000430 0.000003248 8 7 0.000000234 -0.000001175 0.000004931 9 7 -0.000000400 0.000002189 -0.000000702 10 6 0.000000198 0.000000283 0.000000225 11 6 0.000000177 -0.000000474 -0.000001277 12 6 0.000000124 -0.000001010 0.000001262 13 6 -0.000000142 0.000000474 -0.000000147 14 6 -0.000000029 0.000000809 -0.000002856 15 6 0.000000217 -0.000000949 -0.000001213 16 6 -0.000000242 -0.000000937 0.000000535 17 6 -0.000000534 0.000001915 0.000000373 18 6 -0.000000276 -0.000001204 -0.000001929 19 6 0.000000435 -0.000000415 0.000000242 20 6 -0.000000545 0.000002134 0.000000769 21 6 0.000000189 -0.000001601 0.000003861 22 6 0.000000773 -0.000002573 -0.000001650 23 6 -0.000000350 0.000001107 -0.000000213 24 6 0.000000287 -0.000000396 -0.000001384 25 6 -0.000000739 0.000000507 0.000005389 26 6 0.000000554 -0.000001257 -0.000001657 27 6 -0.000000211 0.000001208 -0.000001229 28 6 0.000000062 -0.000000732 -0.000001197 29 6 -0.000000399 0.000001712 -0.000000545 30 6 -0.000000165 0.000000991 -0.000001309 31 6 -0.000000302 0.000001605 -0.000000627 32 1 0.000000343 -0.000001194 -0.000001884 33 1 0.000000182 -0.000001337 0.000001354 34 1 0.000000352 -0.000002375 0.000000941 35 1 -0.000000306 0.000001970 -0.000002253 36 1 -0.000000174 0.000001497 -0.000002580 37 1 -0.000000075 0.000000708 -0.000003767 38 1 -0.000000266 0.000001536 0.000001751 39 1 -0.000000450 0.000002739 0.000000873 40 1 0.000000214 -0.000001380 -0.000000260 41 1 -0.000000697 0.000003311 0.000000875 42 1 0.000000351 -0.000002730 0.000003506 43 1 0.000000830 -0.000003554 -0.000002159 44 1 -0.000000337 0.000001112 0.000005777 45 1 0.000000509 -0.000002456 -0.000002176 46 1 -0.000000242 0.000001695 -0.000000553 47 1 0.000000333 -0.000001242 -0.000001800 48 1 -0.000000555 0.000002953 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005777 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000096 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 5.09D-11 DEPred=-3.75D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-8.94966402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50865 0.49135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 -0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 -0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 -0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 0.00000 -0.00000 0.00000 0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74480 -0.00000 -0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 0.00000 -0.00000 0.00000 0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 -0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 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0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D102 0.01304 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D105 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D106 -0.00287 0.00000 -0.00000 0.00000 -0.00000 -0.00288 D107 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.756478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742078 2.564955 2 9 0 -3.544092 -1.096327 1.742061 3 9 0 -7.012065 -1.095459 -1.396306 4 8 0 -0.865235 0.259276 -1.277707 5 7 0 -2.115876 2.041381 0.698021 6 7 0 1.541445 -1.027592 0.241450 7 7 0 -1.825216 2.732968 -0.428542 8 7 0 -3.466577 3.760629 0.715373 9 7 0 8.631473 0.989050 -1.646315 10 6 0 -1.554566 -0.222008 -0.147395 11 6 0 -0.891107 -1.573624 0.259080 12 6 0 -1.418868 0.803648 1.001179 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807392 -2.533713 -0.931455 15 6 0 0.474804 -1.398864 0.874053 16 6 0 -3.958745 -0.882454 0.470404 17 6 0 -3.520401 -0.262408 -1.771218 18 6 0 2.647328 -0.984034 1.066486 19 6 0 -5.295153 -1.103968 0.198063 20 6 0 -4.854919 -0.471501 -2.097406 21 6 0 -3.096831 2.668742 1.361343 22 6 0 2.403778 -1.338303 2.362189 23 6 0 -5.719129 -0.888642 -1.101628 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662905 3.751180 -0.373847 26 6 0 5.124081 -0.627861 1.248174 27 6 0 4.002233 -0.102834 -0.818215 28 6 0 6.330482 -0.227827 0.702101 29 6 0 5.204179 0.298839 -1.375163 30 6 0 6.375562 0.238883 -0.615459 31 6 0 7.623715 0.653808 -1.186139 32 1 0 -1.536246 -2.013696 1.023176 33 1 0 -0.361595 1.030403 1.145504 34 1 0 -1.833008 0.414633 1.929559 35 1 0 -0.149578 -2.126526 -1.698759 36 1 0 -1.795146 -2.698582 -1.365889 37 1 0 -0.410383 -3.497906 -0.606881 38 1 0 -1.056864 1.213271 -1.356940 39 1 0 -2.821397 0.056180 -2.533925 40 1 0 -5.975927 -1.431739 0.973049 41 1 0 -5.224423 -0.316780 -3.103696 42 1 0 -3.499203 2.303502 2.295346 43 1 0 3.089951 -1.379085 3.194273 44 1 0 -2.689087 4.508828 -1.144010 45 1 0 5.108136 -0.995770 2.267450 46 1 0 3.089281 -0.059070 -1.398377 47 1 0 7.239643 -0.277963 1.289823 48 1 0 5.240098 0.660207 -2.396376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417720 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099198 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123456 4.796149 7 N 5.967288 4.725415 6.518958 2.786000 1.353484 8 N 7.173803 4.964888 6.372697 4.795709 2.186438 9 N 9.345743 12.809148 15.783788 9.531836 11.050286 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690726 2.945402 6.374825 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086967 6.386127 2.814964 5.029791 15 C 1.746878 4.122680 7.829419 3.029061 4.310208 16 C 5.222988 1.354544 3.585071 3.732191 3.463638 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969034 4.402177 5.654822 19 C 6.521436 2.334567 2.343047 4.864207 4.500109 20 C 7.398969 4.104898 2.352476 4.138058 4.650951 21 C 5.973842 3.810607 6.091214 4.213090 1.340094 22 C 1.716314 5.985004 10.141172 5.146606 5.883791 23 C 7.483048 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130767 5.192953 6.600624 25 C 7.102588 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694862 12.429721 6.560411 7.735923 27 C 4.972219 8.030509 11.074035 4.902500 6.657919 28 C 6.076777 9.967097 13.534388 7.478987 8.745872 29 C 6.288669 9.391263 12.295573 6.070325 7.804982 30 C 6.760816 10.283007 13.476600 7.271047 8.779450 31 C 8.190626 11.677211 14.741444 8.498607 10.016739 32 H 2.769236 2.321596 6.056537 3.303138 4.109178 33 H 3.306464 3.873906 7.430265 2.592343 2.073600 34 H 3.422976 2.290406 6.337537 3.353696 2.059856 35 H 4.374096 4.941992 6.946100 2.526164 5.194452 36 H 4.778499 3.909653 5.457762 3.101844 5.179752 37 H 3.805961 4.594044 7.069451 3.843607 5.940973 38 H 5.231912 4.596124 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916772 2.572489 2.607779 5.834775 5.199826 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871813 3.444847 6.125473 4.887060 2.129260 43 H 2.452043 6.797015 11.099756 6.190827 6.710551 44 H 8.040141 6.362248 7.082360 4.626338 3.132084 45 H 4.433534 8.668749 12.662240 7.058643 7.992105 46 H 4.901233 7.412145 10.154373 3.969144 5.991697 47 H 6.775762 10.824195 14.525659 8.518796 9.656880 48 H 7.110884 9.867830 12.417648 6.219908 8.098968 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670828 12.634161 0.000000 10 C 3.222646 2.980633 4.501284 10.366716 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562875 2.435466 3.608121 10.394851 1.545835 13 C 4.666825 3.413786 4.407098 11.812878 1.534895 14 C 3.026738 5.387654 7.028659 10.100151 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506867 4.293172 4.675517 12.903357 2.568647 17 C 5.500784 3.694415 4.729784 12.216783 2.550087 18 C 1.380420 6.004570 7.746931 6.860200 4.439606 19 C 6.837162 5.211063 5.222606 14.203287 3.858651 20 C 6.833225 4.715170 5.267841 13.572747 3.841500 21 C 6.035781 2.196546 1.321441 12.223767 3.607119 22 C 2.310345 6.499832 7.948093 7.763301 4.817947 23 C 7.385059 5.360192 5.476422 14.483169 4.324182 24 C 2.458987 6.711196 8.584841 5.385874 5.546774 25 C 6.394671 1.319648 1.353654 11.696645 4.131092 26 C 3.742801 7.899322 9.661373 4.826413 6.834958 27 C 2.834351 6.492518 8.547594 4.827817 5.598412 28 C 4.877161 8.749861 10.577822 3.505768 7.930678 29 C 4.217639 7.498898 9.567463 3.506602 6.889073 30 C 5.070201 8.573690 10.537624 2.591244 7.957288 31 C 6.469863 9.704595 11.673160 1.157465 9.278302 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945202 2.741995 4.156930 9.416540 2.159467 34 H 4.039388 3.306868 3.916438 11.073491 2.190109 35 H 2.798505 5.294894 7.175592 9.317533 2.829825 36 H 4.063076 5.511919 6.989044 11.063076 2.770564 37 H 3.260636 6.391975 7.985925 10.147333 3.500255 38 H 3.785173 1.939527 4.073111 9.695251 1.941837 39 H 5.283148 3.548268 4.969622 11.525030 2.716206 40 H 7.563693 6.044637 5.772687 15.036536 4.718822 41 H 7.581044 5.292638 5.856670 13.993392 4.713444 42 H 6.381442 3.225870 2.149558 12.822549 4.015818 43 H 3.352698 7.361565 8.691932 7.729671 5.837560 44 H 7.104144 2.100440 2.149791 11.865759 4.966004 45 H 4.102070 8.321252 9.927638 5.627696 7.128940 46 H 2.454153 5.734836 7.876377 5.645876 4.812153 47 H 5.842131 9.705162 11.457023 3.487609 8.911051 48 H 4.846320 7.621507 9.752014 3.488862 7.211357 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906920 2.534532 3.630152 6.128947 5.435020 22 C 3.915956 4.588347 6.198473 4.752759 2.437038 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557897 7.046802 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702269 8.340923 6.600412 4.727599 27 C 5.221932 5.789666 7.053494 5.390222 4.121435 28 C 7.359265 7.823414 9.441742 7.676905 5.974099 29 C 6.582506 7.054543 8.321403 6.660271 5.505284 30 C 7.540191 7.980326 9.436518 7.705970 6.302365 31 C 8.919211 9.304575 10.739045 9.017135 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234387 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097121 2.872669 3.943436 6.407553 5.614296 43 H 4.949952 5.468403 7.200696 5.791726 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352825 6.887897 8.610008 6.898677 4.855080 46 H 4.569960 5.179339 6.204821 4.639605 3.714092 47 H 8.297607 8.730579 10.426651 8.647385 6.869668 48 H 7.045078 7.477016 8.566720 6.994230 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827459 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761337 4.310914 6.813595 4.518759 4.991487 22 C 6.653447 7.303321 1.365162 8.000744 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807562 1.474510 9.259003 9.174064 25 C 4.884929 4.335531 7.259159 5.552322 5.060299 26 C 9.119621 9.163916 2.508820 10.482836 10.526054 27 C 8.102193 7.584439 2.482817 9.406194 8.956640 28 C 10.312634 10.156692 3.777598 11.669493 11.532988 29 C 9.421292 8.751580 3.760971 10.708822 10.114371 30 C 10.451527 9.975829 4.268981 11.775851 11.350089 31 C 11.800747 11.197013 5.702743 13.111177 12.562366 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886230 4.123278 4.772272 4.158206 5.112106 35 H 4.556615 3.852614 4.095675 5.578575 5.003825 36 H 3.369192 3.012597 5.347121 4.151961 3.854506 37 H 4.537841 4.636414 4.297593 5.499077 5.579847 38 H 4.018976 2.901425 4.941881 5.074517 4.220423 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700258 4.808459 7.077982 4.385760 5.369812 43 H 7.572994 8.342651 2.208949 8.908588 9.588876 44 H 5.769254 4.883561 7.970894 6.332158 5.513935 45 H 9.243947 9.555120 2.738253 10.607662 10.889872 46 H 7.337914 6.623312 2.669538 8.598789 7.985553 47 H 11.244588 11.186991 4.651642 12.609336 12.561418 48 H 9.757917 8.831103 4.627893 10.992494 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059412 8.842050 0.000000 24 C 7.796845 2.536422 9.799525 0.000000 25 C 2.090657 7.685051 5.603402 7.941579 0.000000 26 C 8.857980 3.024203 11.097963 1.399388 9.079874 27 C 7.926463 3.767812 9.757187 1.398642 7.712001 28 C 9.884278 4.405457 12.201772 2.419770 9.892986 29 C 9.056030 4.948765 10.991068 2.419813 8.649411 30 C 9.976883 5.208548 12.156859 2.794630 9.699922 31 C 11.201774 6.618676 13.431969 4.228410 10.773490 32 H 4.947223 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839060 6.118456 4.637749 3.873898 34 H 2.645964 4.605466 5.097896 6.031641 4.138473 35 H 6.406647 4.861299 5.736621 4.900056 6.528372 36 H 6.159573 5.777533 4.329359 6.398920 6.583053 37 H 7.008455 4.625880 5.935976 5.362744 7.594564 38 H 3.697151 5.684936 5.120540 5.623558 3.160193 39 H 4.698346 7.295133 3.367642 7.440019 4.282999 40 H 5.025326 8.494580 2.159903 9.968123 6.297054 41 H 5.777245 9.439749 2.140102 9.853661 5.528269 42 H 1.080585 6.936310 5.163069 8.177382 3.149565 43 H 7.617140 1.079287 9.813011 2.940814 8.493907 44 H 3.135119 8.509974 6.189962 8.513128 1.080679 45 H 9.031676 2.727610 11.339834 2.159959 9.481512 46 H 7.302396 4.030906 8.852363 2.142500 6.975336 47 H 10.748530 5.065558 13.191730 3.402125 10.819531 48 H 9.362641 5.889200 11.143606 3.402376 8.723657 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518855 8.387845 33 H 5.731756 4.917663 6.823756 6.153599 7.008336 34 H 7.067685 6.470554 8.280216 7.775384 8.595850 35 H 6.224299 4.701939 7.166615 5.886410 7.024682 36 H 7.680945 6.375537 8.741113 7.614143 8.715063 37 H 6.504513 5.571567 7.605663 6.821205 7.746788 38 H 6.955608 5.255172 7.803160 6.327494 7.532608 39 H 8.826257 7.037818 9.711303 8.112427 9.396699 40 H 11.132479 10.224397 12.368125 11.554382 12.564776 41 H 11.230632 9.507912 12.165847 10.588794 11.876857 42 H 9.167905 8.470906 10.274666 9.656095 10.499829 43 H 2.913645 4.308263 4.247041 5.307084 5.284612 44 H 9.651618 8.133101 10.353582 8.948804 10.033926 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327278 3.265166 0.000000 34 H 9.959638 2.608904 1.777350 0.000000 35 H 8.271465 3.056879 4.254525 4.738789 0.000000 36 H 9.999289 2.498745 4.718844 4.533598 1.773681 37 H 9.061954 2.475384 4.855801 4.874971 1.772259 38 H 8.700266 4.038326 2.603664 3.470057 3.477679 39 H 10.548652 4.311492 4.531879 4.585639 3.549693 40 H 13.927019 4.477940 6.132911 4.635490 6.447296 41 H 13.026655 5.789063 6.596795 6.113126 5.568041 42 H 11.771216 4.910175 3.575962 2.545158 6.840907 43 H 6.623872 5.149573 4.681481 5.390033 5.915656 44 H 11.009852 6.969151 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939874 7.091043 6.682289 46 H 4.595034 5.574943 4.423440 5.960577 3.854194 47 H 2.673218 8.949866 7.714368 9.121511 8.182262 48 H 2.673265 8.047479 6.637840 8.294748 6.107467 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163259 4.707229 2.416139 0.000000 40 H 4.955244 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428786 7.184710 4.526899 5.369518 4.672756 43 H 6.811779 5.584847 6.680564 8.355613 9.334171 44 H 7.266025 8.341990 3.683774 4.666417 7.111652 45 H 7.984737 6.706454 7.484872 9.329378 11.167900 46 H 5.552091 4.969880 4.337176 6.019873 9.470262 47 H 9.723149 8.514014 8.835224 10.768344 13.269621 48 H 7.863716 7.240175 6.406094 8.085262 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484356 7.601741 0.000000 44 H 5.792650 4.165204 9.321240 0.000000 45 H 11.664991 9.218040 2.253664 10.135845 0.000000 46 H 8.490713 7.914130 4.778585 7.370206 4.288528 47 H 13.215804 11.090440 4.696738 11.287896 2.452412 48 H 10.533803 10.054255 6.327495 8.902375 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989251610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3138 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 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 0.000000576 -0.000002936 -0.000002168 2 9 0.000000417 -0.000002131 -0.000000405 3 9 -0.000000206 0.000001312 0.000000389 4 8 -0.000000292 0.000001384 0.000000555 5 7 -0.000000085 -0.000000927 0.000003050 6 7 0.000000153 -0.000000248 -0.000001416 7 7 -0.000000020 0.000000407 0.000003442 8 7 0.000000072 -0.000001100 0.000005177 9 7 -0.000000371 0.000002193 -0.000000663 10 6 0.000000037 0.000000124 0.000000159 11 6 0.000000136 -0.000000376 -0.000001460 12 6 0.000000188 -0.000001189 0.000001291 13 6 -0.000000089 0.000000438 0.000000118 14 6 -0.000000080 0.000000955 -0.000002701 15 6 0.000000220 -0.000001002 -0.000001463 16 6 0.000000030 -0.000000767 0.000000084 17 6 -0.000000399 0.000001881 0.000000534 18 6 0.000000127 -0.000001158 -0.000001713 19 6 0.000000172 -0.000000442 0.000000047 20 6 -0.000000476 0.000002173 0.000000655 21 6 0.000000193 -0.000001671 0.000003837 22 6 0.000000616 -0.000002629 -0.000001812 23 6 -0.000000246 0.000001041 0.000000184 24 6 0.000000209 -0.000000427 -0.000001374 25 6 -0.000000336 0.000000363 0.000005052 26 6 0.000000362 -0.000001268 -0.000001705 27 6 -0.000000187 0.000001111 -0.000000982 28 6 0.000000125 -0.000000617 -0.000001469 29 6 -0.000000258 0.000001743 -0.000000623 30 6 -0.000000129 0.000000960 -0.000001132 31 6 -0.000000381 0.000001587 -0.000000703 32 1 0.000000312 -0.000001240 -0.000001867 33 1 0.000000211 -0.000001338 0.000001364 34 1 0.000000384 -0.000002323 0.000000965 35 1 -0.000000300 0.000001925 -0.000002275 36 1 -0.000000178 0.000001479 -0.000002588 37 1 -0.000000021 0.000000670 -0.000003797 38 1 -0.000000312 0.000001509 0.000001727 39 1 -0.000000520 0.000002762 0.000000803 40 1 0.000000252 -0.000001369 -0.000000254 41 1 -0.000000671 0.000003325 0.000000864 42 1 0.000000409 -0.000002749 0.000003456 43 1 0.000000770 -0.000003558 -0.000002154 44 1 -0.000000392 0.000001172 0.000005810 45 1 0.000000520 -0.000002417 -0.000002150 46 1 -0.000000296 0.000001677 -0.000000623 47 1 0.000000301 -0.000001214 -0.000001776 48 1 -0.000000551 0.000002906 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005810 RMS 0.000001590 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 0.000000028 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.09D-11 DEPred=-2.76D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00309 0.00359 0.00472 0.00645 Eigenvalues --- 0.00822 0.01019 0.01311 0.01550 0.01634 Eigenvalues --- 0.01849 0.01934 0.02055 0.02121 0.02146 Eigenvalues --- 0.02175 0.02186 0.02207 0.02222 0.02225 Eigenvalues --- 0.02234 0.02243 0.02268 0.02272 0.02301 Eigenvalues --- 0.02304 0.02313 0.02324 0.02374 0.02526 Eigenvalues --- 0.02541 0.03001 0.03196 0.03670 0.03919 Eigenvalues --- 0.04951 0.05192 0.05533 0.05610 0.05702 Eigenvalues --- 0.05906 0.06082 0.06392 0.06866 0.07175 Eigenvalues --- 0.07768 0.08380 0.09020 0.09422 0.12596 Eigenvalues --- 0.14923 0.15226 0.15955 0.15987 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16018 0.16031 Eigenvalues --- 0.16108 0.16152 0.16389 0.16666 0.17608 Eigenvalues --- 0.18185 0.19227 0.21610 0.22024 0.22446 Eigenvalues --- 0.22788 0.23176 0.23780 0.24044 0.24401 Eigenvalues --- 0.24594 0.24859 0.24958 0.25006 0.25290 Eigenvalues --- 0.25656 0.26000 0.26288 0.27131 0.27953 Eigenvalues --- 0.28708 0.29624 0.30513 0.31494 0.32365 Eigenvalues --- 0.32778 0.33843 0.34385 0.34605 0.34687 Eigenvalues --- 0.34804 0.34886 0.35072 0.35327 0.35510 Eigenvalues --- 0.35519 0.35587 0.35625 0.35671 0.35693 Eigenvalues --- 0.35720 0.35852 0.36120 0.36186 0.36630 Eigenvalues --- 0.37471 0.41097 0.42549 0.42849 0.43105 Eigenvalues --- 0.43349 0.44859 0.45702 0.46535 0.46858 Eigenvalues --- 0.47214 0.47462 0.48055 0.48170 0.48312 Eigenvalues --- 0.49009 0.49582 0.51006 0.52030 0.53059 Eigenvalues --- 0.54192 0.55432 0.56180 0.61545 0.63738 Eigenvalues --- 0.64305 0.71201 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.89706219D-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= 2.22454461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 -0.00000 -0.00000 2.66204 R6 1.84489 0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60862 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 -0.00000 -0.00000 2.49716 R14 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 0.00000 0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 0.00000 0.00000 2.06466 R22 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R23 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 -0.00000 -0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04578 R47 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A21 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A22 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A23 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 -0.00000 -0.00000 1.90731 A27 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A59 2.24992 0.00000 0.00000 -0.00000 -0.00000 2.24992 A60 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A61 2.08335 0.00000 0.00000 0.00000 0.00000 2.08335 A62 2.13141 0.00000 0.00000 0.00000 0.00000 2.13141 A63 2.12212 -0.00000 0.00000 0.00000 0.00000 2.12212 A64 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A65 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A66 1.99941 0.00000 0.00000 0.00000 0.00000 1.99941 A67 2.12561 -0.00000 0.00000 -0.00000 -0.00000 2.12561 A68 2.15816 0.00000 0.00000 0.00000 0.00000 2.15816 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A74 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A75 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A76 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A77 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A80 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A81 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12129 0.00000 0.00000 -0.00000 -0.00000 3.12129 D3 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D4 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D5 -2.81383 0.00000 0.00000 0.00000 0.00000 -2.81383 D6 -0.73248 0.00000 0.00000 0.00000 0.00000 -0.73248 D7 1.38824 -0.00000 0.00000 0.00000 0.00000 1.38825 D8 3.11539 -0.00000 0.00000 0.00000 0.00000 3.11539 D9 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D10 -0.97965 -0.00000 0.00000 -0.00000 -0.00000 -0.97965 D11 1.10999 -0.00000 0.00000 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-0.00000 1.14137 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05213 -0.00000 0.00000 0.00000 0.00000 0.05213 D50 1.13064 -0.00000 0.00000 0.00000 0.00000 1.13064 D51 -2.00616 -0.00000 0.00000 0.00000 0.00000 -2.00616 D52 -0.98712 0.00000 0.00000 0.00000 0.00000 -0.98712 D53 2.15926 0.00000 0.00000 0.00000 0.00000 2.15926 D54 1.12534 -0.00000 0.00000 0.00000 0.00000 1.12534 D55 -0.97769 0.00000 0.00000 0.00000 0.00000 -0.97769 D56 -3.06678 0.00000 0.00000 0.00000 0.00000 -3.06678 D57 -1.07384 0.00000 0.00000 0.00000 0.00000 -1.07384 D58 3.10631 0.00000 0.00000 0.00000 0.00000 3.10631 D59 1.01722 0.00000 0.00000 0.00000 0.00000 1.01722 D60 -3.11874 -0.00000 0.00000 0.00000 0.00000 -3.11874 D61 1.06141 0.00000 0.00000 0.00000 0.00000 1.06141 D62 -1.02768 0.00000 0.00000 0.00000 0.00000 -1.02768 D63 1.94439 -0.00000 0.00000 0.00000 0.00000 1.94439 D64 -1.22741 -0.00000 0.00000 0.00000 0.00000 -1.22741 D65 -2.15643 -0.00000 0.00000 0.00000 0.00000 -2.15643 D66 0.95496 -0.00000 0.00000 0.00000 0.00000 0.95496 D67 -0.09381 0.00000 0.00000 0.00000 0.00000 -0.09381 D68 3.01758 -0.00000 0.00000 0.00000 0.00000 3.01758 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 -0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D87 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D89 -3.03208 -0.00000 0.00000 -0.00000 -0.00000 -3.03208 D90 0.11020 -0.00000 0.00000 -0.00000 -0.00000 0.11020 D91 0.11472 -0.00000 0.00000 -0.00000 -0.00000 0.11472 D92 -3.02618 -0.00000 0.00000 -0.00000 -0.00000 -3.02619 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D102 0.01305 -0.00000 0.00000 -0.00000 -0.00000 0.01305 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 -0.00000 0.00000 -0.00000 -0.00000 -3.12923 D105 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D118 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D120 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D121 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.632369D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7469 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7163 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3545 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3421 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4087 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3535 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4525 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3401 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2945 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3804 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3196 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3214 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3537 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5596 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5349 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5317 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5081 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0926 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0909 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0885 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3918 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0916 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3817 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3896 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0825 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3652 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4745 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3839 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3829 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0806 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0793 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3994 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3986 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0807 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3833 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0838 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3985 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0837 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3975 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4338 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4443 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6334 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.4039 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2678 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3076 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.153 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9109 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7945 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2807 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0589 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5286 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1225 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4275 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3711 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3398 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0258 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2696 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8815 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8676 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2351 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6043 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.395 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4574 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.741 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2971 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.281 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6471 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.01 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3424 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2489 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7658 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0151 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8121 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6483 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2937 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6099 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.903 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4672 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.055 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1165 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8285 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0918 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9716 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.935 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5917 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8918 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5159 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1586 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0481 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7932 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4574 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6157 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9268 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4675 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8318 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6998 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1995 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8884 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9111 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.512 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3671 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1209 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5887 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5469 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8643 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5577 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7884 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6536 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8159 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3496 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8333 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8062 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8698 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3239 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.77 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2751 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9547 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7783 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3052 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9165 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9647 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9752 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0601 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9775 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9749 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3747 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8366 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2551 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.433 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.2207 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.968 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.5406 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4987 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0086 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.1298 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.5975 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.4092 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.0223 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.2504 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.2572 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2478 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9344 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.5595 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.7539 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3819 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7614 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1812 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5551 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2639 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9218 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3801 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9483 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4079 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.7817 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.2625 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.9844 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6666 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.8297 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.5828 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.7661 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.6811 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.072 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.723 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.9539 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.569 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.0004 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5756 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9015 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.5299 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.6503 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.1732 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.3954 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2877 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.987 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.7809 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9445 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5581 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7166 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4774 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0178 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7138 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.5262 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.9785 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.2825 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6908 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.814 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.882 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.4051 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.3255 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.5543 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.7152 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.3751 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.8943 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0208 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9697 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7166 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2323 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9408 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4139 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1988 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.328 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8572 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1519 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0926 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8983 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0326 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9623 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4852 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4445 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1039 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.552 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8166 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1606 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.7253 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.314 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.5731 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.3876 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9931 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0915 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0023 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9177 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9652 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1201 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1039 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8108 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6707 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7476 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2903 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2915 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7334 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1648 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2284 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8734 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1589 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9536 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4291 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3657 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0362 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8951 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.933 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0017 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0382 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9595 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7572 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1641 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0991 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9796 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9694 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748006 -1.742078 2.564955 2 9 0 -3.544092 -1.096327 1.742061 3 9 0 -7.012065 -1.095459 -1.396306 4 8 0 -0.865235 0.259276 -1.277707 5 7 0 -2.115876 2.041381 0.698021 6 7 0 1.541445 -1.027592 0.241450 7 7 0 -1.825216 2.732968 -0.428542 8 7 0 -3.466577 3.760629 0.715373 9 7 0 8.631473 0.989050 -1.646315 10 6 0 -1.554566 -0.222008 -0.147395 11 6 0 -0.891107 -1.573624 0.259080 12 6 0 -1.418868 0.803648 1.001179 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807392 -2.533713 -0.931455 15 6 0 0.474804 -1.398864 0.874053 16 6 0 -3.958745 -0.882454 0.470404 17 6 0 -3.520401 -0.262408 -1.771218 18 6 0 2.647328 -0.984034 1.066486 19 6 0 -5.295153 -1.103968 0.198063 20 6 0 -4.854919 -0.471501 -2.097406 21 6 0 -3.096831 2.668742 1.361343 22 6 0 2.403778 -1.338303 2.362189 23 6 0 -5.719129 -0.888642 -1.101628 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662905 3.751180 -0.373847 26 6 0 5.124081 -0.627861 1.248174 27 6 0 4.002233 -0.102834 -0.818215 28 6 0 6.330482 -0.227827 0.702101 29 6 0 5.204179 0.298839 -1.375163 30 6 0 6.375562 0.238883 -0.615459 31 6 0 7.623715 0.653808 -1.186139 32 1 0 -1.536246 -2.013696 1.023176 33 1 0 -0.361595 1.030403 1.145504 34 1 0 -1.833008 0.414633 1.929559 35 1 0 -0.149578 -2.126526 -1.698759 36 1 0 -1.795146 -2.698582 -1.365889 37 1 0 -0.410383 -3.497906 -0.606881 38 1 0 -1.056864 1.213271 -1.356940 39 1 0 -2.821397 0.056180 -2.533925 40 1 0 -5.975927 -1.431739 0.973049 41 1 0 -5.224423 -0.316780 -3.103696 42 1 0 -3.499203 2.303502 2.295346 43 1 0 3.089951 -1.379085 3.194273 44 1 0 -2.689087 4.508828 -1.144010 45 1 0 5.108136 -0.995770 2.267450 46 1 0 3.089281 -0.059070 -1.398377 47 1 0 7.239643 -0.277963 1.289823 48 1 0 5.240098 0.660207 -2.396376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417720 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099198 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123456 4.796149 7 N 5.967288 4.725415 6.518958 2.786000 1.353484 8 N 7.173803 4.964888 6.372697 4.795709 2.186438 9 N 9.345743 12.809148 15.783788 9.531836 11.050286 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690726 2.945402 6.374825 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086967 6.386127 2.814964 5.029791 15 C 1.746878 4.122680 7.829419 3.029061 4.310208 16 C 5.222988 1.354544 3.585071 3.732191 3.463638 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969034 4.402177 5.654822 19 C 6.521436 2.334567 2.343047 4.864207 4.500109 20 C 7.398969 4.104898 2.352476 4.138058 4.650951 21 C 5.973842 3.810607 6.091214 4.213090 1.340094 22 C 1.716314 5.985004 10.141172 5.146606 5.883791 23 C 7.483048 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130767 5.192953 6.600624 25 C 7.102588 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694862 12.429721 6.560411 7.735923 27 C 4.972219 8.030509 11.074035 4.902500 6.657919 28 C 6.076777 9.967097 13.534388 7.478987 8.745872 29 C 6.288669 9.391263 12.295573 6.070325 7.804982 30 C 6.760816 10.283007 13.476600 7.271047 8.779450 31 C 8.190626 11.677211 14.741444 8.498607 10.016739 32 H 2.769236 2.321596 6.056537 3.303138 4.109178 33 H 3.306464 3.873906 7.430265 2.592343 2.073600 34 H 3.422976 2.290406 6.337537 3.353696 2.059856 35 H 4.374096 4.941992 6.946100 2.526164 5.194452 36 H 4.778499 3.909653 5.457762 3.101844 5.179752 37 H 3.805961 4.594044 7.069451 3.843607 5.940973 38 H 5.231912 4.596124 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916772 2.572489 2.607779 5.834775 5.199826 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871813 3.444847 6.125473 4.887060 2.129260 43 H 2.452043 6.797015 11.099756 6.190827 6.710551 44 H 8.040141 6.362248 7.082360 4.626338 3.132084 45 H 4.433534 8.668749 12.662240 7.058643 7.992105 46 H 4.901233 7.412145 10.154373 3.969144 5.991697 47 H 6.775762 10.824195 14.525659 8.518796 9.656880 48 H 7.110884 9.867830 12.417648 6.219908 8.098968 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670828 12.634161 0.000000 10 C 3.222646 2.980633 4.501284 10.366716 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562875 2.435466 3.608121 10.394851 1.545835 13 C 4.666825 3.413786 4.407098 11.812878 1.534895 14 C 3.026738 5.387654 7.028659 10.100151 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506867 4.293172 4.675517 12.903357 2.568647 17 C 5.500784 3.694415 4.729784 12.216783 2.550087 18 C 1.380420 6.004570 7.746931 6.860200 4.439606 19 C 6.837162 5.211063 5.222606 14.203287 3.858651 20 C 6.833225 4.715170 5.267841 13.572747 3.841500 21 C 6.035781 2.196546 1.321441 12.223767 3.607119 22 C 2.310345 6.499832 7.948093 7.763301 4.817947 23 C 7.385059 5.360192 5.476422 14.483169 4.324182 24 C 2.458987 6.711196 8.584841 5.385874 5.546774 25 C 6.394671 1.319648 1.353654 11.696645 4.131092 26 C 3.742801 7.899322 9.661373 4.826413 6.834958 27 C 2.834351 6.492518 8.547594 4.827817 5.598412 28 C 4.877161 8.749861 10.577822 3.505768 7.930678 29 C 4.217639 7.498898 9.567463 3.506602 6.889073 30 C 5.070201 8.573690 10.537624 2.591244 7.957288 31 C 6.469863 9.704595 11.673160 1.157465 9.278302 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945202 2.741995 4.156930 9.416540 2.159467 34 H 4.039388 3.306868 3.916438 11.073491 2.190109 35 H 2.798505 5.294894 7.175592 9.317533 2.829825 36 H 4.063076 5.511919 6.989044 11.063076 2.770564 37 H 3.260636 6.391975 7.985925 10.147333 3.500255 38 H 3.785173 1.939527 4.073111 9.695251 1.941837 39 H 5.283148 3.548268 4.969622 11.525030 2.716206 40 H 7.563693 6.044637 5.772687 15.036536 4.718822 41 H 7.581044 5.292638 5.856670 13.993392 4.713444 42 H 6.381442 3.225870 2.149558 12.822549 4.015818 43 H 3.352698 7.361565 8.691932 7.729671 5.837560 44 H 7.104144 2.100440 2.149791 11.865759 4.966004 45 H 4.102070 8.321252 9.927638 5.627696 7.128940 46 H 2.454153 5.734836 7.876377 5.645876 4.812153 47 H 5.842131 9.705162 11.457023 3.487609 8.911051 48 H 4.846320 7.621507 9.752014 3.488862 7.211357 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906920 2.534532 3.630152 6.128947 5.435020 22 C 3.915956 4.588347 6.198473 4.752759 2.437038 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557897 7.046802 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702269 8.340923 6.600412 4.727599 27 C 5.221932 5.789666 7.053494 5.390222 4.121435 28 C 7.359265 7.823414 9.441742 7.676905 5.974099 29 C 6.582506 7.054543 8.321403 6.660271 5.505284 30 C 7.540191 7.980326 9.436518 7.705970 6.302365 31 C 8.919211 9.304575 10.739045 9.017135 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234387 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097121 2.872669 3.943436 6.407553 5.614296 43 H 4.949952 5.468403 7.200696 5.791726 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352825 6.887897 8.610008 6.898677 4.855080 46 H 4.569960 5.179339 6.204821 4.639605 3.714092 47 H 8.297607 8.730579 10.426651 8.647385 6.869668 48 H 7.045078 7.477016 8.566720 6.994230 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827459 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761337 4.310914 6.813595 4.518759 4.991487 22 C 6.653447 7.303321 1.365162 8.000744 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807562 1.474510 9.259003 9.174064 25 C 4.884929 4.335531 7.259159 5.552322 5.060299 26 C 9.119621 9.163916 2.508820 10.482836 10.526054 27 C 8.102193 7.584439 2.482817 9.406194 8.956640 28 C 10.312634 10.156692 3.777598 11.669493 11.532988 29 C 9.421292 8.751580 3.760971 10.708822 10.114371 30 C 10.451527 9.975829 4.268981 11.775851 11.350089 31 C 11.800747 11.197013 5.702743 13.111177 12.562366 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886230 4.123278 4.772272 4.158206 5.112106 35 H 4.556615 3.852614 4.095675 5.578575 5.003825 36 H 3.369192 3.012597 5.347121 4.151961 3.854506 37 H 4.537841 4.636414 4.297593 5.499077 5.579847 38 H 4.018976 2.901425 4.941881 5.074517 4.220423 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700258 4.808459 7.077982 4.385760 5.369812 43 H 7.572994 8.342651 2.208949 8.908588 9.588876 44 H 5.769254 4.883561 7.970894 6.332158 5.513935 45 H 9.243947 9.555120 2.738253 10.607662 10.889872 46 H 7.337914 6.623312 2.669538 8.598789 7.985553 47 H 11.244588 11.186991 4.651642 12.609336 12.561418 48 H 9.757917 8.831103 4.627893 10.992494 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059412 8.842050 0.000000 24 C 7.796845 2.536422 9.799525 0.000000 25 C 2.090657 7.685051 5.603402 7.941579 0.000000 26 C 8.857980 3.024203 11.097963 1.399388 9.079874 27 C 7.926463 3.767812 9.757187 1.398642 7.712001 28 C 9.884278 4.405457 12.201772 2.419770 9.892986 29 C 9.056030 4.948765 10.991068 2.419813 8.649411 30 C 9.976883 5.208548 12.156859 2.794630 9.699922 31 C 11.201774 6.618676 13.431969 4.228410 10.773490 32 H 4.947223 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839060 6.118456 4.637749 3.873898 34 H 2.645964 4.605466 5.097896 6.031641 4.138473 35 H 6.406647 4.861299 5.736621 4.900056 6.528372 36 H 6.159573 5.777533 4.329359 6.398920 6.583053 37 H 7.008455 4.625880 5.935976 5.362744 7.594564 38 H 3.697151 5.684936 5.120540 5.623558 3.160193 39 H 4.698346 7.295133 3.367642 7.440019 4.282999 40 H 5.025326 8.494580 2.159903 9.968123 6.297054 41 H 5.777245 9.439749 2.140102 9.853661 5.528269 42 H 1.080585 6.936310 5.163069 8.177382 3.149565 43 H 7.617140 1.079287 9.813011 2.940814 8.493907 44 H 3.135119 8.509974 6.189962 8.513128 1.080679 45 H 9.031676 2.727610 11.339834 2.159959 9.481512 46 H 7.302396 4.030906 8.852363 2.142500 6.975336 47 H 10.748530 5.065558 13.191730 3.402125 10.819531 48 H 9.362641 5.889200 11.143606 3.402376 8.723657 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518855 8.387845 33 H 5.731756 4.917663 6.823756 6.153599 7.008336 34 H 7.067685 6.470554 8.280216 7.775384 8.595850 35 H 6.224299 4.701939 7.166615 5.886410 7.024682 36 H 7.680945 6.375537 8.741113 7.614143 8.715063 37 H 6.504513 5.571567 7.605663 6.821205 7.746788 38 H 6.955608 5.255172 7.803160 6.327494 7.532608 39 H 8.826257 7.037818 9.711303 8.112427 9.396699 40 H 11.132479 10.224397 12.368125 11.554382 12.564776 41 H 11.230632 9.507912 12.165847 10.588794 11.876857 42 H 9.167905 8.470906 10.274666 9.656095 10.499829 43 H 2.913645 4.308263 4.247041 5.307084 5.284612 44 H 9.651618 8.133101 10.353582 8.948804 10.033926 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327278 3.265166 0.000000 34 H 9.959638 2.608904 1.777350 0.000000 35 H 8.271465 3.056879 4.254525 4.738789 0.000000 36 H 9.999289 2.498745 4.718844 4.533598 1.773681 37 H 9.061954 2.475384 4.855801 4.874971 1.772259 38 H 8.700266 4.038326 2.603664 3.470057 3.477679 39 H 10.548652 4.311492 4.531879 4.585639 3.549693 40 H 13.927019 4.477940 6.132911 4.635490 6.447296 41 H 13.026655 5.789063 6.596795 6.113126 5.568041 42 H 11.771216 4.910175 3.575962 2.545158 6.840907 43 H 6.623872 5.149573 4.681481 5.390033 5.915656 44 H 11.009852 6.969151 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939874 7.091043 6.682289 46 H 4.595034 5.574943 4.423440 5.960577 3.854194 47 H 2.673218 8.949866 7.714368 9.121511 8.182262 48 H 2.673265 8.047479 6.637840 8.294748 6.107467 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163259 4.707229 2.416139 0.000000 40 H 4.955244 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428786 7.184710 4.526899 5.369518 4.672756 43 H 6.811779 5.584847 6.680564 8.355613 9.334171 44 H 7.266025 8.341990 3.683774 4.666417 7.111652 45 H 7.984737 6.706454 7.484872 9.329378 11.167900 46 H 5.552091 4.969880 4.337176 6.019873 9.470262 47 H 9.723149 8.514014 8.835224 10.768344 13.269621 48 H 7.863716 7.240175 6.406094 8.085262 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484356 7.601741 0.000000 44 H 5.792650 4.165204 9.321240 0.000000 45 H 11.664991 9.218040 2.253664 10.135845 0.000000 46 H 8.490713 7.914130 4.778585 7.370206 4.288528 47 H 13.215804 11.090440 4.696738 11.287896 2.452412 48 H 10.533803 10.054255 6.327495 8.902375 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99617 -24.80034 -24.78905 -19.22265 -14.51070 Alpha occ. eigenvalues -- -14.44859 -14.41600 -14.41543 -14.40942 -10.36374 Alpha occ. eigenvalues -- -10.36010 -10.34743 -10.33966 -10.33791 -10.32118 Alpha occ. eigenvalues -- -10.31774 -10.31323 -10.31029 -10.31013 -10.30076 Alpha occ. eigenvalues -- -10.29520 -10.28962 -10.28881 -10.28773 -10.28342 Alpha occ. eigenvalues -- -10.28144 -10.28067 -10.28051 -10.27590 -10.27463 Alpha occ. eigenvalues -- -10.25184 -8.05865 -6.02347 -6.01962 -6.01678 Alpha occ. eigenvalues -- -1.31722 -1.30964 -1.18222 -1.11798 -1.06257 Alpha occ. eigenvalues -- -0.99987 -0.99765 -0.96535 -0.96413 -0.93923 Alpha occ. eigenvalues -- -0.90985 -0.89177 -0.88167 -0.85480 -0.84794 Alpha occ. eigenvalues -- -0.84709 -0.82741 -0.81005 -0.75224 -0.73472 Alpha occ. eigenvalues -- -0.71700 -0.71649 -0.71517 -0.70280 -0.68352 Alpha occ. eigenvalues -- -0.67654 -0.66302 -0.63981 -0.63483 -0.62175 Alpha occ. eigenvalues -- -0.61523 -0.61038 -0.59332 -0.58956 -0.57109 Alpha occ. eigenvalues -- -0.56575 -0.55867 -0.55035 -0.54599 -0.53980 Alpha occ. eigenvalues -- -0.53619 -0.52852 -0.52079 -0.51704 -0.51123 Alpha occ. eigenvalues -- -0.50786 -0.50425 -0.50209 -0.49841 -0.49422 Alpha occ. eigenvalues -- -0.48329 -0.47277 -0.46919 -0.45986 -0.45588 Alpha occ. eigenvalues -- -0.44460 -0.44256 -0.43806 -0.43333 -0.42997 Alpha occ. eigenvalues -- -0.42861 -0.42662 -0.42318 -0.41895 -0.41150 Alpha occ. eigenvalues -- -0.40132 -0.38998 -0.36638 -0.35907 -0.35546 Alpha occ. eigenvalues -- -0.35401 -0.34237 -0.33743 -0.33339 -0.32641 Alpha occ. eigenvalues -- -0.32045 -0.30470 -0.28062 Alpha virt. eigenvalues -- -0.02035 0.01772 0.03065 0.03424 0.04181 Alpha virt. eigenvalues -- 0.04797 0.06241 0.08791 0.09121 0.09707 Alpha virt. eigenvalues -- 0.13084 0.13507 0.14655 0.15423 0.16346 Alpha virt. eigenvalues -- 0.16873 0.17201 0.17865 0.18673 0.19465 Alpha virt. eigenvalues -- 0.19656 0.19873 0.19926 0.20565 0.21522 Alpha virt. eigenvalues -- 0.21852 0.22161 0.22511 0.23323 0.23714 Alpha virt. eigenvalues -- 0.24289 0.24942 0.25266 0.25807 0.26198 Alpha virt. eigenvalues -- 0.26526 0.27264 0.28032 0.28817 0.29867 Alpha virt. eigenvalues -- 0.30365 0.31011 0.31453 0.32282 0.33014 Alpha virt. eigenvalues -- 0.34328 0.35226 0.35637 0.35874 0.37559 Alpha virt. eigenvalues -- 0.38294 0.38503 0.39805 0.40710 0.41955 Alpha virt. eigenvalues -- 0.42754 0.43582 0.44136 0.45754 0.46148 Alpha virt. eigenvalues -- 0.48713 0.49243 0.50041 0.50613 0.53632 Alpha virt. eigenvalues -- 0.54194 0.54993 0.55337 0.56139 0.57121 Alpha virt. eigenvalues -- 0.57317 0.57515 0.57698 0.58343 0.59504 Alpha virt. eigenvalues -- 0.59539 0.59849 0.60139 0.60503 0.61793 Alpha virt. eigenvalues -- 0.61916 0.62392 0.62618 0.63623 0.63895 Alpha virt. eigenvalues -- 0.63972 0.64072 0.64668 0.65055 0.65638 Alpha virt. eigenvalues -- 0.66064 0.66232 0.67051 0.67705 0.67891 Alpha virt. eigenvalues -- 0.68704 0.70293 0.70519 0.70696 0.70914 Alpha virt. eigenvalues -- 0.71163 0.71642 0.71899 0.72064 0.73196 Alpha virt. eigenvalues -- 0.73963 0.75270 0.76134 0.76787 0.77797 Alpha virt. eigenvalues -- 0.78199 0.79145 0.79750 0.79976 0.81179 Alpha virt. eigenvalues -- 0.82132 0.82902 0.83631 0.83819 0.84305 Alpha virt. eigenvalues -- 0.84523 0.85192 0.85330 0.86009 0.86301 Alpha virt. eigenvalues -- 0.87068 0.87586 0.87846 0.88255 0.88724 Alpha virt. eigenvalues -- 0.89095 0.89433 0.89799 0.90923 0.91615 Alpha virt. eigenvalues -- 0.92193 0.92387 0.93096 0.93407 0.93835 Alpha virt. eigenvalues -- 0.94514 0.94994 0.95682 0.95982 0.97157 Alpha virt. eigenvalues -- 0.98114 0.99005 0.99613 1.00454 1.00928 Alpha virt. eigenvalues -- 1.01245 1.01721 1.03136 1.03800 1.04369 Alpha virt. eigenvalues -- 1.05036 1.05544 1.06285 1.07417 1.08667 Alpha virt. eigenvalues -- 1.09344 1.10796 1.11101 1.12762 1.14784 Alpha virt. eigenvalues -- 1.16153 1.17700 1.18594 1.19281 1.19969 Alpha virt. eigenvalues -- 1.20957 1.21620 1.22465 1.23078 1.23727 Alpha virt. eigenvalues -- 1.24602 1.25350 1.27149 1.27880 1.28643 Alpha virt. eigenvalues -- 1.29088 1.29631 1.31659 1.32588 1.33871 Alpha virt. eigenvalues -- 1.34230 1.34630 1.36429 1.36861 1.38519 Alpha virt. eigenvalues -- 1.39194 1.40134 1.40879 1.41772 1.42378 Alpha virt. eigenvalues -- 1.42566 1.43617 1.43965 1.44357 1.44772 Alpha virt. eigenvalues -- 1.45198 1.45624 1.46065 1.47248 1.47685 Alpha virt. eigenvalues -- 1.48829 1.49837 1.50251 1.50886 1.51920 Alpha virt. eigenvalues -- 1.52708 1.54119 1.54610 1.55679 1.56620 Alpha virt. eigenvalues -- 1.58067 1.58325 1.59207 1.59705 1.61294 Alpha virt. eigenvalues -- 1.63076 1.64558 1.66549 1.68871 1.69991 Alpha virt. eigenvalues -- 1.71272 1.72742 1.74444 1.75028 1.77045 Alpha virt. eigenvalues -- 1.78710 1.79880 1.81541 1.82066 1.82379 Alpha virt. eigenvalues -- 1.83101 1.83643 1.84551 1.84865 1.86653 Alpha virt. eigenvalues -- 1.87139 1.87421 1.87900 1.88443 1.88666 Alpha virt. eigenvalues -- 1.89019 1.89925 1.91872 1.92385 1.92935 Alpha virt. eigenvalues -- 1.93990 1.94843 1.95861 1.96753 1.97973 Alpha virt. eigenvalues -- 1.98546 1.99046 1.99162 2.00427 2.00484 Alpha virt. eigenvalues -- 2.01083 2.01121 2.02047 2.02776 2.03523 Alpha virt. eigenvalues -- 2.04100 2.04628 2.04966 2.05125 2.06940 Alpha virt. eigenvalues -- 2.07455 2.08029 2.09381 2.10612 2.11992 Alpha virt. eigenvalues -- 2.12465 2.13251 2.13615 2.14035 2.15211 Alpha virt. eigenvalues -- 2.15578 2.16849 2.17666 2.18362 2.19230 Alpha virt. eigenvalues -- 2.19503 2.20039 2.21476 2.22461 2.23123 Alpha virt. eigenvalues -- 2.24126 2.25016 2.26787 2.28187 2.29420 Alpha virt. eigenvalues -- 2.30023 2.30988 2.31631 2.32737 2.32991 Alpha virt. eigenvalues -- 2.34174 2.34427 2.34877 2.35247 2.37093 Alpha virt. eigenvalues -- 2.37266 2.38163 2.38248 2.39263 2.40344 Alpha virt. eigenvalues -- 2.41849 2.42398 2.42991 2.44204 2.45064 Alpha virt. eigenvalues -- 2.45614 2.47077 2.47377 2.48099 2.48377 Alpha virt. eigenvalues -- 2.49142 2.51178 2.52394 2.52847 2.53856 Alpha virt. eigenvalues -- 2.55010 2.55818 2.56080 2.56868 2.57089 Alpha virt. eigenvalues -- 2.57795 2.59742 2.60469 2.60976 2.63005 Alpha virt. eigenvalues -- 2.63876 2.64240 2.65051 2.65710 2.65894 Alpha virt. eigenvalues -- 2.66193 2.66856 2.67475 2.68265 2.68721 Alpha virt. eigenvalues -- 2.68987 2.71216 2.72655 2.73193 2.73693 Alpha virt. eigenvalues -- 2.74788 2.75460 2.76049 2.76667 2.77311 Alpha virt. eigenvalues -- 2.79109 2.79971 2.82131 2.83055 2.83629 Alpha virt. eigenvalues -- 2.84288 2.85459 2.86596 2.87649 2.89373 Alpha virt. eigenvalues -- 2.90430 2.91257 2.91630 2.93822 2.96186 Alpha virt. eigenvalues -- 2.97202 2.98798 2.98939 3.00900 3.01714 Alpha virt. eigenvalues -- 3.03623 3.05361 3.08620 3.11458 3.12290 Alpha virt. eigenvalues -- 3.13468 3.13953 3.16023 3.17557 3.19658 Alpha virt. eigenvalues -- 3.20945 3.25546 3.26162 3.27049 3.27281 Alpha virt. eigenvalues -- 3.30989 3.32624 3.33573 3.37846 3.39037 Alpha virt. eigenvalues -- 3.43362 3.43628 3.46286 3.47859 3.52616 Alpha virt. eigenvalues -- 3.54110 3.54795 3.55262 3.56943 3.59361 Alpha virt. eigenvalues -- 3.61318 3.62846 3.64189 3.85121 3.86225 Alpha virt. eigenvalues -- 3.91599 4.02527 4.08746 4.11628 4.13217 Alpha virt. eigenvalues -- 4.14580 4.15851 4.20024 4.20470 4.21294 Alpha virt. eigenvalues -- 4.23147 4.24881 4.28195 4.34128 4.37844 Alpha virt. eigenvalues -- 4.41732 4.43171 4.47211 4.48834 4.49078 Alpha virt. eigenvalues -- 4.49936 4.54304 4.58644 4.64806 4.70081 Alpha virt. eigenvalues -- 4.70269 4.81853 4.92775 4.97713 5.36087 Alpha virt. eigenvalues -- 5.75784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.372035 -0.000084 -0.000000 0.000010 0.000030 -0.088340 2 F -0.000084 9.093012 -0.000001 0.000016 -0.000438 -0.000001 3 F -0.000000 -0.000001 9.075160 0.000000 -0.000000 -0.000000 4 O 0.000010 0.000016 0.000000 8.226003 -0.005482 0.003424 5 N 0.000030 -0.000438 -0.000000 -0.005482 6.687319 0.000013 6 N -0.088340 -0.000001 -0.000000 0.003424 0.000013 6.864274 7 N -0.000001 -0.000003 -0.000000 -0.019443 0.272008 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.076380 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002102 0.001781 0.000000 0.227436 -0.035417 -0.003004 11 C -0.059197 -0.007567 -0.000000 -0.061414 0.003475 -0.060317 12 C 0.002685 -0.004616 -0.000000 -0.042387 0.240804 -0.003692 13 C -0.000160 -0.061302 0.000023 -0.054588 -0.008188 0.000057 14 C 0.002815 0.000101 -0.000000 -0.003493 -0.000076 -0.006535 15 C 0.307650 0.000007 0.000000 -0.003449 0.000318 0.462442 16 C -0.000073 0.281362 0.003392 0.003144 -0.000316 -0.000000 17 C 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-0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000184 0.359649 0.006034 -0.000008 20 C 0.000002 -0.000063 -0.030976 0.005750 0.370929 0.000002 21 C 0.000000 0.001238 0.000001 0.000001 -0.000000 0.392939 22 C -0.000068 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003249 -0.029960 -0.034837 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000618 0.000011 -0.000000 0.000000 0.004936 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 -0.004345 -0.000189 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000000 0.000597 -0.000020 -0.000000 -0.000000 -0.000030 34 H -0.000006 0.000076 -0.000041 0.000000 0.000000 0.001789 35 H -0.028098 -0.000156 0.000044 0.000000 -0.000000 -0.000000 36 H -0.027837 -0.000050 0.000043 -0.000001 -0.000002 -0.000000 37 H 0.586865 0.000003 0.000008 -0.000000 0.000000 0.000000 38 H 0.000003 0.357045 -0.000141 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000141 0.560019 0.000009 -0.005005 0.000000 40 H -0.000000 -0.000000 0.000009 0.549136 -0.000111 0.000003 41 H 0.000000 0.000001 -0.005005 -0.000111 0.563632 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.497100 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000036 -0.000002 -0.000000 -0.000000 -0.000115 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 -0.029753 0.000000 0.000001 0.000137 -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 0.000005 0.000000 0.000322 -0.000000 -0.000000 5 N 0.000000 0.004955 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004317 -0.000000 -0.000002 0.018233 0.000001 -0.000003 7 N 0.000000 -0.047161 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040261 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000001 0.000536 0.000523 10 C 0.000000 0.000004 -0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000069 0.000000 0.000000 12 C 0.000000 -0.000135 0.000000 -0.000001 -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 0.000001 -0.000000 -0.000000 15 C 0.002020 -0.000000 -0.000000 -0.000417 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.003766 0.000000 -0.012002 -0.011832 -0.000176 -0.000176 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 0.005564 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.361325 -0.000000 0.004792 0.000686 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007409 0.000000 -0.034324 -0.041262 0.002774 0.003062 25 C 0.000000 0.402835 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002718 -0.000000 0.371176 0.004949 -0.028650 0.000557 27 C -0.000240 0.000000 0.005048 0.374206 0.000605 -0.028898 28 C 0.000125 0.000000 -0.033975 0.000468 0.377490 0.004179 29 C 0.000004 -0.000000 0.000543 -0.036480 0.004115 0.378313 30 C -0.000001 -0.000000 0.003559 0.003827 -0.040775 -0.041887 31 C 0.000000 0.000000 -0.000223 -0.000204 -0.005969 -0.006134 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000023 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 0.000165 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000036 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000115 -0.000000 -0.000000 0.000000 0.000000 43 H 0.500175 -0.000000 0.001801 -0.000011 -0.000001 0.000000 44 H -0.000000 0.529171 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001801 -0.000000 0.576918 -0.000136 -0.004823 0.000015 46 H -0.000011 -0.000000 -0.000136 0.560027 0.000014 -0.004836 47 H -0.000001 0.000000 -0.004823 0.000014 0.558363 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004836 -0.000138 0.559563 Mulliken charges: 1 1 S 0.252752 2 F -0.297820 3 F -0.295248 4 O -0.587710 5 N -0.259112 6 N -0.453654 7 N -0.319537 8 N -0.491964 9 N -0.496406 10 C 0.244566 11 C -0.100682 12 C -0.072074 13 C 0.021145 14 C -0.311279 15 C 0.060074 16 C 0.313251 17 C -0.129154 18 C 0.246522 19 C -0.195438 20 C -0.148267 21 C 0.275858 22 C -0.341941 23 C 0.348304 24 C 0.091849 25 C 0.221795 26 C -0.137180 27 C -0.128810 28 C -0.095062 29 C -0.088896 30 C 0.078941 31 C 0.231325 32 H 0.126246 33 H 0.167728 34 H 0.155031 35 H 0.136328 36 H 0.116251 37 H 0.116037 38 H 0.336765 39 H 0.128688 40 H 0.141760 41 H 0.128967 42 H 0.169854 43 H 0.168736 44 H 0.145163 45 H 0.121632 46 H 0.132183 47 H 0.136629 48 H 0.135859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.252752 2 F -0.297820 3 F -0.295248 4 O -0.250945 5 N -0.259112 6 N -0.453654 7 N -0.319537 8 N -0.491964 9 N -0.496406 10 C 0.244566 11 C 0.025564 12 C 0.250685 13 C 0.021145 14 C 0.057336 15 C 0.060074 16 C 0.313251 17 C -0.000466 18 C 0.246522 19 C -0.053679 20 C -0.019300 21 C 0.445712 22 C -0.173206 23 C 0.348304 24 C 0.091849 25 C 0.366957 26 C -0.015548 27 C 0.003372 28 C 0.041567 29 C 0.046963 30 C 0.078941 31 C 0.231325 Electronic spatial extent (au): = 17389.9357 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0768 Y= -3.2054 Z= 5.2721 Tot= 7.9903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0231 YY= -190.6202 ZZ= -167.1895 XY= -5.5648 XZ= 25.2940 YZ= -5.8492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4122 YY= 11.9907 ZZ= 35.4214 XY= -5.5648 XZ= 25.2940 YZ= -5.8492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -600.6628 YYY= 8.2996 ZZZ= -37.9923 XYY= 14.0029 XXY= -142.5511 XXZ= 220.9190 XZZ= -28.1540 YZZ= 16.2763 YYZ= -36.5426 XYZ= 23.7069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25530.2514 YYYY= -3038.8359 ZZZZ= -1938.4544 XXXY= -749.2632 XXXZ= 1610.0408 YYYX= 366.4431 YYYZ= 46.9319 ZZZX= 24.7280 ZZZY= 156.3618 XXYY= -3890.6563 XXZZ= -3384.7046 YYZZ= -815.2926 XXYZ= 91.1833 YYXZ= 57.5574 ZZXY= -48.7456 N-N= 3.094298925161D+03 E-N=-1.038904848432D+04 KE= 1.781597693075D+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=n-octanol)\\gaussian input\\0,1\S ,0.7480055459,-1.7420779137,2.5649550449\F,-3.5440923931,-1.0963265208 ,1.7420610383\F,-7.012064826,-1.0954585811,-1.3963064251\O,-0.86523504 29,0.2592762378,-1.2777072792\N,-2.1158760563,2.0413805434,0.698021005 \N,1.5414449306,-1.0275920985,0.2414503141\N,-1.8252164949,2.732967739 6,-0.4285417677\N,-3.4665771451,3.760629338,0.7153730284\N,8.631472851 2,0.9890502522,-1.6463146772\C,-1.5545655956,-0.2220077864,-0.14739487 99\C,-0.8911073791,-1.5736236443,0.2590803555\C,-1.4188675201,0.803648 2201,1.0011785422\C,-3.0341246681,-0.4591850961,-0.4798927979\C,-0.807 3922837,-2.5337126721,-0.9314554462\C,0.4748040097,-1.3988641493,0.874 0534914\C,-3.958745442,-0.882454054,0.4704038874\C,-3.5204011909,-0.26 24075277,-1.7712175696\C,2.6473279018,-0.984033981,1.0664862467\C,-5.2 951531721,-1.1039684317,0.1980625263\C,-4.8549192005,-0.4715011497,-2. 0974064689\C,-3.0968313751,2.6687417405,1.3613427177\C,2.4037784746,-1 .3383030241,2.3621887104\C,-5.7191286674,-0.888641912,-1.1016276856\C, 3.9434644519,-0.5688110572,0.4992111382\C,-2.6629049592,3.7511803969,- 0.3738469304\C,5.1240813614,-0.6278608554,1.2481736485\C,4.0022333161, -0.1028335596,-0.8182145739\C,6.3304818481,-0.2278267058,0.7021013403\ C,5.2041787165,0.2988387283,-1.3751633918\C,6.3755620402,0.2388829386, -0.6154592511\C,7.6237152563,0.6538084639,-1.1861385443\H,-1.536246184 8,-2.0136964778,1.0231756726\H,-0.3615950484,1.0304026245,1.1455036673 \H,-1.8330083963,0.4146327031,1.9295585931\H,-0.1495780555,-2.12652610 53,-1.6987594951\H,-1.7951464053,-2.6985818005,-1.3658889475\H,-0.4103 834844,-3.4979056829,-0.6068808667\H,-1.0568644817,1.2132711369,-1.356 9403378\H,-2.8213969568,0.0561800069,-2.5339246986\H,-5.9759266106,-1. 4317387322,0.9730488911\H,-5.2244232645,-0.3167802306,-3.103696116\H,- 3.4992029276,2.3035016996,2.295345666\H,3.0899512327,-1.3790854844,3.1 942730288\H,-2.6890871228,4.5088284233,-1.1440104077\H,5.1081363379,-0 .9957703006,2.2674498871\H,3.0892811204,-0.0590696558,-1.3983766218\H, 7.2396433137,-0.2779628679,1.2898232391\H,5.2400976421,0.6602068652,-2 .3963755003\\Version=ES64L-G16RevA.03\HF=-1794.7757628\RMSD=5.331e-09\ RMSF=1.590e-06\Dipole=-1.997376,-1.2611169,2.0742097\Quadrupole=-35.24 97846,8.9148198,26.3349648,-4.1373276,18.8054829,-4.3487099\PG=C01 [X( C22H17F2N5O1S1)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 2 days 3 hours 30 minutes 10.9 seconds. Elapsed time: 0 days 12 hours 53 minutes 22.7 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 12 17:15:39 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-120726.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7480055459,-1.7420779137,2.5649550449 F,0,-3.5440923931,-1.0963265208,1.7420610383 F,0,-7.012064826,-1.0954585811,-1.3963064251 O,0,-0.8652350429,0.2592762378,-1.2777072792 N,0,-2.1158760563,2.0413805434,0.698021005 N,0,1.5414449306,-1.0275920985,0.2414503141 N,0,-1.8252164949,2.7329677396,-0.4285417677 N,0,-3.4665771451,3.760629338,0.7153730284 N,0,8.6314728512,0.9890502522,-1.6463146772 C,0,-1.5545655956,-0.2220077864,-0.1473948799 C,0,-0.8911073791,-1.5736236443,0.2590803555 C,0,-1.4188675201,0.8036482201,1.0011785422 C,0,-3.0341246681,-0.4591850961,-0.4798927979 C,0,-0.8073922837,-2.5337126721,-0.9314554462 C,0,0.4748040097,-1.3988641493,0.8740534914 C,0,-3.958745442,-0.882454054,0.4704038874 C,0,-3.5204011909,-0.2624075277,-1.7712175696 C,0,2.6473279018,-0.984033981,1.0664862467 C,0,-5.2951531721,-1.1039684317,0.1980625263 C,0,-4.8549192005,-0.4715011497,-2.0974064689 C,0,-3.0968313751,2.6687417405,1.3613427177 C,0,2.4037784746,-1.3383030241,2.3621887104 C,0,-5.7191286674,-0.888641912,-1.1016276856 C,0,3.9434644519,-0.5688110572,0.4992111382 C,0,-2.6629049592,3.7511803969,-0.3738469304 C,0,5.1240813614,-0.6278608554,1.2481736485 C,0,4.0022333161,-0.1028335596,-0.8182145739 C,0,6.3304818481,-0.2278267058,0.7021013403 C,0,5.2041787165,0.2988387283,-1.3751633918 C,0,6.3755620402,0.2388829386,-0.6154592511 C,0,7.6237152563,0.6538084639,-1.1861385443 H,0,-1.5362461848,-2.0136964778,1.0231756726 H,0,-0.3615950484,1.0304026245,1.1455036673 H,0,-1.8330083963,0.4146327031,1.9295585931 H,0,-0.1495780555,-2.1265261053,-1.6987594951 H,0,-1.7951464053,-2.6985818005,-1.3658889475 H,0,-0.4103834844,-3.4979056829,-0.6068808667 H,0,-1.0568644817,1.2132711369,-1.3569403378 H,0,-2.8213969568,0.0561800069,-2.5339246986 H,0,-5.9759266106,-1.4317387322,0.9730488911 H,0,-5.2244232645,-0.3167802306,-3.103696116 H,0,-3.4992029276,2.3035016996,2.295345666 H,0,3.0899512327,-1.3790854844,3.1942730288 H,0,-2.6890871228,4.5088284233,-1.1440104077 H,0,5.1081363379,-0.9957703006,2.2674498871 H,0,3.0892811204,-0.0590696558,-1.3983766218 H,0,7.2396433137,-0.2779628679,1.2898232391 H,0,5.2400976421,0.6602068652,-2.3963755003 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7469 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7163 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3545 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3421 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4087 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9763 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3535 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4525 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3401 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2945 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3804 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3196 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3214 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3537 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1575 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5596 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) 1.5081 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0909 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0885 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3918 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3938 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0896 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) 1.3817 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3896 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0825 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3652 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4745 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3839 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0824 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3829 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) 1.0793 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.3994 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.3986 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0807 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3833 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0838 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3843 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0826 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.3985 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0837 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3975 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0839 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4338 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.4443 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.6334 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.4039 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2678 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3076 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.153 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.9109 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7945 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2807 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0589 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5286 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1225 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4275 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.3711 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.3398 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.0258 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2696 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.8815 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.8676 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.2351 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.6043 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.395 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4574 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.741 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2971 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.281 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6471 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.01 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3424 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.2489 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7658 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.0151 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8121 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6483 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2937 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.6099 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.903 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.4672 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.055 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1165 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8285 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.0918 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.9716 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.935 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5917 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.8918 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.5159 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1586 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0481 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7932 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4574 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6157 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9268 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4675 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8318 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6998 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1995 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8884 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9111 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.512 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3671 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1209 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5887 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.5469 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.8643 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.5577 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.7884 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6536 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8159 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3496 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8333 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8062 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8698 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3239 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.77 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2751 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9547 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7783 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3052 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9165 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.9647 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9752 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0601 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9775 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9749 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3747 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.8366 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2551 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.433 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -161.2207 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.968 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 79.5406 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.4987 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.0086 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.1298 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.5975 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.4092 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.0223 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.2504 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.2572 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.2478 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.9344 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -178.5595 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.7539 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3819 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.7614 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1812 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5551 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2639 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9218 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3801 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.9483 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4079 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.7817 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.2625 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.9844 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.6666 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.8297 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.5828 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.7661 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.6811 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.072 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.723 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.9539 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.569 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.0004 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.5756 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 64.9015 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.5299 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.6503 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.1732 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.3954 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.2877 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.987 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.7809 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.9445 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.5581 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.7166 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.4774 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.0178 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.7138 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.5262 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.9785 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.2825 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.6908 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.814 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.882 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 111.4051 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -70.3255 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.5543 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 54.7152 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -5.3751 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 172.8943 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0208 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.9697 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.7166 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2323 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9408 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4139 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1988 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.328 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8572 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1519 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0926 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8983 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0326 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9623 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4852 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4445 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1039 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.552 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8166 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.1606 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -173.7253 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 6.314 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 6.5731 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -173.3876 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9931 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0915 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0023 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9177 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9652 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1201 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1039 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8108 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.6707 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.7476 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.2903 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.2915 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.7334 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1648 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.2284 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.8734 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.1589 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9536 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.4291 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.3657 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0362 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8951 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.933 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0017 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0382 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9595 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7572 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1641 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0991 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9796 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9694 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0481 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 0.748006 -1.742078 2.564955 2 9 0 -3.544092 -1.096327 1.742061 3 9 0 -7.012065 -1.095459 -1.396306 4 8 0 -0.865235 0.259276 -1.277707 5 7 0 -2.115876 2.041381 0.698021 6 7 0 1.541445 -1.027592 0.241450 7 7 0 -1.825216 2.732968 -0.428542 8 7 0 -3.466577 3.760629 0.715373 9 7 0 8.631473 0.989050 -1.646315 10 6 0 -1.554566 -0.222008 -0.147395 11 6 0 -0.891107 -1.573624 0.259080 12 6 0 -1.418868 0.803648 1.001179 13 6 0 -3.034125 -0.459185 -0.479893 14 6 0 -0.807392 -2.533713 -0.931455 15 6 0 0.474804 -1.398864 0.874053 16 6 0 -3.958745 -0.882454 0.470404 17 6 0 -3.520401 -0.262408 -1.771218 18 6 0 2.647328 -0.984034 1.066486 19 6 0 -5.295153 -1.103968 0.198063 20 6 0 -4.854919 -0.471501 -2.097406 21 6 0 -3.096831 2.668742 1.361343 22 6 0 2.403778 -1.338303 2.362189 23 6 0 -5.719129 -0.888642 -1.101628 24 6 0 3.943464 -0.568811 0.499211 25 6 0 -2.662905 3.751180 -0.373847 26 6 0 5.124081 -0.627861 1.248174 27 6 0 4.002233 -0.102834 -0.818215 28 6 0 6.330482 -0.227827 0.702101 29 6 0 5.204179 0.298839 -1.375163 30 6 0 6.375562 0.238883 -0.615459 31 6 0 7.623715 0.653808 -1.186139 32 1 0 -1.536246 -2.013696 1.023176 33 1 0 -0.361595 1.030403 1.145504 34 1 0 -1.833008 0.414633 1.929559 35 1 0 -0.149578 -2.126526 -1.698759 36 1 0 -1.795146 -2.698582 -1.365889 37 1 0 -0.410383 -3.497906 -0.606881 38 1 0 -1.056864 1.213271 -1.356940 39 1 0 -2.821397 0.056180 -2.533925 40 1 0 -5.975927 -1.431739 0.973049 41 1 0 -5.224423 -0.316780 -3.103696 42 1 0 -3.499203 2.303502 2.295346 43 1 0 3.089951 -1.379085 3.194273 44 1 0 -2.689087 4.508828 -1.144010 45 1 0 5.108136 -0.995770 2.267450 46 1 0 3.089281 -0.059070 -1.398377 47 1 0 7.239643 -0.277963 1.289823 48 1 0 5.240098 0.660207 -2.396376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417720 0.000000 3 F 8.736613 4.677198 0.000000 4 O 4.623204 4.258279 6.295466 0.000000 5 N 5.099198 3.602086 6.180504 2.939983 0.000000 6 N 2.557090 5.302758 8.709155 3.123456 4.796149 7 N 5.967288 4.725415 6.518958 2.786000 1.353484 8 N 7.173803 4.964888 6.372697 4.795709 2.186438 9 N 9.345743 12.809148 15.783788 9.531836 11.050286 10 C 3.869017 2.879704 5.666303 1.408693 2.480469 11 C 2.834101 3.076585 6.358857 2.392051 3.842002 12 C 3.690726 2.945402 6.374825 2.407524 1.452483 13 C 5.022093 2.367086 4.131424 2.420078 2.912643 14 C 3.907791 4.086967 6.386127 2.814964 5.029791 15 C 1.746878 4.122680 7.829419 3.029061 4.310208 16 C 5.222988 1.354544 3.585071 3.732191 3.463638 17 C 6.261878 3.610971 3.609189 2.750566 3.657495 18 C 2.535245 6.229181 9.969034 4.402177 5.654822 19 C 6.521436 2.334567 2.343047 4.864207 4.500109 20 C 7.398969 4.104898 2.352476 4.138058 4.650951 21 C 5.973842 3.810607 6.091214 4.213090 1.340094 22 C 1.716314 5.985004 10.141172 5.146606 5.883791 23 C 7.483048 3.586151 1.342122 4.990892 4.980682 24 C 3.981810 7.608315 11.130767 5.192953 6.600624 25 C 7.102588 5.362078 6.591701 4.030133 2.090827 26 C 4.703768 8.694862 12.429721 6.560411 7.735923 27 C 4.972219 8.030509 11.074035 4.902500 6.657919 28 C 6.076777 9.967097 13.534388 7.478987 8.745872 29 C 6.288669 9.391263 12.295573 6.070325 7.804982 30 C 6.760816 10.283007 13.476600 7.271047 8.779450 31 C 8.190626 11.677211 14.741444 8.498607 10.016739 32 H 2.769236 2.321596 6.056537 3.303138 4.109178 33 H 3.306464 3.873906 7.430265 2.592343 2.073600 34 H 3.422976 2.290406 6.337537 3.353696 2.059856 35 H 4.374096 4.941992 6.946100 2.526164 5.194452 36 H 4.778499 3.909653 5.457762 3.101844 5.179752 37 H 3.805961 4.594044 7.069451 3.843607 5.940973 38 H 5.231912 4.596124 6.387190 0.976271 2.455634 39 H 6.478653 4.487161 4.492454 2.333645 3.858012 40 H 6.916772 2.572489 2.607779 5.834775 5.199826 41 H 8.356733 5.187732 2.591753 4.761155 5.447664 42 H 5.871813 3.444847 6.125473 4.887060 2.129260 43 H 2.452043 6.797015 11.099756 6.190827 6.710551 44 H 8.040141 6.362248 7.082360 4.626338 3.132084 45 H 4.433534 8.668749 12.662240 7.058643 7.992105 46 H 4.901233 7.412145 10.154373 3.969144 5.991697 47 H 6.775762 10.824195 14.525659 8.518796 9.656880 48 H 7.110884 9.867830 12.417648 6.219908 8.098968 6 7 8 9 10 6 N 0.000000 7 N 5.091671 0.000000 8 N 6.944923 2.249154 0.000000 9 N 7.609139 10.670828 12.634161 0.000000 10 C 3.222646 2.980633 4.501284 10.366716 0.000000 11 C 2.493145 4.460058 5.941002 10.043772 1.559572 12 C 3.562875 2.435466 3.608121 10.394851 1.545835 13 C 4.666825 3.413786 4.407098 11.812878 1.534895 14 C 3.026738 5.387654 7.028659 10.100151 2.552841 15 C 1.294509 4.904986 6.494616 8.864854 2.558650 16 C 5.506867 4.293172 4.675517 12.903357 2.568647 17 C 5.500784 3.694415 4.729784 12.216783 2.550087 18 C 1.380420 6.004570 7.746931 6.860200 4.439606 19 C 6.837162 5.211063 5.222606 14.203287 3.858651 20 C 6.833225 4.715170 5.267841 13.572747 3.841500 21 C 6.035781 2.196546 1.321441 12.223767 3.607119 22 C 2.310345 6.499832 7.948093 7.763301 4.817947 23 C 7.385059 5.360192 5.476422 14.483169 4.324182 24 C 2.458987 6.711196 8.584841 5.385874 5.546774 25 C 6.394671 1.319648 1.353654 11.696645 4.131092 26 C 3.742801 7.899322 9.661373 4.826413 6.834958 27 C 2.834351 6.492518 8.547594 4.827817 5.598412 28 C 4.877161 8.749861 10.577822 3.505768 7.930678 29 C 4.217639 7.498898 9.567463 3.506602 6.889073 30 C 5.070201 8.573690 10.537624 2.591244 7.957288 31 C 6.469863 9.704595 11.673160 1.157465 9.278302 32 H 3.325008 4.972103 6.096209 10.932757 2.140262 33 H 2.945202 2.741995 4.156930 9.416540 2.159467 34 H 4.039388 3.306868 3.916438 11.073491 2.190109 35 H 2.798505 5.294894 7.175592 9.317533 2.829825 36 H 4.063076 5.511919 6.989044 11.063076 2.770564 37 H 3.260636 6.391975 7.985925 10.147333 3.500255 38 H 3.785173 1.939527 4.073111 9.695251 1.941837 39 H 5.283148 3.548268 4.969622 11.525030 2.716206 40 H 7.563693 6.044637 5.772687 15.036536 4.718822 41 H 7.581044 5.292638 5.856670 13.993392 4.713444 42 H 6.381442 3.225870 2.149558 12.822549 4.015818 43 H 3.352698 7.361565 8.691932 7.729671 5.837560 44 H 7.104144 2.100440 2.149791 11.865759 4.966004 45 H 4.102070 8.321252 9.927638 5.627696 7.128940 46 H 2.454153 5.734836 7.876377 5.645876 4.812153 47 H 5.842131 9.705162 11.457023 3.487609 8.911051 48 H 4.846320 7.621507 9.752014 3.488862 7.211357 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525981 2.529303 0.000000 14 C 1.531716 3.904735 3.076672 0.000000 15 C 1.508127 2.907441 3.876693 2.488327 0.000000 16 C 3.151631 3.094454 1.391813 3.823989 4.481738 17 C 3.571356 3.638557 1.393810 3.636543 4.924496 18 C 3.676961 4.442299 5.911485 4.281164 2.220129 19 C 4.429438 4.394268 2.446961 4.843550 5.816901 20 C 4.741256 4.799342 2.435528 4.689844 6.172157 21 C 4.906920 2.534532 3.630152 6.128947 5.435020 22 C 3.915956 4.588347 6.198473 4.752759 2.437038 23 C 5.062659 5.077193 2.789307 5.182699 6.521384 24 C 4.943723 5.557897 7.046802 5.336505 3.586238 25 C 5.647424 3.482279 4.228029 6.576757 6.158363 26 C 6.168895 6.702269 8.340923 6.600412 4.727599 27 C 5.221932 5.789666 7.053494 5.390222 4.121435 28 C 7.359265 7.823414 9.441742 7.676905 5.974099 29 C 6.582506 7.054543 8.321403 6.660271 5.505284 30 C 7.540191 7.980326 9.436518 7.705970 6.302365 31 C 8.919211 9.304575 10.739045 9.017135 7.717823 32 H 1.092570 2.819875 2.630468 2.149937 2.108217 33 H 2.801264 1.090904 3.464563 4.149146 2.583522 34 H 2.762397 1.088455 2.830494 4.234387 3.119112 35 H 2.165341 4.181708 3.547714 1.089622 2.745671 36 H 2.173325 4.243844 2.708312 1.091592 3.443731 37 H 2.164219 4.701730 4.016711 1.092077 2.717112 38 H 3.225799 2.420653 2.734206 3.779307 3.761196 39 H 3.766053 3.875920 2.128356 3.651255 4.959477 40 H 5.136659 5.075878 3.422148 5.617404 6.451574 41 H 5.627215 5.708556 3.420823 5.398480 7.033818 42 H 5.097121 2.872669 3.943436 6.407553 5.614296 43 H 4.949952 5.468403 7.200696 5.791726 3.496113 44 H 6.495969 4.465832 5.024068 7.292691 6.998830 45 H 6.352825 6.887897 8.610008 6.898677 4.855080 46 H 4.569960 5.179339 6.204821 4.639605 3.714092 47 H 8.297607 8.730579 10.426651 8.647385 6.869668 48 H 7.045078 7.477016 8.566720 6.994230 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.366743 0.000000 18 C 6.633690 6.827459 0.000000 19 C 1.381747 2.781373 7.990716 0.000000 20 C 2.750574 1.389625 8.158224 2.421363 0.000000 21 C 3.761337 4.310914 6.813595 4.518759 4.991487 22 C 6.653447 7.303321 1.365162 8.000744 8.563179 23 C 2.360142 2.382210 8.643345 1.383949 1.382910 24 C 7.908484 7.807562 1.474510 9.259003 9.174064 25 C 4.884929 4.335531 7.259159 5.552322 5.060299 26 C 9.119621 9.163916 2.508820 10.482836 10.526054 27 C 8.102193 7.584439 2.482817 9.406194 8.956640 28 C 10.312634 10.156692 3.777598 11.669493 11.532988 29 C 9.421292 8.751580 3.760971 10.708822 10.114371 30 C 10.451527 9.975829 4.268981 11.775851 11.350089 31 C 11.800747 11.197013 5.702743 13.111177 12.562366 32 H 2.730159 3.848703 4.308639 3.954466 4.809365 33 H 4.129682 4.489619 3.621853 5.458313 5.741267 34 H 2.886230 4.123278 4.772272 4.158206 5.112106 35 H 4.556615 3.852614 4.095675 5.578575 5.003825 36 H 3.369192 3.012597 5.347121 4.151961 3.854506 37 H 4.537841 4.636414 4.297593 5.499077 5.579847 38 H 4.018976 2.901425 4.941881 5.074517 4.220423 39 H 3.346728 1.082510 6.629627 3.863828 2.145742 40 H 2.150206 3.863669 8.635374 1.082354 3.406818 41 H 3.833552 2.163827 8.933091 3.395037 1.083093 42 H 3.700258 4.808459 7.077982 4.385760 5.369812 43 H 7.572994 8.342651 2.208949 8.908588 9.588876 44 H 5.769254 4.883561 7.970894 6.332158 5.513935 45 H 9.243947 9.555120 2.738253 10.607662 10.889872 46 H 7.337914 6.623312 2.669538 8.598789 7.985553 47 H 11.244588 11.186991 4.651642 12.609336 12.561418 48 H 9.757917 8.831103 4.627893 10.992494 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.878576 0.000000 23 C 5.059412 8.842050 0.000000 24 C 7.796845 2.536422 9.799525 0.000000 25 C 2.090657 7.685051 5.603402 7.941579 0.000000 26 C 8.857980 3.024203 11.097963 1.399388 9.079874 27 C 7.926463 3.767812 9.757187 1.398642 7.712001 28 C 9.884278 4.405457 12.201772 2.419770 9.892986 29 C 9.056030 4.948765 10.991068 2.419813 8.649411 30 C 9.976883 5.208548 12.156859 2.794630 9.699922 31 C 11.201774 6.618676 13.431969 4.228410 10.773490 32 H 4.947223 4.215793 4.824629 5.691174 6.037784 33 H 3.195663 3.839060 6.118456 4.637749 3.873898 34 H 2.645964 4.605466 5.097896 6.031641 4.138473 35 H 6.406647 4.861299 5.736621 4.900056 6.528372 36 H 6.159573 5.777533 4.329359 6.398920 6.583053 37 H 7.008455 4.625880 5.935976 5.362744 7.594564 38 H 3.697151 5.684936 5.120540 5.623558 3.160193 39 H 4.698346 7.295133 3.367642 7.440019 4.282999 40 H 5.025326 8.494580 2.159903 9.968123 6.297054 41 H 5.777245 9.439749 2.140102 9.853661 5.528269 42 H 1.080585 6.936310 5.163069 8.177382 3.149565 43 H 7.617140 1.079287 9.813011 2.940814 8.493907 44 H 3.135119 8.509974 6.189962 8.513128 1.080679 45 H 9.031676 2.727610 11.339834 2.159959 9.481512 46 H 7.302396 4.030906 8.852363 2.142500 6.975336 47 H 10.748530 5.065558 13.191730 3.402125 10.819531 48 H 9.362641 5.889200 11.143606 3.402376 8.723657 26 27 28 29 30 26 C 0.000000 27 C 2.409182 0.000000 28 C 1.383338 2.783474 0.000000 29 C 2.783359 1.384271 2.420943 0.000000 30 C 2.406362 2.406360 1.398505 1.397456 0.000000 31 C 3.717085 3.717930 2.452587 2.452731 1.433780 32 H 6.806697 6.141406 8.073279 7.518855 8.387845 33 H 5.731756 4.917663 6.823756 6.153599 7.008336 34 H 7.067685 6.470554 8.280216 7.775384 8.595850 35 H 6.224299 4.701939 7.166615 5.886410 7.024682 36 H 7.680945 6.375537 8.741113 7.614143 8.715063 37 H 6.504513 5.571567 7.605663 6.821205 7.746788 38 H 6.955608 5.255172 7.803160 6.327494 7.532608 39 H 8.826257 7.037818 9.711303 8.112427 9.396699 40 H 11.132479 10.224397 12.368125 11.554382 12.564776 41 H 11.230632 9.507912 12.165847 10.588794 11.876857 42 H 9.167905 8.470906 10.274666 9.656095 10.499829 43 H 2.913645 4.308263 4.247041 5.307084 5.284612 44 H 9.651618 8.133101 10.353582 8.948804 10.033926 45 H 1.083760 3.397305 2.129362 3.867023 3.382588 46 H 3.386468 1.082583 3.865989 2.145094 3.391368 47 H 2.144706 3.867211 1.083746 3.402642 2.154963 48 H 3.867210 2.145957 3.402661 1.083859 2.153707 31 32 33 34 35 31 C 0.000000 32 H 9.792933 0.000000 33 H 8.327278 3.265166 0.000000 34 H 9.959638 2.608904 1.777350 0.000000 35 H 8.271465 3.056879 4.254525 4.738789 0.000000 36 H 9.999289 2.498745 4.718844 4.533598 1.773681 37 H 9.061954 2.475384 4.855801 4.874971 1.772259 38 H 8.700266 4.038326 2.603664 3.470057 3.477679 39 H 10.548652 4.311492 4.531879 4.585639 3.549693 40 H 13.927019 4.477940 6.132911 4.635490 6.447296 41 H 13.026655 5.789063 6.596795 6.113126 5.568041 42 H 11.771216 4.910175 3.575962 2.545158 6.840907 43 H 6.623872 5.149573 4.681481 5.390033 5.915656 44 H 11.009852 6.969151 4.770591 5.190581 7.126344 45 H 4.580013 6.836096 5.939874 7.091043 6.682289 46 H 4.595034 5.574943 4.423440 5.960577 3.854194 47 H 2.673218 8.949866 7.714368 9.121511 8.182262 48 H 2.673265 8.047479 6.637840 8.294748 6.107467 36 37 38 39 40 36 H 0.000000 37 H 1.769910 0.000000 38 H 3.980921 4.814116 0.000000 39 H 3.163259 4.707229 2.416139 0.000000 40 H 4.955244 6.143329 6.051620 4.946092 0.000000 41 H 4.522487 6.287179 4.770824 2.497654 4.292754 42 H 6.428786 7.184710 4.526899 5.369518 4.672756 43 H 6.811779 5.584847 6.680564 8.355613 9.334171 44 H 7.266025 8.341990 3.683774 4.666417 7.111652 45 H 7.984737 6.706454 7.484872 9.329378 11.167900 46 H 5.552091 4.969880 4.337176 6.019873 9.470262 47 H 9.723149 8.514014 8.835224 10.768344 13.269621 48 H 7.863716 7.240175 6.406094 8.085262 11.896573 41 42 43 44 45 41 H 0.000000 42 H 6.244351 0.000000 43 H 10.484356 7.601741 0.000000 44 H 5.792650 4.165204 9.321240 0.000000 45 H 11.664991 9.218040 2.253664 10.135845 0.000000 46 H 8.490713 7.914130 4.778585 7.370206 4.288528 47 H 13.215804 11.090440 4.696738 11.287896 2.452412 48 H 10.533803 10.054255 6.327495 8.902375 4.950853 46 47 48 46 H 0.000000 47 H 4.949731 0.000000 48 H 2.477776 4.297256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746826 0.0627172 0.0596011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2989251610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120726.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3138 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1449 729. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1794.77576282 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 0.13452922D+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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 2.23D+02 6.60D+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= 2.69D+01 9.78D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.59D-01 1.83D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.02D-03 1.03D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.01D-05 5.60D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-07 3.42D-05. 106 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.92D-10 1.96D-06. 25 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.90D-12 1.15D-07. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 6.46D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 998 with 147 vectors. Isotropic polarizability for W= 0.000000 344.79 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 -- -88.99617 -24.80034 -24.78905 -19.22265 -14.51070 Alpha occ. eigenvalues -- -14.44859 -14.41600 -14.41543 -14.40942 -10.36374 Alpha occ. eigenvalues -- -10.36010 -10.34743 -10.33966 -10.33791 -10.32118 Alpha occ. eigenvalues -- -10.31774 -10.31323 -10.31029 -10.31013 -10.30076 Alpha occ. eigenvalues -- -10.29520 -10.28962 -10.28881 -10.28773 -10.28342 Alpha occ. eigenvalues -- -10.28144 -10.28067 -10.28051 -10.27590 -10.27463 Alpha occ. eigenvalues -- -10.25185 -8.05865 -6.02347 -6.01962 -6.01678 Alpha occ. eigenvalues -- -1.31722 -1.30964 -1.18222 -1.11798 -1.06257 Alpha occ. eigenvalues -- -0.99987 -0.99765 -0.96535 -0.96413 -0.93923 Alpha occ. eigenvalues -- -0.90985 -0.89177 -0.88167 -0.85480 -0.84794 Alpha occ. 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0.006034 -0.000008 20 C 0.000002 -0.000063 -0.030976 0.005750 0.370929 0.000002 21 C 0.000000 0.001238 0.000001 0.000001 -0.000000 0.392939 22 C -0.000068 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003249 -0.029960 -0.034837 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000618 0.000011 -0.000000 0.000000 0.004936 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 -0.004345 -0.000189 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000000 0.000597 -0.000020 -0.000000 -0.000000 -0.000030 34 H -0.000006 0.000076 -0.000041 0.000000 0.000000 0.001789 35 H -0.028098 -0.000156 0.000044 0.000000 -0.000000 -0.000000 36 H -0.027837 -0.000050 0.000043 -0.000001 -0.000002 -0.000000 37 H 0.586865 0.000003 0.000008 -0.000000 0.000000 0.000000 38 H 0.000003 0.357045 -0.000141 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000141 0.560019 0.000009 -0.005005 0.000000 40 H -0.000000 -0.000000 0.000009 0.549136 -0.000111 0.000003 41 H 0.000000 0.000001 -0.005005 -0.000111 0.563632 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.497100 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000036 -0.000002 -0.000000 -0.000000 -0.000115 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 -0.029753 0.000000 0.000001 0.000137 -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 0.000005 0.000000 0.000322 -0.000000 -0.000000 5 N 0.000000 0.004955 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004317 -0.000000 -0.000002 0.018233 0.000001 -0.000003 7 N 0.000000 -0.047161 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040261 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000001 0.000536 0.000523 10 C 0.000000 0.000004 -0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000069 0.000000 0.000000 12 C 0.000000 -0.000135 0.000000 -0.000001 -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 0.000001 -0.000000 -0.000000 15 C 0.002020 -0.000000 -0.000000 -0.000417 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.003766 0.000000 -0.012002 -0.011832 -0.000176 -0.000176 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 0.005564 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.361324 -0.000000 0.004792 0.000686 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007409 0.000000 -0.034324 -0.041262 0.002774 0.003062 25 C 0.000000 0.402835 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002718 -0.000000 0.371176 0.004949 -0.028650 0.000557 27 C -0.000240 0.000000 0.005048 0.374206 0.000605 -0.028898 28 C 0.000125 0.000000 -0.033975 0.000468 0.377490 0.004179 29 C 0.000004 -0.000000 0.000543 -0.036480 0.004115 0.378313 30 C -0.000001 -0.000000 0.003559 0.003827 -0.040775 -0.041887 31 C 0.000000 0.000000 -0.000223 -0.000204 -0.005969 -0.006134 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000023 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 0.000165 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000036 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000115 -0.000000 -0.000000 0.000000 0.000000 43 H 0.500175 -0.000000 0.001801 -0.000011 -0.000001 0.000000 44 H -0.000000 0.529171 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001801 -0.000000 0.576918 -0.000136 -0.004823 0.000015 46 H -0.000011 -0.000000 -0.000136 0.560027 0.000014 -0.004836 47 H -0.000001 0.000000 -0.004823 0.000014 0.558363 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004836 -0.000138 0.559563 Mulliken charges: 1 1 S 0.252751 2 F -0.297820 3 F -0.295248 4 O -0.587710 5 N -0.259112 6 N -0.453654 7 N -0.319537 8 N -0.491964 9 N -0.496407 10 C 0.244566 11 C -0.100682 12 C -0.072074 13 C 0.021145 14 C -0.311279 15 C 0.060075 16 C 0.313251 17 C -0.129154 18 C 0.246523 19 C -0.195439 20 C -0.148267 21 C 0.275857 22 C -0.341942 23 C 0.348304 24 C 0.091848 25 C 0.221795 26 C -0.137180 27 C -0.128810 28 C -0.095062 29 C -0.088896 30 C 0.078941 31 C 0.231326 32 H 0.126246 33 H 0.167728 34 H 0.155031 35 H 0.136328 36 H 0.116251 37 H 0.116037 38 H 0.336765 39 H 0.128688 40 H 0.141760 41 H 0.128967 42 H 0.169854 43 H 0.168736 44 H 0.145163 45 H 0.121632 46 H 0.132183 47 H 0.136629 48 H 0.135859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.252751 2 F -0.297820 3 F -0.295248 4 O -0.250945 5 N -0.259112 6 N -0.453654 7 N -0.319537 8 N -0.491964 9 N -0.496407 10 C 0.244566 11 C 0.025564 12 C 0.250685 13 C 0.021145 14 C 0.057336 15 C 0.060075 16 C 0.313251 17 C -0.000466 18 C 0.246523 19 C -0.053679 20 C -0.019300 21 C 0.445711 22 C -0.173206 23 C 0.348304 24 C 0.091848 25 C 0.366957 26 C -0.015548 27 C 0.003373 28 C 0.041567 29 C 0.046963 30 C 0.078941 31 C 0.231326 APT charges: 1 1 S -0.204971 2 F -0.654175 3 F -0.692203 4 O -0.899571 5 N -0.358570 6 N -0.693571 7 N -0.434248 8 N -0.643088 9 N -0.593165 10 C 0.689805 11 C 0.057664 12 C 0.307360 13 C -0.264769 14 C 0.000812 15 C 0.512579 16 C 0.721156 17 C 0.051700 18 C 0.128064 19 C -0.268197 20 C -0.209712 21 C 0.422338 22 C -0.051375 23 C 0.825624 24 C 0.366080 25 C 0.343629 26 C -0.212691 27 C -0.240513 28 C 0.067221 29 C 0.099013 30 C -0.143813 31 C 0.489739 32 H 0.007901 33 H -0.011978 34 H 0.062511 35 H 0.036237 36 H -0.007169 37 H -0.013992 38 H 0.506544 39 H 0.110662 40 H 0.108172 41 H 0.073989 42 H 0.116519 43 H 0.125706 44 H 0.078824 45 H 0.058476 46 H 0.106871 47 H 0.062116 48 H 0.060462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.204971 2 F -0.654175 3 F -0.692203 4 O -0.393027 5 N -0.358570 6 N -0.693571 7 N -0.434248 8 N -0.643088 9 N -0.593165 10 C 0.689805 11 C 0.065565 12 C 0.357894 13 C -0.264769 14 C 0.015889 15 C 0.512579 16 C 0.721156 17 C 0.162362 18 C 0.128064 19 C -0.160025 20 C -0.135723 21 C 0.538856 22 C 0.074332 23 C 0.825624 24 C 0.366080 25 C 0.422453 26 C -0.154215 27 C -0.133643 28 C 0.129336 29 C 0.159474 30 C -0.143813 31 C 0.489739 Electronic spatial extent (au): = 17389.9357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0768 Y= -3.2054 Z= 5.2721 Tot= 7.9903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0231 YY= -190.6202 ZZ= -167.1895 XY= -5.5649 XZ= 25.2940 YZ= -5.8492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4122 YY= 11.9908 ZZ= 35.4214 XY= -5.5649 XZ= 25.2940 YZ= -5.8492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -600.6635 YYY= 8.2996 ZZZ= -37.9923 XYY= 14.0028 XXY= -142.5512 XXZ= 220.9192 XZZ= -28.1540 YZZ= 16.2763 YYZ= -36.5426 XYZ= 23.7069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25530.2587 YYYY= -3038.8357 ZZZZ= -1938.4545 XXXY= -749.2645 XXXZ= 1610.0430 YYYX= 366.4429 YYYZ= 46.9320 ZZZX= 24.7281 ZZZY= 156.3619 XXYY= -3890.6564 XXZZ= -3384.7051 YYZZ= -815.2927 XXYZ= 91.1836 YYXZ= 57.5575 ZZXY= -48.7456 N-N= 3.094298925161D+03 E-N=-1.038904847881D+04 KE= 1.781597691003D+03 Exact polarizability: 458.908 40.608 225.222 -31.840 -60.932 350.239 Approx polarizability: 408.813 33.323 223.987 -31.136 -60.958 367.818 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 --- -5.3785 -2.4355 -0.0019 -0.0016 -0.0010 6.1960 Low frequencies --- 10.7188 19.9519 22.8840 Diagonal vibrational polarizability: 66.7886439 197.0337631 71.1569944 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 -- 10.6067 19.8989 22.8291 Red. masses -- 8.7581 4.2825 6.6830 Frc consts -- 0.0006 0.0010 0.0021 IR Inten -- 0.5400 0.0957 0.3096 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.16 -0.03 -0.02 -0.02 -0.05 -0.02 0.03 -0.08 2 9 0.03 0.07 0.04 0.05 -0.02 0.00 0.08 0.03 0.02 3 9 -0.06 0.09 0.14 -0.04 0.03 0.10 -0.05 -0.07 0.17 4 8 -0.01 -0.11 -0.08 -0.03 0.00 -0.05 -0.06 0.05 -0.09 5 7 0.11 -0.01 -0.10 0.02 -0.01 -0.01 -0.04 0.02 -0.05 6 7 -0.03 -0.04 -0.00 0.01 -0.00 -0.04 0.03 0.05 -0.06 7 7 0.11 -0.05 -0.13 -0.01 -0.00 -0.02 -0.11 0.02 -0.07 8 7 0.18 0.05 -0.12 0.02 -0.01 0.03 -0.10 -0.03 0.00 9 7 -0.08 0.25 0.10 0.04 -0.00 0.07 0.14 -0.11 0.15 10 6 0.01 -0.05 -0.04 -0.00 -0.00 -0.04 -0.01 0.04 -0.07 11 6 -0.02 -0.06 -0.01 0.00 -0.01 -0.07 0.02 0.05 -0.09 12 6 0.07 -0.02 -0.08 0.02 -0.01 -0.04 0.01 0.04 -0.08 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 0.00 0.01 0.02 -0.09 0.04 0.07 -0.11 15 6 -0.02 -0.08 -0.02 -0.00 -0.01 -0.05 0.01 0.05 -0.08 16 6 0.00 0.04 0.05 0.01 -0.01 0.01 0.03 0.00 0.04 17 6 -0.04 -0.04 0.02 -0.05 0.01 0.01 -0.08 -0.01 0.01 18 6 -0.02 -0.07 -0.01 -0.01 0.00 -0.02 0.01 0.03 -0.04 19 6 -0.01 0.08 0.09 0.00 0.00 0.05 0.02 -0.02 0.10 20 6 -0.06 -0.01 0.06 -0.06 0.02 0.04 -0.09 -0.04 0.07 21 6 0.15 0.06 -0.10 0.03 -0.01 0.01 -0.03 -0.01 -0.01 22 6 -0.02 -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 0.02 0.06 -0.04 -0.05 0.11 24 6 -0.03 -0.01 0.01 0.00 0.01 0.00 0.03 0.01 -0.00 25 6 0.15 -0.02 -0.14 -0.01 -0.00 0.01 -0.15 -0.01 -0.03 26 6 -0.03 -0.06 -0.00 -0.04 0.21 0.09 0.03 -0.15 -0.01 27 6 -0.06 0.10 0.05 0.06 -0.19 -0.07 0.06 0.13 0.04 28 6 -0.04 0.00 0.02 -0.03 0.21 0.11 0.06 -0.18 0.02 29 6 -0.07 0.17 0.07 0.07 -0.20 -0.05 0.09 0.11 0.08 30 6 -0.06 0.12 0.06 0.02 0.00 0.04 0.09 -0.05 0.07 31 6 -0.07 0.19 0.08 0.03 0.00 0.06 0.12 -0.08 0.11 32 1 -0.03 -0.03 -0.01 0.01 -0.03 -0.08 0.03 0.02 -0.10 33 1 0.08 -0.06 -0.11 0.03 -0.01 -0.06 0.02 0.07 -0.13 34 1 0.08 0.02 -0.06 0.04 -0.01 -0.03 0.07 0.04 -0.05 35 1 -0.03 -0.12 -0.00 0.02 0.03 -0.07 0.05 0.10 -0.10 36 1 -0.05 -0.06 0.00 0.01 0.03 -0.10 0.05 0.08 -0.13 37 1 -0.08 -0.09 0.02 0.01 0.01 -0.10 0.05 0.07 -0.13 38 1 0.02 -0.11 -0.10 -0.03 0.00 -0.04 -0.10 0.04 -0.09 39 1 -0.05 -0.09 -0.01 -0.07 0.02 -0.01 -0.12 -0.01 -0.02 40 1 -0.00 0.13 0.12 0.02 -0.00 0.06 0.06 -0.03 0.13 41 1 -0.08 -0.03 0.07 -0.08 0.03 0.05 -0.13 -0.06 0.08 42 1 0.16 0.10 -0.07 0.05 -0.02 0.02 0.02 -0.02 0.01 43 1 -0.01 -0.16 -0.03 -0.03 -0.03 -0.02 -0.03 0.01 -0.03 44 1 0.16 -0.04 -0.17 -0.02 0.00 0.01 -0.21 -0.01 -0.04 45 1 -0.01 -0.15 -0.04 -0.08 0.39 0.15 0.01 -0.26 -0.05 46 1 -0.06 0.14 0.07 0.09 -0.34 -0.13 0.06 0.25 0.05 47 1 -0.03 -0.03 0.00 -0.07 0.37 0.18 0.06 -0.30 0.02 48 1 -0.08 0.25 0.11 0.11 -0.36 -0.10 0.11 0.21 0.12 4 5 6 A A A Frequencies -- 33.6591 39.1837 49.9877 Red. masses -- 8.5600 8.3629 7.5023 Frc consts -- 0.0057 0.0076 0.0110 IR Inten -- 0.7543 1.4826 0.3471 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.05 0.02 0.01 -0.12 -0.04 -0.06 0.22 0.03 2 9 -0.00 0.16 0.03 -0.05 0.35 0.06 -0.02 0.06 -0.02 3 9 0.01 0.27 0.01 0.07 -0.24 -0.07 -0.02 0.09 -0.01 4 8 0.07 -0.04 0.01 0.00 0.05 -0.02 0.01 -0.09 -0.05 5 7 -0.04 -0.06 0.00 0.02 0.06 0.03 0.03 -0.09 0.01 6 7 0.03 -0.03 0.02 -0.02 0.03 0.00 0.01 -0.14 -0.06 7 7 -0.12 -0.05 -0.01 -0.09 0.04 -0.01 -0.11 -0.12 -0.04 8 7 -0.28 -0.25 -0.07 0.02 0.06 0.14 0.15 0.00 0.23 9 7 -0.01 0.06 -0.02 -0.02 0.03 0.01 -0.01 0.08 0.06 10 6 0.05 -0.02 0.01 0.01 0.07 -0.01 0.01 -0.08 -0.05 11 6 0.03 -0.02 0.03 -0.02 0.06 0.00 0.00 -0.09 -0.05 12 6 0.06 -0.01 -0.01 0.05 0.07 -0.01 0.05 -0.09 -0.04 13 6 0.05 0.01 -0.00 0.01 0.06 -0.00 0.01 -0.06 -0.04 14 6 0.01 -0.05 0.05 -0.05 0.04 0.01 0.01 -0.09 -0.04 15 6 0.04 -0.03 0.02 -0.02 0.01 -0.01 -0.00 -0.05 -0.04 16 6 0.02 0.12 0.01 -0.02 0.17 0.02 -0.01 0.03 -0.02 17 6 0.07 -0.03 -0.02 0.05 -0.13 -0.05 0.02 -0.11 -0.05 18 6 0.04 -0.04 0.01 -0.00 -0.05 -0.01 -0.02 0.01 -0.02 19 6 0.00 0.21 0.02 0.00 0.08 0.00 -0.02 0.08 -0.01 20 6 0.06 0.05 -0.01 0.07 -0.23 -0.07 0.01 -0.06 -0.05 21 6 -0.14 -0.19 -0.04 0.08 0.07 0.12 0.19 -0.01 0.18 22 6 0.05 -0.05 0.01 0.01 -0.15 -0.04 -0.06 0.22 0.03 23 6 0.02 0.17 0.01 0.05 -0.13 -0.05 -0.01 0.04 -0.02 24 6 0.03 -0.03 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 -0.03 25 6 -0.26 -0.17 -0.06 -0.09 0.05 0.06 -0.04 -0.06 0.09 26 6 0.03 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.05 -0.03 27 6 0.02 -0.04 -0.00 -0.00 -0.06 -0.02 -0.00 -0.00 -0.02 28 6 0.03 0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.04 -0.01 29 6 0.01 -0.02 -0.01 -0.01 -0.05 -0.01 -0.00 0.01 -0.00 30 6 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 31 6 0.00 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.04 0.03 32 1 0.02 0.00 0.04 -0.04 0.08 0.01 -0.00 -0.08 -0.05 33 1 0.05 0.05 -0.07 0.06 0.08 -0.08 0.06 -0.09 -0.10 34 1 0.13 -0.01 0.02 0.11 0.07 0.01 0.11 -0.10 -0.03 35 1 0.02 -0.07 0.04 -0.05 0.02 0.00 0.02 -0.09 -0.04 36 1 0.01 -0.05 0.05 -0.05 0.05 0.02 0.02 -0.08 -0.05 37 1 0.00 -0.05 0.07 -0.06 0.04 0.02 0.01 -0.09 -0.04 38 1 0.03 -0.05 -0.03 -0.05 0.04 -0.05 -0.04 -0.10 -0.08 39 1 0.10 -0.11 -0.03 0.07 -0.22 -0.07 0.03 -0.17 -0.07 40 1 -0.03 0.30 0.03 -0.01 0.16 0.02 -0.04 0.15 0.00 41 1 0.08 0.02 -0.02 0.10 -0.39 -0.11 0.02 -0.10 -0.05 42 1 -0.11 -0.22 -0.04 0.17 0.08 0.16 0.33 0.02 0.26 43 1 0.06 -0.06 0.00 0.03 -0.23 -0.05 -0.09 0.38 0.06 44 1 -0.35 -0.19 -0.07 -0.17 0.04 0.06 -0.12 -0.07 0.09 45 1 0.04 0.01 0.00 -0.01 0.04 0.02 -0.02 -0.08 -0.04 46 1 0.02 -0.06 -0.00 0.00 -0.09 -0.03 -0.00 0.01 -0.02 47 1 0.03 0.05 -0.01 -0.02 0.05 0.02 -0.01 -0.05 -0.01 48 1 0.00 -0.03 -0.01 -0.00 -0.07 -0.02 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 56.5708 63.8099 72.9196 Red. masses -- 9.0135 6.1009 7.1924 Frc consts -- 0.0170 0.0146 0.0225 IR Inten -- 1.1615 0.1724 0.6020 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.15 0.01 -0.06 0.05 -0.02 0.11 -0.03 -0.05 2 9 -0.02 0.01 0.03 0.00 0.14 0.04 -0.17 0.02 0.04 3 9 0.01 -0.09 -0.00 0.00 -0.05 0.03 -0.08 0.10 -0.06 4 8 -0.01 0.04 0.05 -0.00 -0.00 -0.02 -0.07 -0.06 0.05 5 7 -0.01 0.04 0.02 0.08 -0.04 0.04 -0.06 -0.04 0.02 6 7 0.02 -0.14 -0.08 -0.01 -0.03 -0.03 -0.01 0.07 -0.06 7 7 0.09 0.08 0.07 0.27 0.10 0.18 0.03 -0.03 0.04 8 7 -0.08 -0.01 -0.10 -0.05 -0.15 -0.06 0.05 0.05 -0.00 9 7 0.00 0.37 0.21 -0.00 -0.09 -0.02 0.21 -0.09 0.16 10 6 -0.02 0.04 0.04 0.01 -0.02 -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 0.06 -0.06 0.00 -0.10 -0.05 0.05 13 6 -0.02 0.04 0.04 0.00 0.00 -0.00 -0.07 -0.08 0.03 14 6 -0.10 0.02 0.04 0.01 -0.00 -0.11 -0.09 -0.10 0.14 15 6 -0.00 0.00 -0.02 -0.02 -0.04 -0.05 0.02 0.02 -0.02 16 6 -0.02 0.01 0.03 0.00 0.07 0.02 -0.11 -0.01 0.02 17 6 -0.02 0.05 0.04 0.01 -0.07 -0.02 -0.02 -0.13 0.00 18 6 0.03 -0.14 -0.09 -0.04 0.05 -0.00 0.03 0.06 -0.10 19 6 -0.01 -0.03 0.01 0.00 0.06 0.04 -0.12 0.06 -0.01 20 6 -0.01 0.01 0.03 0.01 -0.09 -0.00 -0.02 -0.09 -0.03 21 6 -0.12 -0.01 -0.08 -0.11 -0.19 -0.10 -0.04 0.02 -0.01 22 6 0.02 0.00 -0.06 -0.07 0.10 0.01 0.09 0.01 -0.10 23 6 -0.00 -0.04 0.01 0.00 -0.03 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.21 -0.11 -0.04 0.06 0.01 0.03 0.08 -0.09 25 6 0.05 0.05 -0.01 0.19 0.04 0.12 0.09 0.02 0.03 26 6 0.03 -0.19 -0.08 -0.04 0.04 0.01 0.00 0.07 -0.05 27 6 0.07 -0.23 -0.11 -0.04 0.07 0.01 0.08 0.09 -0.09 28 6 0.03 -0.11 -0.03 -0.04 0.02 0.01 0.03 0.05 -0.01 29 6 0.07 -0.15 -0.06 -0.03 0.05 0.01 0.12 0.07 -0.05 30 6 0.04 -0.06 -0.01 -0.03 0.02 0.01 0.09 0.04 -0.01 31 6 0.02 0.16 0.09 -0.02 -0.04 -0.01 0.14 -0.02 0.06 32 1 -0.01 0.05 0.06 -0.01 -0.07 -0.09 0.03 0.01 0.15 33 1 -0.04 0.03 0.07 0.06 -0.07 -0.02 -0.11 -0.07 0.09 34 1 -0.06 0.05 0.04 0.07 -0.07 0.00 -0.15 -0.04 0.03 35 1 -0.13 0.00 -0.00 0.03 0.02 -0.08 -0.17 -0.13 0.05 36 1 -0.12 0.02 0.09 0.02 0.02 -0.13 -0.12 -0.17 0.24 37 1 -0.09 0.02 0.03 0.00 -0.02 -0.13 -0.02 -0.06 0.17 38 1 0.03 0.05 0.07 0.09 0.02 0.05 -0.05 -0.06 0.06 39 1 -0.02 0.07 0.05 0.01 -0.12 -0.03 0.01 -0.20 0.01 40 1 -0.00 -0.06 0.01 -0.00 0.11 0.06 -0.16 0.13 -0.01 41 1 -0.00 0.01 0.02 0.01 -0.16 -0.01 0.02 -0.12 -0.05 42 1 -0.22 -0.05 -0.14 -0.29 -0.33 -0.23 -0.10 0.03 -0.02 43 1 0.03 0.05 -0.06 -0.09 0.17 0.03 0.12 -0.01 -0.14 44 1 0.12 0.07 0.01 0.30 0.13 0.20 0.17 0.03 0.04 45 1 0.02 -0.21 -0.09 -0.05 0.03 0.00 -0.03 0.07 -0.05 46 1 0.09 -0.26 -0.14 -0.04 0.09 0.01 0.11 0.10 -0.13 47 1 0.01 -0.06 0.00 -0.04 0.00 0.00 0.01 0.03 0.03 48 1 0.08 -0.12 -0.06 -0.03 0.05 0.01 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 96.8957 125.4058 138.9115 Red. masses -- 5.7468 4.1925 7.9542 Frc consts -- 0.0318 0.0388 0.0904 IR Inten -- 3.2333 3.6522 7.2197 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 0.05 -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 0.04 5 7 -0.10 -0.01 -0.04 -0.01 0.02 -0.07 -0.04 0.00 -0.01 6 7 0.05 0.07 0.07 -0.02 0.04 0.02 -0.09 0.10 0.06 7 7 -0.00 0.06 0.02 0.00 0.15 0.01 -0.02 0.01 -0.00 8 7 0.02 0.09 0.04 -0.03 -0.01 0.12 -0.00 0.04 0.00 9 7 -0.08 0.13 -0.13 0.00 0.01 0.02 0.09 -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 -0.03 -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 -0.03 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.16 0.07 -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 -0.07 -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 0.01 0.04 -0.03 -0.02 0.07 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.04 0.03 -0.02 0.07 -0.10 -0.02 21 6 -0.08 0.01 -0.03 -0.03 -0.08 -0.01 -0.03 0.02 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.01 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 0.06 -0.05 0.07 -0.01 0.00 0.00 -0.11 0.05 -0.08 25 6 0.07 0.12 0.07 -0.01 0.13 0.13 0.00 0.03 0.00 26 6 0.08 -0.06 0.04 -0.00 -0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.06 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 -0.08 -0.03 0.16 0.12 -0.04 -0.05 -0.06 33 1 -0.11 0.00 -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 0.11 0.25 0.14 0.07 36 1 0.25 0.03 -0.14 -0.12 -0.22 0.29 0.22 0.09 -0.17 37 1 0.25 0.09 -0.07 -0.10 -0.12 0.35 0.13 0.06 -0.05 38 1 -0.08 0.03 -0.02 0.05 -0.07 -0.15 0.03 0.02 0.03 39 1 -0.01 -0.26 -0.09 -0.05 0.04 -0.08 0.08 -0.13 -0.04 40 1 -0.06 0.14 0.04 0.07 -0.05 -0.00 0.07 0.05 0.03 41 1 -0.03 -0.20 -0.05 -0.07 0.05 -0.00 0.07 -0.13 -0.02 42 1 -0.14 -0.03 -0.08 -0.04 -0.20 -0.06 -0.04 0.03 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.03 0.01 -0.02 44 1 0.16 0.18 0.13 -0.01 0.23 0.22 0.02 0.03 0.01 45 1 0.11 -0.04 0.04 -0.00 0.00 0.00 -0.08 0.03 -0.11 46 1 0.03 -0.08 0.08 -0.01 -0.00 0.00 -0.16 -0.00 -0.07 47 1 0.09 -0.05 -0.01 -0.00 -0.01 -0.00 -0.09 -0.06 -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 -- 146.9876 164.5272 189.3366 Red. masses -- 7.9755 6.4579 7.0513 Frc consts -- 0.1015 0.1030 0.1489 IR Inten -- 5.9704 3.8913 1.6700 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 -0.01 2 9 -0.12 0.06 0.02 -0.09 0.06 0.00 -0.08 -0.20 0.03 3 9 -0.05 -0.12 -0.08 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.08 -0.08 -0.08 -0.06 -0.05 -0.07 -0.12 0.04 -0.07 5 7 0.14 -0.03 0.02 0.02 -0.00 -0.04 0.27 0.15 0.05 6 7 -0.04 0.25 0.09 0.04 -0.14 0.05 -0.01 0.03 -0.00 7 7 0.08 -0.05 0.00 0.01 0.04 -0.02 0.11 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.02 0.03 -0.08 -0.12 -0.02 9 7 -0.02 0.20 0.05 0.13 -0.18 0.11 -0.01 -0.04 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.01 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.05 -0.04 0.03 0.01 -0.07 0.18 0.10 -0.03 13 6 -0.07 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.08 14 6 0.13 -0.00 0.02 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 0.06 0.00 16 6 -0.09 0.04 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.09 0.14 0.04 -0.08 0.09 0.02 0.03 -0.15 0.04 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 -0.04 -0.07 -0.02 20 6 -0.09 0.15 0.02 -0.08 0.11 0.02 0.06 -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 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.01 -0.01 0.03 0.02 -0.10 -0.02 -0.03 26 6 0.02 -0.00 -0.01 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 0.02 -0.00 -0.00 -0.04 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.06 -0.00 0.14 -0.06 -0.02 0.02 0.01 29 6 0.04 -0.14 -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 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.10 -0.13 0.04 0.00 -0.12 0.22 -0.02 -0.15 34 1 0.17 -0.04 -0.01 0.08 0.02 -0.04 0.25 0.14 0.02 35 1 0.19 0.01 0.07 0.35 0.09 0.11 -0.09 0.07 -0.01 36 1 0.17 -0.02 -0.07 0.28 0.12 -0.22 -0.07 0.05 0.07 37 1 0.12 0.01 0.05 0.12 0.03 -0.02 -0.02 0.08 0.02 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 -0.09 0.13 0.02 0.07 -0.20 0.05 40 1 -0.08 -0.06 -0.05 -0.05 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.08 0.21 0.03 -0.08 0.16 0.02 0.12 -0.27 -0.06 42 1 0.15 -0.10 0.04 0.03 -0.08 -0.02 0.25 -0.04 0.07 43 1 0.02 0.02 0.03 0.10 -0.14 0.01 0.01 -0.10 -0.02 44 1 -0.06 -0.12 -0.02 -0.03 0.06 0.05 -0.28 -0.07 -0.08 45 1 0.01 0.04 0.01 0.11 -0.03 -0.05 -0.00 -0.02 -0.00 46 1 0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 0.00 47 1 0.05 -0.19 -0.07 0.01 0.20 -0.09 -0.01 0.03 0.01 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 -- 204.2600 215.6963 228.3364 Red. masses -- 5.8356 4.1074 1.5047 Frc consts -- 0.1435 0.1126 0.0462 IR Inten -- 3.3101 4.3950 0.0733 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 -0.10 -0.04 0.15 0.03 0.00 -0.00 -0.01 0.02 0.04 3 9 0.09 0.03 -0.11 0.02 0.00 0.00 0.04 0.01 -0.02 4 8 -0.04 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.08 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 0.05 -0.01 7 7 -0.07 0.14 -0.09 0.01 -0.00 0.00 -0.01 -0.01 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.04 -0.01 -0.11 -0.03 -0.12 -0.03 -0.03 0.01 10 6 0.02 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.00 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 0.00 -0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.10 0.16 0.02 0.04 0.06 -0.01 0.01 15 6 0.02 -0.12 -0.02 -0.06 0.05 0.06 0.00 0.06 -0.01 16 6 -0.02 -0.04 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 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.01 -0.00 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.01 0.01 -0.00 0.03 0.04 0.02 21 6 -0.05 -0.03 -0.08 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 -0.07 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.03 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 -0.02 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.11 -0.01 -0.02 -0.01 28 6 -0.00 -0.03 0.01 -0.10 -0.02 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 0.02 -0.05 0.00 0.00 0.02 0.15 -0.03 0.01 0.02 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.13 -0.03 0.00 0.02 32 1 0.01 -0.11 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.03 0.17 -0.16 0.01 -0.00 -0.01 -0.00 0.01 -0.03 34 1 0.11 0.15 -0.03 0.02 0.00 0.01 0.02 -0.01 -0.01 35 1 0.16 -0.02 0.02 0.45 -0.04 0.25 -0.36 0.24 -0.21 36 1 0.02 0.24 -0.25 0.27 0.17 -0.26 -0.01 -0.46 0.34 37 1 -0.22 -0.09 -0.15 -0.06 -0.04 0.13 0.58 0.18 -0.07 38 1 -0.02 -0.12 -0.10 0.02 -0.04 -0.01 -0.01 -0.00 -0.00 39 1 0.12 0.00 0.18 0.01 0.01 -0.00 0.03 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 41 1 0.14 0.10 0.06 0.01 0.01 0.00 0.03 0.07 0.03 42 1 -0.04 -0.12 -0.11 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.03 0.20 0.03 0.11 -0.06 -0.17 0.00 -0.08 -0.03 44 1 -0.02 0.27 0.15 -0.00 -0.01 0.01 0.03 0.02 0.02 45 1 -0.04 0.02 0.01 -0.25 -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 -0.01 47 1 -0.01 -0.06 0.01 -0.15 -0.04 0.21 -0.02 0.01 0.01 48 1 0.04 -0.03 -0.01 0.20 0.05 0.05 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 242.2009 243.6535 280.7285 Red. masses -- 2.9711 6.2985 7.0347 Frc consts -- 0.1027 0.2203 0.3266 IR Inten -- 0.6186 0.8236 0.7729 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.05 0.09 0.03 -0.01 0.03 0.12 0.03 -0.11 2 9 0.01 0.05 -0.05 0.06 -0.27 -0.07 -0.08 -0.00 0.00 3 9 -0.06 0.01 0.04 0.04 -0.20 -0.05 -0.05 -0.04 0.02 4 8 0.03 -0.00 0.03 0.01 -0.02 -0.00 0.02 0.11 0.02 5 7 0.04 0.05 -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 0.03 8 7 -0.03 -0.00 0.00 -0.01 0.00 0.01 -0.05 0.03 -0.03 9 7 -0.02 0.03 -0.03 -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 -0.02 -0.04 0.02 -0.00 -0.02 0.01 0.11 0.00 -0.04 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 -0.05 -0.01 0.06 0.01 0.01 -0.03 -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 0.06 -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 -0.04 -0.10 0.44 0.10 -0.02 0.02 -0.01 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 0.02 0.02 0.00 0.09 0.02 -0.04 23 6 -0.04 -0.03 -0.02 -0.04 0.15 0.03 -0.05 0.01 -0.01 24 6 -0.02 0.04 -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 -0.03 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 0.04 -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 -0.16 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 -0.01 -0.03 -0.01 0.13 0.04 0.01 33 1 0.03 -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 -0.01 -0.07 0.01 -0.00 35 1 -0.43 0.38 -0.24 -0.19 0.16 -0.11 0.23 -0.29 0.08 36 1 -0.13 -0.21 0.21 -0.03 -0.17 0.13 0.19 -0.22 0.04 37 1 0.38 0.18 -0.30 0.24 0.09 -0.10 0.13 -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 0.51 0.12 -0.01 0.03 0.00 41 1 -0.06 0.02 -0.01 0.06 -0.29 -0.07 -0.03 0.05 0.00 42 1 0.05 -0.00 0.00 0.01 -0.02 -0.01 0.02 0.10 0.03 43 1 0.06 0.20 0.01 0.02 0.03 -0.00 0.07 0.13 -0.02 44 1 -0.07 0.03 -0.00 -0.02 0.03 0.02 -0.08 -0.02 -0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.00 -0.00 -0.09 0.14 0.12 46 1 0.02 0.06 -0.05 0.01 0.01 -0.02 -0.14 0.12 0.14 47 1 -0.03 -0.04 0.05 -0.01 -0.01 0.02 -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 -- 288.2474 291.2724 304.6636 Red. masses -- 6.0266 5.1067 8.5883 Frc consts -- 0.2950 0.2553 0.4697 IR Inten -- 0.7999 0.0990 5.7220 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 -0.01 -0.00 -0.00 -0.03 -0.02 0.02 -0.10 -0.05 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 -0.06 -0.02 0.06 0.10 0.04 0.05 -0.03 -0.16 6 7 0.07 0.14 0.02 -0.01 0.00 -0.01 0.01 0.14 -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 -0.07 0.08 9 7 -0.10 -0.15 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 0.04 -0.02 0.01 -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 0.07 -0.06 0.18 -0.15 0.06 -0.05 0.11 -0.04 15 6 0.09 0.03 -0.03 -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 0.13 0.03 -0.04 0.09 0.03 0.01 0.01 -0.01 19 6 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.06 20 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.04 -0.02 -0.02 21 6 -0.01 -0.04 -0.01 0.02 0.08 0.02 0.08 -0.12 -0.06 22 6 0.09 0.20 0.04 -0.11 0.22 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 0.02 -0.01 0.02 25 6 0.04 -0.02 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 0.12 0.08 0.01 0.15 0.02 -0.02 0.00 0.00 31 6 -0.16 0.10 0.08 0.02 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 -0.04 0.07 33 1 -0.00 0.02 -0.02 -0.01 -0.03 0.08 0.00 -0.02 0.11 34 1 0.02 -0.05 -0.03 -0.07 0.06 0.02 -0.12 0.11 -0.01 35 1 -0.16 -0.03 -0.09 0.19 -0.16 0.07 -0.04 0.17 0.01 36 1 -0.25 0.32 0.00 0.23 -0.35 0.01 -0.06 0.21 -0.05 37 1 -0.38 -0.04 -0.14 0.29 -0.06 0.21 -0.10 0.05 -0.15 38 1 -0.05 0.05 -0.01 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 -0.02 -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 0.24 0.03 -0.16 0.33 0.11 0.01 -0.21 -0.05 44 1 0.07 -0.01 0.02 -0.12 0.01 -0.05 -0.08 0.14 0.12 45 1 0.03 -0.26 -0.03 0.06 -0.22 -0.09 0.02 0.00 0.02 46 1 -0.06 -0.26 0.02 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 -0.02 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 -- 324.0799 343.8527 362.2032 Red. masses -- 7.8247 7.0323 4.4223 Frc consts -- 0.4842 0.4899 0.3418 IR Inten -- 2.6365 11.2606 3.8667 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.00 -0.00 -0.01 -0.04 -0.03 2 9 -0.25 -0.08 0.09 0.22 0.08 -0.04 0.05 -0.03 -0.03 3 9 0.02 -0.02 0.15 -0.02 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.02 0.40 -0.07 -0.05 0.24 0.22 0.08 0.01 0.02 5 7 -0.03 -0.11 -0.11 0.09 -0.04 -0.19 -0.11 -0.09 -0.02 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 0.01 0.07 -0.17 -0.04 -0.11 0.00 8 7 0.08 -0.05 0.03 0.05 -0.09 0.07 0.06 0.02 0.00 9 7 0.03 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 0.08 0.04 0.08 0.03 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.03 12 6 0.01 -0.04 -0.04 -0.07 -0.06 0.04 0.16 0.09 -0.02 13 6 0.06 0.04 0.01 -0.05 -0.06 0.01 -0.04 0.19 0.06 14 6 -0.00 -0.08 0.05 0.00 -0.05 0.03 0.07 0.03 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 0.02 0.01 -0.04 -0.03 0.02 -0.07 0.09 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 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.11 -0.05 0.12 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.02 0.04 0.00 -0.01 -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 -0.03 0.05 0.01 0.07 -0.02 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 0.00 -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 0.06 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.02 -0.04 0.02 -0.02 0.08 0.04 33 1 -0.02 -0.01 0.10 -0.06 -0.19 0.15 0.16 0.30 -0.30 34 1 -0.10 -0.11 -0.11 -0.26 0.13 0.03 0.46 0.07 0.11 35 1 -0.02 -0.21 -0.04 0.07 -0.11 0.05 0.08 0.06 0.09 36 1 -0.01 -0.16 0.10 0.02 -0.00 -0.02 0.11 -0.07 0.04 37 1 0.01 -0.03 0.19 -0.07 -0.06 0.07 0.15 0.08 0.13 38 1 -0.14 0.40 0.12 -0.25 0.21 0.24 0.11 0.01 -0.01 39 1 0.04 0.05 0.03 -0.06 -0.01 0.01 -0.11 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 -0.02 -0.05 -0.10 0.02 0.11 0.01 -0.28 -0.01 42 1 0.03 -0.16 -0.07 0.21 -0.29 -0.11 -0.13 -0.03 -0.04 43 1 -0.01 0.07 0.04 0.00 -0.01 -0.01 -0.05 0.14 0.03 44 1 0.07 0.03 0.05 -0.11 0.13 0.10 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 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 391.3485 406.2435 416.4615 Red. masses -- 6.3948 4.9993 2.8043 Frc consts -- 0.5770 0.4861 0.2866 IR Inten -- 0.8285 6.7316 0.9406 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 -0.02 -0.00 2 9 -0.01 -0.00 0.06 -0.01 0.02 -0.00 -0.00 -0.00 0.03 3 9 -0.06 0.00 -0.21 -0.01 -0.08 -0.05 0.02 0.04 -0.05 4 8 0.24 0.07 -0.05 0.03 0.02 -0.02 0.05 -0.05 -0.07 5 7 -0.02 0.04 0.09 -0.01 -0.02 0.01 0.03 0.01 -0.00 6 7 -0.00 0.09 0.08 0.05 -0.10 -0.03 0.01 -0.03 -0.01 7 7 -0.00 0.00 0.08 0.01 -0.05 0.02 0.01 0.01 -0.01 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 0.04 -0.00 0.01 0.03 -0.06 11 6 0.08 -0.04 -0.15 0.03 0.15 0.13 -0.01 0.05 0.00 12 6 0.06 0.01 -0.05 0.05 0.04 -0.04 -0.12 -0.05 -0.00 13 6 0.06 -0.09 -0.01 0.06 -0.19 -0.04 -0.01 0.04 -0.00 14 6 -0.07 -0.14 -0.13 -0.01 0.22 0.15 0.00 0.04 0.03 15 6 0.01 -0.02 0.01 0.03 0.04 0.01 -0.01 0.02 0.00 16 6 0.02 -0.05 0.02 0.02 -0.09 -0.03 0.01 0.02 0.02 17 6 -0.05 -0.10 0.04 0.03 -0.20 -0.04 -0.03 0.05 0.01 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.02 -0.00 19 6 -0.05 -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 -0.05 0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 0.03 -0.01 0.01 22 6 0.04 -0.11 0.02 -0.06 0.07 0.04 -0.00 0.03 0.01 23 6 -0.12 -0.00 0.10 -0.06 0.12 0.04 0.01 -0.04 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 -0.01 -0.03 0.02 -0.13 -0.05 27 6 -0.00 0.00 -0.06 -0.01 0.04 -0.03 -0.03 0.15 0.05 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.02 0.15 0.05 29 6 0.02 0.00 -0.02 0.02 -0.00 -0.02 0.02 -0.13 -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 0.02 -0.02 0.02 0.00 -0.02 -0.01 32 1 0.01 0.01 -0.17 0.03 0.22 0.16 -0.02 0.08 0.00 33 1 0.05 0.09 -0.07 0.06 0.09 -0.17 -0.14 -0.16 0.31 34 1 0.13 -0.10 -0.06 0.19 0.02 0.02 -0.39 -0.13 -0.16 35 1 -0.12 -0.28 -0.25 0.00 0.27 0.19 -0.00 0.05 0.02 36 1 -0.14 -0.09 0.01 -0.00 0.27 0.13 0.01 0.02 0.03 37 1 -0.13 -0.15 -0.09 -0.02 0.20 0.08 0.03 0.06 0.04 38 1 0.21 0.07 -0.02 -0.02 0.01 -0.04 0.13 -0.03 -0.09 39 1 -0.11 -0.11 -0.02 0.03 -0.30 -0.07 -0.05 0.08 0.00 40 1 0.04 -0.01 0.18 0.01 0.01 0.03 0.03 -0.00 0.06 41 1 -0.13 0.07 0.17 -0.07 0.28 0.09 -0.04 -0.09 0.03 42 1 -0.08 0.17 0.06 -0.02 -0.01 0.01 0.04 -0.03 0.01 43 1 0.05 -0.22 0.00 -0.12 0.17 0.09 -0.01 0.09 0.02 44 1 0.01 -0.05 -0.07 0.05 -0.04 0.00 -0.04 -0.01 0.00 45 1 -0.08 -0.01 -0.04 -0.06 -0.03 -0.04 0.05 -0.31 -0.11 46 1 0.02 -0.00 -0.10 0.00 0.07 -0.05 -0.05 0.30 0.11 47 1 -0.05 -0.05 0.02 -0.05 0.04 0.04 -0.05 0.31 0.11 48 1 0.06 0.00 -0.02 0.04 -0.01 -0.02 0.05 -0.30 -0.10 31 32 33 A A A Frequencies -- 417.7195 448.3058 477.3663 Red. masses -- 2.8284 5.9331 5.3540 Frc consts -- 0.2908 0.7026 0.7188 IR Inten -- 1.0302 0.1112 1.0111 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.01 -0.03 0.01 0.04 -0.00 2 9 -0.01 -0.00 0.04 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 0.02 0.03 -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 0.00 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 -0.04 -0.01 0.22 -0.03 0.11 -0.02 -0.12 -0.06 7 7 0.02 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.03 0.01 -0.00 -0.00 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 -0.07 0.01 -0.02 0.06 0.00 0.02 -0.01 11 6 -0.01 0.07 0.02 0.13 0.01 0.00 -0.04 0.02 0.03 12 6 -0.13 -0.06 -0.00 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 -0.00 0.04 -0.01 -0.00 0.02 0.03 0.00 0.02 -0.01 14 6 0.01 0.07 0.04 -0.02 0.00 0.00 0.02 0.04 0.04 15 6 -0.00 0.02 0.01 0.15 0.01 -0.02 -0.02 -0.06 -0.01 16 6 0.02 0.02 0.02 -0.02 0.01 -0.02 0.00 0.02 0.00 17 6 -0.03 0.04 0.01 -0.01 0.10 0.04 0.00 -0.04 -0.02 18 6 0.00 -0.01 -0.00 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 0.03 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 0.05 0.01 0.02 -0.11 0.18 0.02 -0.12 -0.08 23 6 0.01 -0.04 0.04 0.00 -0.05 -0.05 -0.00 0.02 0.02 24 6 0.00 -0.01 -0.01 -0.05 0.12 -0.12 -0.05 0.29 0.13 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.02 0.13 0.04 -0.11 0.02 -0.12 0.02 0.02 0.04 27 6 0.02 -0.13 -0.05 -0.02 0.05 -0.19 -0.00 0.02 0.06 28 6 0.02 -0.12 -0.04 -0.07 -0.06 -0.01 0.05 -0.18 -0.06 29 6 -0.02 0.13 0.05 0.06 -0.00 -0.10 0.02 -0.20 -0.04 30 6 0.00 -0.00 -0.00 -0.01 0.02 0.04 -0.01 0.09 0.03 31 6 0.00 -0.01 0.00 0.03 0.03 0.17 -0.06 0.31 0.07 32 1 -0.03 0.10 0.02 0.21 -0.02 0.05 -0.06 0.04 0.03 33 1 -0.15 -0.17 0.34 -0.04 -0.03 0.16 -0.01 -0.01 0.03 34 1 -0.42 -0.15 -0.17 -0.14 0.02 0.01 -0.04 -0.02 -0.03 35 1 -0.00 0.08 0.05 -0.06 -0.08 -0.07 0.03 0.10 0.08 36 1 0.01 0.04 0.04 -0.08 0.10 0.10 0.05 -0.00 -0.01 37 1 0.03 0.08 0.05 -0.09 -0.04 -0.03 0.06 0.06 0.04 38 1 0.14 -0.04 -0.10 -0.07 -0.07 -0.03 0.01 0.01 -0.02 39 1 -0.05 0.07 -0.00 -0.02 0.18 0.06 0.01 -0.09 -0.04 40 1 0.03 -0.00 0.07 -0.05 0.08 -0.04 0.04 -0.07 0.01 41 1 -0.05 -0.08 0.04 0.08 -0.07 -0.06 -0.03 0.01 0.02 42 1 0.05 -0.03 0.01 0.02 -0.03 -0.01 -0.00 -0.01 -0.00 43 1 -0.02 0.08 0.02 -0.12 -0.16 0.29 0.05 -0.12 -0.10 44 1 -0.04 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.00 0.00 45 1 -0.05 0.29 0.10 -0.23 -0.05 -0.15 0.07 -0.16 -0.03 46 1 0.04 -0.25 -0.09 0.03 0.03 -0.27 0.02 -0.16 0.01 47 1 0.04 -0.26 -0.09 -0.10 -0.15 0.02 0.10 -0.44 -0.16 48 1 -0.05 0.30 0.10 0.19 -0.05 -0.12 0.04 -0.47 -0.14 34 35 36 A A A Frequencies -- 488.6697 523.3080 534.0322 Red. masses -- 3.1108 6.4882 5.6305 Frc consts -- 0.4377 1.0469 0.9461 IR Inten -- 8.1001 4.6510 26.0361 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 0.02 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 0.06 0.00 -0.06 0.11 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 0.01 0.02 -0.02 -0.00 -0.02 0.05 -0.06 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 0.00 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 -0.18 -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 0.09 0.02 -0.00 0.05 -0.20 -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 0.01 -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 0.03 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 -0.01 0.02 0.01 0.03 -0.05 28 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.03 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.00 -0.05 30 6 -0.00 -0.01 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 -0.03 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 -0.01 0.16 -0.05 -0.02 0.21 0.04 -0.07 -0.57 34 1 -0.13 -0.01 -0.01 -0.18 -0.07 -0.09 0.32 0.02 0.02 35 1 0.01 -0.07 -0.05 -0.01 -0.04 -0.03 0.03 -0.01 0.02 36 1 0.01 -0.08 -0.01 -0.01 -0.00 0.03 0.03 -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 -0.12 -0.06 -0.14 0.17 0.03 -0.00 0.10 0.03 0.09 39 1 0.13 -0.57 -0.12 0.09 -0.03 0.26 -0.03 -0.01 -0.05 40 1 0.11 -0.56 -0.14 -0.18 0.07 -0.37 -0.17 -0.05 -0.13 41 1 0.01 0.01 -0.00 0.30 0.14 -0.30 -0.23 -0.03 -0.13 42 1 -0.01 -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 -0.02 -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 -- 544.1689 576.5235 580.5962 Red. masses -- 8.7606 6.9743 4.3263 Frc consts -- 1.5285 1.3658 0.8592 IR Inten -- 11.9966 2.7816 15.2249 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.12 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 -0.01 0.02 4 8 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.02 -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 -0.03 0.01 -0.03 0.00 0.02 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.28 0.10 -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 0.00 11 6 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.04 -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 0.01 -0.00 0.01 -0.01 -0.01 0.02 14 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 15 6 0.02 0.03 -0.02 -0.02 0.01 -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 -0.02 17 6 -0.02 0.00 -0.03 0.02 -0.00 0.02 0.04 0.00 0.03 18 6 -0.07 -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 -0.01 0.01 20 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.04 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 -0.26 -0.04 0.00 0.06 -0.00 0.11 -0.03 0.08 0.01 27 6 -0.17 -0.08 0.14 0.07 0.01 0.10 -0.03 0.10 0.02 28 6 -0.25 -0.03 -0.03 -0.11 0.03 -0.19 0.02 -0.06 0.01 29 6 -0.13 -0.07 0.15 -0.07 0.05 -0.22 0.02 -0.06 0.02 30 6 0.08 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 -0.04 0.51 -0.08 0.32 0.03 32 1 0.04 -0.00 0.01 -0.03 0.00 -0.01 0.04 0.01 -0.06 33 1 0.00 -0.01 -0.09 -0.00 0.01 0.03 -0.00 0.01 0.01 34 1 0.05 0.01 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 -0.13 -0.10 36 1 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.03 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 0.05 0.01 0.02 -0.03 -0.04 -0.06 39 1 -0.01 -0.01 -0.02 0.02 0.00 0.02 0.05 0.00 0.04 40 1 -0.02 -0.02 -0.01 0.00 0.02 0.01 -0.07 0.01 -0.00 41 1 -0.05 -0.01 -0.01 0.04 0.01 0.01 0.06 0.01 0.02 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 -0.17 -0.04 0.00 0.24 0.13 0.16 -0.12 0.45 0.14 46 1 -0.12 -0.05 0.08 -0.06 0.02 0.29 -0.07 0.46 0.11 47 1 -0.36 -0.11 0.13 -0.02 0.19 -0.32 -0.06 0.25 0.16 48 1 -0.33 -0.10 0.13 -0.26 0.09 -0.21 -0.01 0.25 0.13 40 41 42 A A A Frequencies -- 592.5371 599.8397 623.9721 Red. masses -- 3.2456 1.8100 5.0884 Frc consts -- 0.6714 0.3837 1.1672 IR Inten -- 8.3040 100.2973 7.5710 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.03 0.00 0.03 -0.05 -0.05 -0.02 0.06 2 9 0.03 0.04 -0.12 0.00 -0.01 0.00 0.02 -0.05 -0.03 3 9 0.03 -0.02 0.08 -0.01 -0.00 -0.00 -0.00 0.05 0.03 4 8 0.05 0.00 -0.02 -0.03 0.04 -0.04 0.03 0.06 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 -0.04 -0.02 -0.01 0.02 0.05 0.02 0.03 -0.09 7 7 0.01 0.00 0.01 0.00 0.02 0.01 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 0.02 0.01 -0.01 -0.02 0.00 0.03 0.01 -0.01 10 6 -0.03 0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.11 -0.05 11 6 -0.01 0.06 -0.07 -0.04 -0.07 0.08 0.13 -0.03 0.07 12 6 -0.03 -0.01 -0.06 -0.01 -0.03 -0.05 -0.02 -0.10 -0.11 13 6 -0.07 -0.03 0.07 0.01 0.01 -0.00 -0.00 -0.08 -0.00 14 6 -0.00 -0.01 -0.02 0.00 0.02 0.04 0.00 0.05 0.06 15 6 -0.03 0.10 -0.01 0.01 -0.12 0.01 0.09 -0.01 -0.01 16 6 -0.17 -0.05 -0.02 -0.00 0.05 0.01 -0.10 0.30 0.08 17 6 0.11 -0.01 0.08 0.01 -0.01 -0.00 0.02 -0.02 0.01 18 6 0.01 -0.03 -0.01 -0.00 0.04 0.03 -0.01 0.03 -0.05 19 6 -0.17 -0.04 0.03 0.01 -0.01 -0.00 -0.04 0.00 0.01 20 6 0.12 0.02 0.05 0.00 0.00 0.01 0.00 0.07 0.02 21 6 0.01 0.01 0.02 0.01 0.02 0.01 0.02 0.05 0.02 22 6 0.00 0.01 -0.00 0.02 -0.02 0.03 -0.04 -0.00 -0.07 23 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.07 -0.29 -0.07 24 6 -0.01 0.06 0.02 0.01 -0.04 -0.02 -0.00 -0.01 0.01 25 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 28 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 30 6 -0.01 0.07 0.02 0.01 -0.05 -0.01 -0.00 -0.01 -0.01 31 6 0.01 -0.07 -0.02 -0.02 0.04 0.02 0.01 0.01 -0.02 32 1 -0.01 0.05 -0.08 -0.06 -0.04 0.08 0.15 -0.00 0.10 33 1 -0.03 -0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.09 -0.23 34 1 -0.01 -0.04 -0.07 0.01 -0.05 -0.05 0.08 -0.10 -0.07 35 1 0.00 -0.12 -0.07 0.02 0.17 0.13 -0.05 0.09 0.03 36 1 -0.01 -0.05 0.00 0.03 0.04 -0.04 -0.06 0.22 0.14 37 1 -0.02 0.01 0.08 0.04 0.00 -0.08 -0.07 -0.03 -0.11 38 1 0.62 0.14 0.30 0.68 0.23 0.51 -0.35 -0.03 -0.08 39 1 0.20 0.00 0.17 0.03 0.00 0.03 0.01 0.04 0.03 40 1 -0.27 -0.05 -0.06 0.03 -0.07 -0.01 -0.07 0.01 -0.02 41 1 0.18 0.03 0.03 0.00 0.01 0.01 -0.06 0.48 0.11 42 1 0.04 0.02 0.03 0.04 0.04 0.03 0.05 0.12 0.07 43 1 -0.00 0.11 0.01 -0.00 -0.14 0.04 0.02 -0.01 -0.12 44 1 -0.02 -0.02 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.02 -0.13 -0.05 -0.02 0.10 0.02 -0.02 -0.00 0.04 46 1 0.02 -0.13 -0.04 -0.01 0.10 0.02 -0.00 0.00 0.03 47 1 0.02 -0.13 -0.05 -0.00 0.12 0.04 -0.05 0.01 0.01 48 1 0.02 -0.12 -0.04 0.01 0.10 0.03 -0.04 0.02 0.00 43 44 45 A A A Frequencies -- 628.3451 638.2336 650.2877 Red. masses -- 2.4567 5.1751 3.3604 Frc consts -- 0.5715 1.2420 0.8372 IR Inten -- 56.5222 11.6127 14.4544 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.05 -0.00 -0.10 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.04 -0.02 -0.03 0.00 -0.01 0.02 -0.00 3 9 0.00 0.00 -0.03 -0.11 0.01 -0.03 -0.05 -0.03 -0.02 4 8 -0.08 -0.04 0.02 -0.05 -0.01 0.02 0.01 0.05 0.03 5 7 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.06 -0.06 -0.03 6 7 0.04 0.01 -0.09 -0.05 -0.06 0.10 -0.00 -0.00 -0.01 7 7 0.00 0.01 -0.01 0.01 0.01 0.00 0.06 0.06 0.06 8 7 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 9 7 0.03 0.01 -0.01 -0.04 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.02 0.05 -0.02 -0.02 0.01 -0.00 -0.11 -0.04 11 6 0.10 0.00 -0.01 -0.12 -0.03 -0.03 0.03 -0.07 0.06 12 6 0.01 0.02 0.04 -0.00 -0.00 0.01 -0.04 -0.12 -0.13 13 6 0.02 0.02 -0.04 0.11 -0.02 -0.01 0.05 0.01 0.01 14 6 0.00 -0.02 -0.02 -0.02 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.05 0.13 -0.02 -0.16 0.23 0.10 -0.00 0.10 0.05 16 6 0.07 0.03 -0.00 0.09 0.12 -0.01 0.04 0.02 -0.01 17 6 -0.05 -0.01 -0.06 0.07 -0.06 0.02 0.03 0.11 0.07 18 6 0.01 -0.05 -0.05 0.03 -0.16 0.02 0.01 -0.06 -0.02 19 6 0.08 0.00 -0.01 0.10 0.08 -0.03 0.06 -0.06 -0.04 20 6 -0.06 -0.01 -0.03 0.02 0.07 0.09 0.07 -0.10 0.03 21 6 0.01 -0.00 0.00 0.01 0.01 0.00 0.05 0.07 0.04 22 6 -0.03 0.02 -0.05 0.03 0.04 0.08 -0.01 0.02 -0.00 23 6 -0.01 0.02 0.02 -0.01 -0.21 -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 -0.00 -0.02 0.00 -0.02 26 6 -0.03 0.00 0.03 0.04 0.06 -0.04 -0.00 0.01 0.01 27 6 -0.00 0.00 0.02 -0.02 0.03 -0.02 0.00 0.01 0.00 28 6 -0.04 -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 -0.01 0.02 0.00 -0.00 0.06 0.03 -0.00 0.02 0.01 31 6 0.01 0.00 -0.03 -0.01 -0.04 0.03 0.00 -0.01 -0.00 32 1 0.17 -0.06 0.01 -0.15 -0.05 -0.07 0.04 -0.05 0.08 33 1 0.01 0.05 0.02 0.00 0.01 -0.05 -0.03 -0.09 -0.27 34 1 0.04 0.07 0.07 0.04 0.03 0.04 0.08 -0.11 -0.07 35 1 -0.03 -0.11 -0.10 0.00 -0.03 -0.03 -0.04 0.11 0.04 36 1 -0.05 0.07 0.08 0.01 -0.11 -0.12 -0.04 0.14 0.03 37 1 -0.08 -0.06 -0.03 -0.00 -0.03 -0.03 -0.04 -0.06 -0.16 38 1 0.67 0.14 0.48 0.10 0.03 0.13 -0.36 -0.03 -0.05 39 1 -0.06 0.01 -0.06 0.01 0.03 0.01 0.03 -0.00 0.02 40 1 0.14 -0.05 0.03 0.20 0.22 0.12 0.17 -0.30 -0.04 41 1 -0.12 -0.05 -0.01 0.03 0.41 0.14 0.21 -0.43 -0.07 42 1 0.04 -0.00 0.01 0.04 0.02 0.02 0.16 0.19 0.14 43 1 0.00 0.17 -0.07 -0.10 0.32 0.20 -0.04 0.15 0.03 44 1 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 45 1 -0.02 -0.06 0.01 0.05 -0.08 -0.08 0.00 -0.04 -0.01 46 1 0.00 -0.05 0.00 0.00 -0.08 -0.06 0.01 -0.03 -0.01 47 1 -0.03 -0.09 -0.01 0.11 -0.17 -0.08 0.01 -0.07 -0.03 48 1 -0.02 -0.07 -0.02 0.07 -0.17 -0.05 0.01 -0.06 -0.03 46 47 48 A A A Frequencies -- 666.8206 675.1661 698.6372 Red. masses -- 7.3950 3.7193 3.5988 Frc consts -- 1.9373 0.9989 1.0349 IR Inten -- 0.2506 17.8509 23.1683 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 0.00 0.00 0.19 0.11 0.14 -0.03 -0.00 -0.02 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 0.12 0.07 0.08 8 7 0.00 0.00 0.00 0.09 0.13 0.07 0.15 0.09 0.11 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 -0.06 -0.04 -0.07 0.01 -0.00 11 6 -0.03 -0.00 -0.01 0.03 -0.06 0.05 -0.04 0.06 -0.05 12 6 -0.00 0.00 0.00 0.06 -0.11 -0.02 -0.07 0.02 -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 0.15 0.05 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.05 0.02 -0.01 20 6 0.01 0.01 0.01 0.02 -0.03 -0.00 0.04 -0.00 0.05 21 6 -0.00 -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 0.02 -0.00 0.01 -0.03 -0.00 23 6 -0.00 -0.01 -0.00 -0.01 0.04 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 -0.12 0.28 -0.00 0.02 0.01 0.01 -0.05 -0.02 27 6 0.36 0.05 0.05 -0.01 0.02 0.01 0.00 -0.04 -0.02 28 6 -0.31 -0.05 -0.01 0.00 -0.01 -0.00 -0.01 0.03 0.01 29 6 0.20 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 -0.14 0.06 -0.23 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 -0.00 -0.00 0.08 -0.25 0.00 -0.05 0.02 -0.22 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 -0.03 36 1 0.00 -0.04 -0.03 -0.03 0.12 0.03 0.02 -0.09 -0.03 37 1 0.01 -0.00 0.00 -0.03 -0.05 -0.14 0.01 0.06 0.12 38 1 0.00 -0.00 -0.00 0.01 0.05 0.12 -0.01 -0.04 -0.01 39 1 0.01 -0.01 0.00 0.01 0.03 0.02 0.04 0.00 -0.00 40 1 0.01 0.04 0.02 0.00 -0.12 -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 -0.01 -0.01 -0.01 -0.54 -0.30 -0.38 -0.21 -0.20 -0.15 43 1 -0.06 -0.01 0.12 -0.04 0.15 0.03 0.07 -0.28 -0.07 44 1 -0.00 -0.00 -0.00 -0.10 -0.05 -0.09 -0.42 -0.35 -0.31 45 1 -0.08 -0.11 0.29 0.00 -0.03 -0.01 -0.01 0.03 0.01 46 1 0.34 0.03 0.09 -0.00 -0.02 -0.01 -0.01 0.02 0.00 47 1 -0.27 -0.03 -0.07 0.01 -0.07 -0.03 -0.03 0.17 0.06 48 1 0.14 0.11 -0.26 0.01 -0.07 -0.02 -0.03 0.16 0.06 49 50 51 A A A Frequencies -- 704.6113 724.6645 736.9740 Red. masses -- 4.1681 5.5618 4.4329 Frc consts -- 1.2192 1.7208 1.4186 IR Inten -- 21.9028 11.3961 9.0344 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 0.02 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 -0.03 0.08 0.01 0.04 -0.03 5 7 0.10 0.06 0.07 0.04 0.05 0.03 -0.01 -0.05 -0.01 6 7 0.05 -0.13 -0.05 0.05 0.21 -0.03 0.04 -0.02 -0.04 7 7 -0.14 -0.09 -0.09 -0.02 -0.04 -0.01 -0.01 0.04 0.02 8 7 -0.11 -0.06 -0.08 -0.00 -0.03 -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 -0.03 0.01 -0.04 -0.03 11 6 -0.04 0.05 -0.04 -0.12 0.06 -0.04 -0.01 -0.11 0.08 12 6 -0.02 -0.07 -0.06 -0.09 -0.01 -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 -0.02 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 0.05 -0.25 -0.06 17 6 0.06 0.02 0.01 0.12 0.00 -0.02 0.02 -0.09 -0.02 18 6 -0.03 0.20 0.06 0.09 -0.17 -0.02 0.02 0.03 0.00 19 6 0.06 0.01 -0.01 0.05 0.03 0.00 -0.02 0.06 0.02 20 6 0.06 -0.01 0.05 0.08 0.03 0.08 -0.02 0.13 0.03 21 6 0.02 0.03 0.01 -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 -0.02 -0.01 23 6 -0.03 0.00 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 0.08 0.03 -0.01 0.02 -0.03 0.03 -0.01 26 6 0.01 -0.07 -0.03 -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 0.05 0.02 -0.02 -0.07 -0.00 -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 0.02 -0.03 -0.03 0.06 0.04 0.04 -0.07 0.14 33 1 0.03 -0.19 -0.20 -0.04 -0.13 -0.34 0.04 -0.12 0.06 34 1 0.07 -0.05 -0.01 0.06 0.01 -0.06 -0.01 -0.20 -0.08 35 1 0.02 -0.05 -0.02 0.12 0.05 0.15 -0.02 0.19 0.11 36 1 0.01 -0.06 -0.03 0.12 -0.21 -0.18 -0.00 0.11 -0.03 37 1 0.00 0.04 0.09 0.12 0.14 0.21 0.01 -0.09 -0.22 38 1 0.10 0.01 0.10 0.01 -0.03 -0.03 -0.09 0.03 0.02 39 1 0.06 0.04 0.01 0.13 -0.07 -0.04 0.11 -0.44 -0.09 40 1 0.14 -0.02 0.05 0.12 0.14 0.11 -0.11 0.45 0.10 41 1 0.11 0.00 0.04 0.14 0.03 0.06 0.02 -0.06 -0.02 42 1 0.04 0.08 0.04 -0.03 -0.04 -0.01 -0.01 0.08 -0.00 43 1 0.08 -0.34 -0.08 0.00 0.14 0.03 -0.01 0.09 0.00 44 1 0.39 0.31 0.27 0.08 0.03 0.05 -0.04 0.01 -0.04 45 1 -0.01 0.03 0.01 -0.06 0.01 0.02 -0.02 -0.05 -0.01 46 1 -0.01 0.01 0.00 -0.03 0.04 0.00 -0.02 -0.04 -0.01 47 1 -0.04 0.22 0.08 -0.00 -0.25 -0.05 -0.02 0.06 0.04 48 1 -0.04 0.21 0.08 0.04 -0.23 -0.08 -0.02 0.07 0.03 52 53 54 A A A Frequencies -- 754.5301 762.7009 781.9564 Red. masses -- 2.1700 7.1387 4.6500 Frc consts -- 0.7279 2.4467 1.6752 IR Inten -- 20.0514 2.4855 11.2069 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 -0.00 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 0.01 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 -0.01 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 -0.02 0.04 -0.01 11 6 -0.02 -0.01 0.01 -0.06 0.04 -0.04 0.00 -0.16 0.14 12 6 -0.02 0.03 -0.00 -0.03 -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 0.01 0.02 14 6 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.10 -0.05 15 6 0.01 -0.03 -0.02 0.00 -0.03 -0.07 0.02 0.08 0.06 16 6 -0.01 0.02 0.01 0.08 0.02 -0.04 0.00 -0.01 -0.00 17 6 0.02 0.01 -0.02 -0.30 -0.16 0.39 -0.02 -0.01 0.04 18 6 0.02 -0.07 -0.01 0.01 -0.02 0.01 0.04 0.06 -0.02 19 6 -0.01 -0.01 0.01 0.18 0.07 -0.14 0.01 0.01 -0.01 20 6 0.01 -0.01 0.00 -0.16 -0.03 -0.00 -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 -0.08 -0.02 0.01 -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 -0.00 -0.01 24 6 -0.02 0.15 0.05 -0.00 0.02 0.01 0.06 -0.01 -0.03 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 -0.01 -0.00 0.00 -0.02 0.08 27 6 0.01 -0.08 -0.03 0.00 -0.01 -0.01 -0.07 0.01 -0.04 28 6 -0.02 0.08 0.03 -0.01 0.01 0.00 0.00 -0.04 0.05 29 6 -0.02 0.08 0.02 -0.00 0.01 0.00 -0.05 -0.01 -0.04 30 6 0.02 -0.16 -0.05 0.00 -0.02 -0.01 -0.04 0.02 0.02 31 6 -0.00 0.05 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 -0.13 0.19 33 1 -0.01 0.03 -0.01 -0.01 -0.11 -0.13 -0.18 0.25 -0.09 34 1 -0.01 0.04 -0.00 0.02 -0.07 -0.06 -0.18 0.32 -0.11 35 1 0.02 0.04 0.04 0.05 -0.00 0.05 -0.03 0.18 0.07 36 1 0.03 -0.04 -0.05 0.04 -0.10 -0.07 0.01 0.07 -0.12 37 1 0.03 0.01 0.00 0.04 0.08 0.13 0.02 -0.21 -0.40 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.06 -0.08 0.04 -0.07 39 1 0.01 0.05 -0.01 -0.29 -0.16 0.42 -0.00 -0.05 0.04 40 1 -0.00 -0.04 -0.00 0.25 0.09 -0.09 0.00 0.02 -0.01 41 1 0.00 0.02 0.01 0.07 0.04 -0.07 0.04 -0.01 -0.01 42 1 0.00 -0.02 0.00 -0.03 0.01 -0.01 -0.02 -0.19 0.02 43 1 -0.15 0.77 0.17 -0.02 0.10 0.04 0.01 0.01 -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 -0.30 -0.10 -0.00 -0.05 -0.02 -0.09 0.04 0.10 46 1 0.04 -0.25 -0.08 0.01 -0.04 -0.02 -0.13 0.04 0.06 47 1 -0.03 0.15 0.05 -0.01 0.01 0.01 0.02 -0.01 0.03 48 1 -0.04 0.19 0.06 0.00 0.02 0.00 -0.01 0.00 -0.03 55 56 57 A A A Frequencies -- 789.4724 792.7527 803.9583 Red. masses -- 5.0589 3.8885 1.8143 Frc consts -- 1.8577 1.4398 0.6909 IR Inten -- 3.1915 15.7453 51.4514 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.03 -0.03 0.01 -0.07 -0.00 0.01 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 -0.04 0.08 -0.00 -0.01 0.01 5 7 -0.02 -0.07 -0.02 0.02 0.02 0.02 0.00 -0.00 0.00 6 7 0.06 -0.01 0.03 -0.08 -0.02 0.15 0.00 -0.02 -0.00 7 7 0.00 0.05 0.00 -0.01 -0.01 -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 0.13 0.04 -0.06 0.06 0.02 -0.03 -0.00 0.01 0.00 10 6 0.03 -0.00 -0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.18 -0.01 -0.01 0.18 0.11 -0.08 0.01 0.01 -0.01 12 6 0.12 -0.08 0.13 -0.05 -0.04 -0.08 0.00 -0.01 -0.00 13 6 0.02 -0.08 -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 0.00 0.00 -0.01 0.00 0.00 -0.00 18 6 0.13 0.05 -0.01 0.02 0.00 -0.08 -0.03 0.13 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 0.01 0.00 0.00 -0.00 22 6 0.06 0.02 -0.04 0.02 0.03 -0.09 0.03 -0.15 -0.03 23 6 -0.00 0.03 0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 0.14 0.03 -0.07 0.07 0.04 -0.02 0.01 -0.10 -0.03 25 6 -0.04 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.01 -0.06 0.20 0.03 -0.03 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 0.16 0.02 -0.01 0.08 0.01 -0.05 -0.02 29 6 -0.12 0.01 -0.11 -0.07 0.02 -0.05 0.01 -0.05 -0.01 30 6 -0.08 -0.01 0.04 -0.04 -0.03 0.01 -0.01 0.09 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 0.10 0.05 0.07 -0.06 -0.26 0.00 0.01 -0.02 33 1 0.10 -0.04 0.20 -0.02 -0.08 -0.20 0.01 -0.02 -0.01 34 1 0.05 -0.11 0.10 0.04 -0.03 -0.04 0.01 -0.02 0.00 35 1 0.09 0.18 0.20 -0.09 -0.36 -0.32 0.00 -0.03 -0.01 36 1 0.11 -0.18 -0.27 -0.14 0.12 0.38 -0.00 -0.00 0.02 37 1 0.12 0.08 0.05 -0.16 0.03 0.20 -0.01 0.02 0.05 38 1 -0.03 0.00 -0.04 0.09 -0.03 0.07 0.01 -0.00 0.00 39 1 -0.05 0.19 0.03 0.05 -0.16 -0.04 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 0.03 -0.14 -0.03 0.00 -0.00 -0.00 42 1 0.04 0.09 0.00 -0.03 -0.02 -0.01 -0.00 0.01 -0.00 43 1 0.02 -0.04 -0.00 -0.03 0.05 -0.06 -0.17 0.82 0.19 44 1 -0.06 0.02 -0.03 0.02 0.01 0.01 -0.00 0.00 -0.00 45 1 -0.21 -0.07 0.20 -0.06 -0.12 0.09 -0.04 0.27 0.09 46 1 -0.30 -0.04 0.07 -0.15 -0.10 0.04 -0.04 0.29 0.10 47 1 0.07 -0.02 0.08 0.08 -0.01 0.01 -0.00 0.04 0.01 48 1 -0.00 0.04 -0.11 -0.01 0.01 -0.06 -0.01 0.05 0.02 58 59 60 A A A Frequencies -- 853.8347 860.8041 869.0999 Red. masses -- 1.4225 1.4408 1.3736 Frc consts -- 0.6110 0.6290 0.6113 IR Inten -- 3.2312 66.0055 9.9557 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.00 -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 -0.00 0.00 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 0.02 -0.01 0.03 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 0.00 -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 -0.02 0.01 -0.02 -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 -0.01 0.08 0.02 0.03 -0.14 -0.03 -0.00 -0.00 0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -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 0.04 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 0.06 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 -0.01 -0.00 0.00 -0.00 0.02 -0.10 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 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 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 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 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 34 1 -0.01 -0.04 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.00 0.00 0.01 37 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.42 0.09 -0.03 0.12 0.02 -0.00 0.01 0.00 40 1 0.10 -0.45 -0.11 -0.17 0.83 0.19 -0.00 0.00 0.00 41 1 -0.14 0.70 0.16 -0.09 0.42 0.10 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.00 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 -0.00 -0.01 -0.10 0.60 0.22 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.25 -0.09 47 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.09 0.59 0.21 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.05 -0.25 -0.10 61 62 63 A A A Frequencies -- 882.0892 893.1253 897.2522 Red. masses -- 4.8080 1.6452 1.4413 Frc consts -- 2.2041 0.7732 0.6836 IR Inten -- 33.6979 27.2180 13.1180 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 0.02 0.02 6 7 0.04 -0.02 0.09 -0.00 0.02 0.01 -0.00 0.00 -0.00 7 7 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 8 7 -0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.02 0.02 9 7 -0.02 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 10 6 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.01 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 -0.02 -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 -0.01 0.01 0.00 -0.00 0.00 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 0.06 -0.07 0.03 -0.08 -0.03 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.13 -0.10 -0.09 22 6 0.35 0.10 -0.10 0.01 0.04 -0.01 -0.01 -0.00 -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 0.00 -0.02 -0.02 0.12 0.04 -0.00 -0.00 0.00 25 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 26 6 -0.05 0.01 -0.09 0.00 -0.04 -0.02 0.00 0.00 0.00 27 6 0.05 -0.01 0.13 0.02 -0.09 -0.02 -0.00 0.00 -0.00 28 6 -0.12 -0.01 -0.10 -0.01 -0.02 -0.01 0.00 0.00 0.00 29 6 0.01 -0.02 0.16 0.02 -0.11 -0.03 -0.00 0.00 -0.00 30 6 0.03 0.00 -0.02 -0.01 0.07 0.02 -0.00 -0.00 0.00 31 6 -0.02 -0.00 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 32 1 -0.10 0.04 -0.02 -0.01 0.00 -0.00 0.01 -0.01 0.00 33 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 34 1 0.03 -0.00 0.04 0.00 0.00 0.00 -0.01 0.00 -0.00 35 1 0.03 0.03 0.04 0.00 0.00 0.00 -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 0.00 -0.00 -0.00 -0.01 -0.01 38 1 0.02 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 39 1 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 41 1 0.04 -0.10 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 0.03 0.03 0.02 0.00 0.00 0.00 0.65 0.52 0.48 43 1 0.58 0.17 -0.27 0.05 -0.09 -0.04 -0.01 -0.00 0.00 44 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.13 0.10 0.09 45 1 0.03 0.14 -0.05 -0.02 0.13 0.04 -0.00 -0.00 0.00 46 1 0.10 -0.18 0.04 -0.08 0.53 0.18 -0.00 -0.00 -0.00 47 1 -0.21 0.08 0.04 -0.04 0.16 0.06 0.00 -0.00 -0.00 48 1 -0.10 -0.26 0.08 -0.13 0.69 0.25 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 928.3517 932.8843 936.9268 Red. masses -- 1.4279 3.1070 3.7177 Frc consts -- 0.7250 1.5931 1.9228 IR Inten -- 4.2622 16.0512 5.2641 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 -0.04 -0.01 -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 -0.02 0.08 0.03 -0.13 0.06 0.03 -0.09 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 0.06 -0.01 0.10 -0.11 0.02 -0.16 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 -0.01 -0.01 -0.09 -0.03 -0.01 11 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 -0.03 -0.01 12 6 -0.01 -0.01 0.03 -0.10 -0.04 0.19 -0.08 -0.02 0.13 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.03 0.01 0.00 14 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 0.03 0.04 15 6 0.00 -0.00 0.00 0.02 -0.02 0.04 -0.02 -0.01 -0.04 16 6 0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.01 -0.00 0.03 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.06 0.03 -0.04 -0.12 -0.05 0.06 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.03 0.01 -0.01 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.02 -0.01 0.01 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 -0.01 -0.15 -0.01 -0.12 0.23 0.01 0.18 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 0.03 0.01 -0.01 -0.05 -0.01 0.02 25 6 -0.12 -0.09 -0.09 0.01 0.03 0.03 0.01 0.01 0.01 26 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 0.03 -0.01 0.05 27 6 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 0.07 -0.01 0.05 29 6 -0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.03 -0.09 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 0.01 -0.01 0.00 0.05 -0.05 0.03 0.07 -0.17 -0.07 33 1 -0.00 0.00 -0.05 -0.02 -0.02 -0.40 -0.03 0.01 -0.30 34 1 0.05 0.03 0.07 0.36 0.21 0.50 0.26 0.17 0.36 35 1 -0.00 0.00 0.00 -0.02 0.05 0.02 -0.07 -0.07 -0.11 36 1 -0.00 0.01 0.01 -0.01 0.06 0.02 -0.08 0.20 0.27 37 1 -0.00 -0.01 -0.01 -0.01 -0.05 -0.09 -0.11 -0.05 -0.02 38 1 0.01 0.00 -0.02 0.11 0.04 -0.15 0.05 0.03 -0.08 39 1 0.00 -0.00 0.01 0.05 -0.01 0.07 0.04 -0.02 0.04 40 1 0.01 0.00 0.00 0.09 0.02 0.03 0.06 0.01 0.02 41 1 0.01 0.01 0.00 0.08 0.01 0.01 0.04 0.06 0.02 42 1 -0.13 -0.12 -0.11 0.07 -0.03 -0.03 0.05 -0.03 -0.01 43 1 -0.01 -0.00 -0.00 -0.27 -0.03 -0.03 0.42 0.07 0.04 44 1 0.64 0.51 0.48 -0.20 -0.08 -0.07 -0.10 -0.02 -0.02 45 1 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 0.07 0.00 0.06 46 1 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.02 0.02 -0.05 47 1 -0.00 -0.00 -0.00 -0.06 -0.03 -0.01 0.11 0.05 0.02 48 1 -0.00 -0.00 0.00 -0.04 -0.03 0.05 0.07 0.06 -0.08 67 68 69 A A A Frequencies -- 988.9270 993.1915 998.3490 Red. masses -- 3.5937 2.7861 2.7352 Frc consts -- 2.0707 1.6192 1.6062 IR Inten -- 8.2595 20.5119 67.0128 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.01 0.08 3 9 0.00 -0.00 -0.00 0.01 0.00 0.01 0.09 0.01 0.03 4 8 0.02 0.01 -0.04 -0.01 -0.02 0.02 -0.01 0.00 -0.01 5 7 -0.04 0.04 0.06 -0.04 -0.03 0.06 0.01 0.02 -0.00 6 7 0.01 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.00 0.01 7 7 -0.07 0.08 0.01 -0.06 0.09 0.00 0.02 -0.02 -0.01 8 7 0.19 -0.17 -0.08 0.14 -0.11 -0.07 -0.03 0.02 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.06 -0.15 0.00 -0.05 0.13 0.00 0.03 -0.05 0.01 11 6 -0.04 -0.07 -0.08 0.03 0.07 0.07 -0.02 -0.04 -0.03 12 6 -0.03 0.03 0.02 0.00 -0.06 0.02 -0.04 0.00 0.00 13 6 0.01 0.02 0.01 0.00 -0.01 -0.01 0.07 0.05 -0.04 14 6 -0.01 0.11 0.06 0.00 -0.09 -0.05 0.00 0.05 0.02 15 6 -0.04 0.02 -0.06 0.04 -0.02 0.05 -0.02 0.01 -0.02 16 6 0.00 -0.02 -0.01 -0.01 0.02 -0.00 -0.03 0.01 -0.05 17 6 -0.01 0.06 0.01 0.01 -0.08 -0.02 -0.01 -0.04 -0.03 18 6 0.04 0.01 0.00 -0.03 -0.00 -0.00 0.02 0.00 0.00 19 6 -0.01 0.01 0.01 -0.00 -0.01 -0.04 -0.07 0.03 -0.20 20 6 -0.00 -0.05 -0.03 -0.00 0.05 0.06 -0.01 -0.03 0.22 21 6 -0.04 -0.07 0.12 -0.01 -0.05 0.07 -0.00 0.01 -0.01 22 6 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 23 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.06 -0.00 -0.04 24 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 25 6 0.00 0.12 -0.12 -0.02 0.11 -0.10 0.01 -0.02 0.02 26 6 -0.00 -0.00 -0.01 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 -0.02 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.00 29 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.00 0.01 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 -0.03 -0.24 -0.17 0.03 0.22 0.15 -0.03 -0.11 -0.08 33 1 -0.04 0.11 0.03 0.02 -0.09 -0.08 -0.03 0.04 -0.10 34 1 0.01 0.09 0.07 0.09 -0.18 0.01 0.05 0.07 0.07 35 1 0.02 -0.09 -0.01 -0.02 0.08 0.01 0.01 -0.05 -0.02 36 1 -0.03 -0.01 0.16 0.02 0.00 -0.14 -0.01 -0.00 0.08 37 1 -0.05 0.18 0.32 0.05 -0.15 -0.27 -0.03 0.08 0.14 38 1 -0.13 0.01 0.21 0.07 -0.02 -0.16 -0.02 0.01 0.08 39 1 0.10 -0.41 -0.08 -0.19 0.52 0.05 -0.41 0.21 -0.29 40 1 -0.01 -0.05 -0.00 -0.06 0.06 -0.07 -0.39 0.06 -0.48 41 1 -0.09 0.29 0.06 0.10 -0.35 -0.04 -0.02 -0.17 0.21 42 1 -0.21 0.13 0.14 -0.18 0.14 0.08 0.05 -0.03 -0.01 43 1 -0.03 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 44 1 -0.14 0.22 -0.03 -0.13 0.19 -0.03 0.01 -0.03 0.01 45 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.02 -0.01 48 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.01 0.01 70 71 72 A A A Frequencies -- 1001.1884 1005.3320 1023.4520 Red. masses -- 1.3506 1.5634 1.3492 Frc consts -- 0.7976 0.9310 0.8326 IR Inten -- 0.0123 2.8403 0.3467 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 0.00 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.01 0.01 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 -0.01 -0.03 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.02 -0.08 -0.04 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.02 0.03 -0.02 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.02 0.02 0.02 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.02 0.07 0.05 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.03 0.01 -0.04 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.03 -0.11 -0.02 0.00 -0.00 -0.00 18 6 -0.00 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.02 -0.02 0.04 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.01 0.08 -0.03 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -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 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 24 6 0.00 -0.02 -0.01 0.02 0.00 -0.01 -0.00 0.03 0.01 25 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 26 6 -0.02 0.11 0.04 -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 0.02 -0.12 -0.04 -0.02 -0.00 -0.01 -0.00 -0.01 -0.01 29 6 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.10 0.04 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 31 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 32 1 0.00 0.00 0.00 -0.00 -0.28 -0.13 -0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.01 0.02 0.11 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 -0.08 0.04 -0.06 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.02 -0.09 -0.06 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.05 0.07 0.20 0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 -0.08 0.07 0.17 0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.08 -0.00 0.01 -0.00 0.00 0.00 39 1 -0.00 -0.02 -0.01 -0.09 0.69 0.21 -0.00 0.00 0.00 40 1 -0.01 -0.00 -0.01 0.08 0.06 0.13 -0.00 0.00 0.00 41 1 -0.00 0.01 0.01 0.11 -0.36 -0.14 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 43 1 0.00 -0.02 -0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.01 44 1 0.00 -0.00 0.00 0.03 -0.02 -0.00 -0.00 -0.00 0.00 45 1 0.09 -0.61 -0.22 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 46 1 0.01 -0.04 -0.01 -0.00 -0.00 0.00 -0.11 0.71 0.22 47 1 -0.11 0.68 0.24 -0.02 0.01 0.00 -0.00 0.04 -0.00 48 1 -0.01 0.05 0.02 -0.00 -0.00 0.02 0.11 -0.59 -0.20 73 74 75 A A A Frequencies -- 1032.8424 1047.0204 1051.3998 Red. masses -- 2.5588 2.9080 2.3340 Frc consts -- 1.6082 1.8783 1.5202 IR Inten -- 32.5706 8.0952 70.9531 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 -0.00 -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 -0.01 -0.03 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 -0.11 0.05 0.01 0.02 0.01 -0.03 0.06 0.12 11 6 0.01 0.07 -0.00 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 -0.01 -0.03 -0.04 13 6 0.09 0.08 0.04 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.08 -0.00 -0.05 0.01 -0.01 -0.02 -0.02 0.05 -0.12 15 6 0.02 0.01 0.04 -0.00 -0.00 0.01 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 0.02 -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 -0.00 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 0.01 -0.00 -0.01 0.03 -0.01 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 25 6 0.01 -0.02 0.02 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 0.00 -0.01 27 6 0.00 0.00 0.01 -0.11 0.04 -0.15 0.01 -0.00 0.01 28 6 0.02 -0.00 0.01 -0.12 0.03 -0.16 0.00 -0.00 0.01 29 6 -0.00 0.01 -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 0.27 0.08 -0.02 0.01 -0.00 -0.03 -0.40 -0.06 33 1 -0.12 0.09 -0.37 -0.01 -0.01 -0.06 0.01 -0.10 -0.07 34 1 0.25 0.07 0.22 0.04 -0.03 0.01 -0.01 -0.03 -0.04 35 1 0.13 0.03 0.14 -0.00 -0.04 -0.04 0.12 -0.41 -0.24 36 1 0.10 -0.30 -0.34 -0.00 -0.01 0.01 0.02 -0.36 -0.05 37 1 0.14 0.17 0.18 -0.01 -0.01 0.00 -0.05 0.22 0.46 38 1 -0.10 -0.00 0.15 0.01 -0.00 -0.02 0.01 0.03 -0.07 39 1 -0.07 0.29 0.06 -0.00 -0.01 -0.01 0.02 -0.08 -0.03 40 1 -0.07 -0.00 0.10 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.08 -0.13 -0.01 0.01 -0.01 -0.06 0.01 0.01 42 1 0.03 -0.02 0.02 -0.00 0.01 0.00 0.07 -0.04 -0.05 43 1 0.04 0.01 -0.02 -0.06 -0.02 0.08 -0.09 -0.04 0.09 44 1 -0.07 0.02 0.06 -0.02 0.01 0.01 0.09 -0.04 -0.08 45 1 -0.00 0.00 -0.00 0.39 -0.02 0.20 -0.05 -0.01 -0.02 46 1 0.00 -0.01 0.00 0.07 0.11 -0.45 0.00 -0.01 0.02 47 1 0.02 -0.00 0.02 0.04 0.16 -0.41 -0.01 -0.01 0.02 48 1 -0.01 0.01 -0.02 0.37 0.02 0.23 -0.03 -0.00 -0.01 76 77 78 A A A Frequencies -- 1061.1307 1084.7248 1098.1546 Red. masses -- 3.5541 2.6542 2.5280 Frc consts -- 2.3578 1.8400 1.7962 IR Inten -- 39.0991 50.8152 58.9005 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 2 9 -0.00 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 -0.01 -0.04 -0.02 0.03 -0.00 0.01 -0.02 5 7 0.05 -0.02 -0.04 0.02 -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 0.28 -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 -0.04 0.07 0.13 0.01 -0.01 0.12 0.09 11 6 0.05 0.06 -0.05 -0.04 -0.04 -0.01 0.02 -0.08 0.00 12 6 -0.04 0.06 0.02 -0.09 -0.04 -0.00 -0.03 -0.04 -0.04 13 6 -0.03 0.03 0.01 0.14 0.01 -0.01 0.08 -0.01 0.00 14 6 -0.03 -0.03 0.02 0.09 -0.02 0.04 -0.00 0.02 0.02 15 6 -0.01 -0.01 -0.02 -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 -0.08 -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 0.01 -0.02 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 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.03 -0.03 -0.10 -0.03 0.05 25 6 -0.04 0.08 -0.02 -0.02 0.03 -0.00 -0.00 0.01 -0.00 26 6 0.01 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.01 -0.04 -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 0.29 0.10 -0.17 -0.02 -0.11 0.23 -0.25 0.08 33 1 -0.05 0.11 -0.00 -0.07 0.04 -0.29 -0.01 -0.07 -0.12 34 1 -0.08 0.37 0.13 0.18 -0.11 0.08 0.05 -0.14 -0.05 35 1 0.01 0.19 0.17 -0.13 0.01 -0.13 0.02 0.00 0.04 36 1 0.04 0.01 -0.15 -0.09 0.30 0.31 0.00 -0.02 0.02 37 1 0.09 -0.02 -0.12 -0.11 -0.19 -0.22 -0.00 0.04 0.08 38 1 -0.08 -0.01 0.14 0.10 -0.01 -0.14 0.09 0.01 -0.16 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 -0.09 -0.05 0.08 -0.05 -0.02 0.03 41 1 0.02 -0.03 0.01 0.14 0.08 -0.13 0.02 0.03 -0.05 42 1 0.30 -0.23 -0.16 0.13 -0.09 -0.06 0.02 0.00 -0.01 43 1 0.11 0.05 -0.09 -0.25 -0.11 0.25 0.49 0.21 -0.51 44 1 0.29 -0.13 -0.24 0.05 -0.02 -0.05 0.01 -0.01 -0.02 45 1 0.08 0.00 0.03 -0.16 -0.01 -0.05 0.23 0.03 0.05 46 1 0.01 0.02 -0.07 -0.04 -0.04 0.13 0.01 0.04 -0.11 47 1 0.03 0.02 -0.04 -0.08 -0.03 0.05 0.06 0.01 -0.01 48 1 0.05 0.01 0.00 -0.10 -0.03 0.02 0.14 0.04 -0.04 79 80 81 A A A Frequencies -- 1128.6634 1144.7126 1150.8280 Red. masses -- 1.8358 1.9626 2.4643 Frc consts -- 1.3779 1.5152 1.9229 IR Inten -- 28.7274 25.7403 54.0320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 2 9 0.01 -0.01 0.04 -0.00 -0.00 0.01 -0.01 0.00 -0.03 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 0.04 6 7 0.05 0.02 -0.02 -0.05 -0.01 -0.02 0.08 0.03 -0.06 7 7 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.10 -0.04 0.09 0.01 0.06 0.08 -0.13 11 6 -0.04 -0.01 0.01 0.13 -0.11 -0.12 -0.04 -0.11 -0.09 12 6 0.03 0.03 0.04 0.00 -0.00 -0.00 -0.04 0.00 0.04 13 6 0.02 0.02 -0.07 0.00 -0.01 -0.02 -0.00 -0.01 0.00 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 0.04 0.09 0.01 0.15 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 0.00 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 0.01 21 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.04 -0.02 -0.03 22 6 -0.02 -0.00 -0.01 0.03 0.00 0.03 -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 -0.04 -0.01 0.02 0.00 0.01 -0.03 -0.03 -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 -0.01 -0.01 0.02 0.01 0.01 -0.01 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 0.00 0.00 -0.01 -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 -0.00 32 1 -0.16 -0.00 -0.09 0.26 -0.15 -0.03 -0.35 -0.06 -0.33 33 1 0.03 0.02 0.08 0.01 -0.03 -0.02 -0.07 0.22 -0.06 34 1 -0.05 0.06 0.01 0.00 -0.07 -0.04 0.14 -0.19 0.03 35 1 -0.01 -0.06 -0.06 0.13 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 0.01 0.00 37 1 -0.03 0.02 0.04 0.19 0.17 0.13 0.02 0.04 0.03 38 1 -0.01 -0.01 0.07 0.12 0.00 -0.18 0.06 -0.03 -0.11 39 1 -0.29 -0.04 -0.16 -0.08 -0.04 -0.07 0.19 0.00 0.15 40 1 0.14 -0.03 0.24 0.02 -0.01 0.03 -0.19 0.00 -0.20 41 1 0.74 0.22 -0.22 0.18 0.05 -0.05 -0.35 -0.10 0.11 42 1 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.13 -0.13 -0.04 43 1 0.10 0.05 -0.12 -0.19 -0.11 0.21 0.12 0.05 -0.14 44 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.03 0.01 45 1 0.07 0.01 0.01 -0.21 -0.04 0.01 0.21 0.03 -0.00 46 1 0.01 0.02 -0.05 0.14 0.07 -0.14 -0.09 -0.03 0.06 47 1 0.02 0.00 0.00 0.12 0.07 -0.14 -0.08 -0.05 0.11 48 1 0.05 0.01 -0.02 -0.24 -0.05 0.02 0.22 0.05 -0.02 82 83 84 A A A Frequencies -- 1154.8470 1176.8004 1190.5859 Red. masses -- 1.4189 1.7653 1.7607 Frc consts -- 1.1150 1.4404 1.4705 IR Inten -- 5.1833 71.4195 45.5528 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 0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.00 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 0.00 6 7 -0.05 -0.01 -0.01 0.01 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 -0.03 0.03 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.07 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.02 0.01 0.03 0.00 0.00 0.02 0.00 -0.00 -0.01 11 6 0.06 -0.01 -0.02 -0.00 -0.01 -0.03 0.00 -0.01 -0.00 12 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.04 -0.02 13 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 14 6 -0.04 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.00 15 6 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.01 -0.09 0.01 -0.11 -0.00 0.00 -0.01 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.01 -0.00 0.00 18 6 0.01 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 -0.06 -0.01 -0.00 -0.00 20 6 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.01 -0.00 -0.00 21 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.04 0.05 -0.11 22 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -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 -0.08 -0.04 0.15 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 0.05 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 0.16 -0.02 0.05 -0.07 0.03 -0.07 -0.00 -0.00 -0.01 33 1 0.02 -0.06 0.01 -0.00 0.02 -0.03 -0.02 0.05 -0.01 34 1 -0.03 0.02 -0.02 0.01 -0.04 -0.02 -0.05 0.11 -0.00 35 1 0.05 0.06 0.11 -0.01 0.05 0.03 0.00 0.00 0.01 36 1 0.03 -0.07 -0.11 0.00 0.03 0.00 0.00 -0.00 -0.00 37 1 0.06 0.05 0.04 0.01 -0.01 -0.03 0.00 0.01 0.01 38 1 0.03 0.01 -0.03 -0.00 -0.00 -0.03 0.01 0.00 0.00 39 1 -0.06 -0.01 -0.05 0.30 0.03 0.24 0.03 0.00 0.03 40 1 0.05 -0.00 0.05 0.63 0.01 0.52 0.03 -0.00 0.03 41 1 0.13 0.04 -0.03 -0.30 -0.09 0.08 -0.03 -0.01 0.01 42 1 -0.03 0.03 0.01 0.04 -0.04 0.00 -0.37 0.58 -0.11 43 1 -0.06 -0.03 0.06 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.01 -0.01 -0.01 0.03 -0.01 -0.02 -0.46 0.20 0.42 45 1 0.31 0.06 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 46 1 -0.35 -0.20 0.43 0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.28 -0.14 0.27 0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.47 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1194.1193 1215.7443 1223.2530 Red. masses -- 1.9374 1.2224 2.5955 Frc consts -- 1.6276 1.0645 2.2882 IR Inten -- 15.6837 8.6089 22.9364 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 0.01 0.08 0.00 0.00 0.00 0.02 0.01 0.01 6 7 -0.04 -0.02 0.04 -0.01 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.03 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 0.03 -0.03 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 0.07 0.02 -0.09 0.01 0.00 0.02 0.11 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 0.01 0.02 -0.00 -0.00 -0.00 -0.05 -0.04 -0.07 13 6 -0.11 -0.01 -0.02 -0.01 -0.00 0.00 -0.14 -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 -0.01 -0.00 0.00 0.02 0.00 0.04 16 6 -0.03 -0.01 0.02 -0.00 -0.00 0.01 -0.04 -0.03 0.09 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 0.01 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 0.03 -0.04 20 6 0.03 -0.00 0.04 0.00 0.00 0.00 0.05 0.00 0.04 21 6 0.06 -0.03 -0.05 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 -0.01 0.01 25 6 -0.02 0.03 0.01 -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 0.01 -0.00 0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 28 6 -0.01 -0.00 -0.00 -0.02 -0.02 0.03 0.01 0.00 -0.01 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 -0.26 33 1 -0.12 0.46 0.05 -0.01 0.02 -0.00 -0.09 0.13 -0.04 34 1 0.19 -0.44 -0.07 0.01 -0.02 -0.01 0.08 -0.11 -0.04 35 1 0.08 -0.17 -0.08 -0.00 0.01 0.01 -0.09 0.17 0.07 36 1 0.00 -0.14 -0.01 -0.00 0.01 -0.00 -0.01 0.17 0.04 37 1 -0.01 0.10 0.16 0.00 -0.00 -0.01 0.01 -0.10 -0.15 38 1 -0.07 -0.01 0.10 0.00 0.00 0.00 0.03 0.01 -0.01 39 1 -0.01 0.01 -0.01 -0.03 -0.00 -0.03 -0.36 -0.02 -0.41 40 1 0.19 0.02 0.10 0.03 0.00 0.01 0.31 0.03 0.17 41 1 0.17 0.04 -0.00 0.03 0.01 -0.00 0.32 0.08 -0.05 42 1 0.25 -0.25 -0.06 0.00 -0.00 -0.00 -0.01 0.03 -0.01 43 1 -0.01 -0.01 0.02 -0.05 -0.02 0.04 0.07 0.03 -0.08 44 1 -0.17 0.12 0.11 -0.00 0.00 0.00 -0.01 -0.00 0.01 45 1 -0.04 -0.00 -0.00 0.41 0.05 0.05 -0.05 -0.00 -0.01 46 1 -0.02 -0.02 0.04 0.15 0.12 -0.30 0.01 -0.00 -0.00 47 1 0.00 0.01 -0.02 -0.33 -0.23 0.50 0.06 0.04 -0.08 48 1 -0.01 -0.00 0.01 -0.50 -0.06 -0.06 0.08 0.01 0.01 88 89 90 A A A Frequencies -- 1244.9232 1254.0320 1257.9464 Red. masses -- 3.4285 1.7412 1.7773 Frc consts -- 3.1307 1.6133 1.6570 IR Inten -- 33.3138 46.2259 15.4334 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 -0.01 0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.01 -0.03 -0.01 0.03 0.02 0.00 -0.02 5 7 -0.01 0.00 0.01 0.04 -0.03 -0.02 -0.03 0.03 0.01 6 7 0.04 0.00 0.02 -0.02 -0.00 -0.01 -0.02 0.00 -0.03 7 7 0.00 -0.01 -0.00 -0.03 0.05 -0.01 0.02 -0.04 0.02 8 7 0.00 0.01 -0.01 -0.02 -0.04 0.06 0.02 0.03 -0.05 9 7 -0.10 -0.03 0.05 -0.02 -0.01 0.01 -0.02 -0.01 0.01 10 6 -0.00 -0.01 0.02 0.07 0.04 -0.07 -0.06 -0.03 0.04 11 6 -0.03 0.01 -0.01 0.03 -0.05 0.03 0.01 0.04 -0.03 12 6 0.00 -0.00 -0.01 -0.03 -0.00 0.02 0.03 -0.00 -0.01 13 6 0.01 -0.00 0.01 -0.05 -0.00 -0.01 0.03 0.00 0.01 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.02 0.02 15 6 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.03 16 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.02 0.01 -0.02 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.02 -0.02 0.05 19 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 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 -0.05 -0.05 -0.02 0.04 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.01 24 6 -0.12 -0.03 0.02 0.08 0.02 -0.03 0.12 0.03 -0.04 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 26 6 -0.07 -0.05 0.11 -0.02 -0.01 0.02 -0.02 -0.01 0.01 27 6 -0.13 -0.03 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.03 28 6 0.10 0.02 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.02 29 6 0.09 0.03 -0.05 -0.00 -0.01 0.02 -0.01 -0.01 0.03 30 6 0.28 0.10 -0.14 0.08 0.02 -0.03 0.07 0.02 -0.02 31 6 -0.04 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 32 1 -0.01 -0.03 -0.01 -0.06 0.12 0.05 0.02 -0.07 -0.08 33 1 -0.01 0.04 0.01 -0.01 -0.03 -0.06 0.03 -0.04 0.04 34 1 0.01 -0.05 -0.03 0.03 0.18 0.12 -0.04 -0.08 -0.07 35 1 -0.03 0.01 -0.02 0.05 -0.09 -0.03 -0.02 0.08 0.06 36 1 -0.00 0.04 0.02 -0.00 -0.08 0.01 0.01 0.04 -0.04 37 1 -0.02 -0.03 -0.03 -0.01 0.07 0.10 0.03 -0.03 -0.06 38 1 -0.02 0.00 0.03 0.09 -0.00 -0.13 -0.05 0.00 0.07 39 1 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 0.03 -0.00 0.03 40 1 -0.00 -0.00 -0.00 0.10 0.01 0.06 -0.08 -0.01 -0.05 41 1 -0.00 0.00 -0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 42 1 0.05 -0.05 -0.01 -0.31 0.38 0.01 0.24 -0.30 -0.00 43 1 -0.36 -0.15 0.30 0.30 0.12 -0.25 0.44 0.17 -0.36 44 1 -0.05 0.03 0.03 0.35 -0.23 -0.24 -0.29 0.19 0.19 45 1 -0.43 -0.10 0.10 -0.28 -0.04 0.00 -0.31 -0.04 -0.01 46 1 -0.38 -0.18 0.35 -0.12 -0.07 0.15 -0.12 -0.07 0.16 47 1 0.12 0.02 -0.01 -0.03 -0.02 0.02 -0.06 -0.03 0.03 48 1 0.02 0.03 -0.07 -0.18 -0.03 0.01 -0.24 -0.05 0.02 91 92 93 A A A Frequencies -- 1276.9846 1286.3758 1327.4574 Red. masses -- 1.7351 2.0289 5.0021 Frc consts -- 1.6671 1.9781 5.1933 IR Inten -- 9.3724 36.7637 8.3544 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 -0.02 -0.02 -0.00 0.01 0.00 -0.00 -0.00 5 7 0.01 -0.05 0.07 0.01 0.07 -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 0.03 0.01 -0.04 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 -0.01 -0.03 0.09 0.11 0.05 0.04 -0.01 -0.00 -0.01 11 6 -0.01 0.04 -0.03 0.01 -0.06 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 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.00 -0.01 15 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.04 -0.01 0.01 16 6 0.06 0.03 -0.09 0.02 0.02 -0.04 0.00 -0.00 0.00 17 6 -0.05 -0.01 -0.00 -0.05 -0.01 -0.02 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 -0.02 -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 -0.02 0.05 -0.01 -0.00 -0.00 24 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.08 -0.11 0.34 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 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 -0.11 28 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.08 0.07 -0.14 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.15 0.01 -0.09 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.12 -0.03 0.16 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 32 1 0.02 -0.11 -0.09 -0.15 0.26 0.06 0.04 -0.02 -0.01 33 1 -0.08 0.27 0.05 0.06 -0.24 -0.10 0.01 -0.03 -0.01 34 1 0.06 -0.28 -0.12 -0.02 0.29 0.14 -0.02 -0.00 -0.01 35 1 -0.04 0.08 0.04 0.03 -0.06 -0.04 0.03 0.01 0.04 36 1 0.01 0.06 -0.03 -0.01 -0.03 0.06 -0.00 -0.02 -0.02 37 1 0.02 -0.05 -0.07 -0.02 0.04 0.08 0.03 0.02 0.01 38 1 -0.10 -0.00 0.10 0.09 -0.00 -0.19 -0.01 -0.00 0.01 39 1 0.42 0.01 0.43 0.40 0.01 0.40 -0.00 0.00 -0.00 40 1 -0.25 -0.00 -0.22 -0.12 0.01 -0.15 -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 -0.13 0.21 -0.04 0.10 -0.17 0.05 0.00 -0.00 -0.00 43 1 0.02 0.01 -0.02 -0.03 -0.02 0.02 -0.02 0.01 -0.09 44 1 0.22 -0.14 -0.15 -0.20 0.12 0.15 -0.01 0.01 0.00 45 1 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.41 -0.04 -0.08 46 1 -0.00 -0.00 0.01 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 0.03 0.01 -0.00 0.39 0.09 -0.06 94 95 96 A A A Frequencies -- 1333.5750 1343.8605 1345.6673 Red. masses -- 6.1302 3.4378 1.7808 Frc consts -- 6.4233 3.6579 1.9000 IR Inten -- 78.2759 27.5154 16.9329 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 -0.00 0.03 -0.00 0.00 -0.00 3 9 -0.17 -0.03 -0.03 -0.03 -0.01 -0.00 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 0.00 -0.00 0.00 -0.06 0.06 -0.00 0.02 -0.01 6 7 -0.00 -0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 7 7 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 8 7 0.00 -0.00 -0.00 -0.03 0.02 0.02 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 0.04 -0.01 0.10 -0.06 -0.02 0.01 0.00 0.00 0.00 11 6 0.01 0.01 -0.02 0.02 -0.11 -0.03 -0.01 0.00 -0.00 12 6 0.00 0.01 -0.01 -0.00 0.03 -0.02 0.00 -0.01 0.00 13 6 -0.08 0.03 -0.21 -0.03 -0.05 0.21 0.00 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 0.05 -0.03 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.15 0.02 -0.22 0.10 0.05 -0.14 -0.00 -0.00 0.00 17 6 -0.11 -0.07 0.20 -0.11 -0.01 -0.08 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 0.00 -0.04 19 6 0.06 -0.00 0.06 -0.10 0.00 -0.11 0.00 -0.00 0.00 20 6 0.12 0.01 0.07 0.16 0.05 -0.07 -0.00 -0.00 0.00 21 6 -0.00 0.01 -0.00 0.02 -0.01 -0.01 -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 -0.09 0.04 -0.03 0.15 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.00 -0.01 0.01 0.01 0.03 -0.05 -0.00 -0.02 0.02 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.01 -0.02 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.04 -0.09 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.02 30 6 0.00 -0.00 0.00 0.01 -0.00 0.01 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 -0.01 -0.00 -0.04 -0.21 0.65 0.22 0.03 -0.01 0.02 33 1 0.02 -0.04 -0.07 -0.01 0.02 0.04 -0.01 0.03 0.01 34 1 -0.01 -0.12 -0.07 -0.07 0.08 -0.03 0.02 -0.04 0.00 35 1 -0.02 0.04 0.02 0.05 -0.09 -0.07 -0.01 -0.00 -0.01 36 1 0.00 0.03 -0.01 -0.03 -0.06 0.13 0.00 0.01 0.00 37 1 0.00 -0.02 -0.02 -0.08 0.06 0.12 -0.01 -0.00 -0.00 38 1 -0.05 0.00 0.08 0.12 0.02 -0.16 -0.00 -0.00 0.00 39 1 -0.37 -0.09 -0.01 -0.13 -0.01 -0.09 0.00 -0.00 0.00 40 1 0.11 0.00 0.08 0.10 0.00 0.06 -0.00 -0.00 -0.00 41 1 -0.49 -0.17 0.30 -0.29 -0.08 0.08 0.01 0.00 -0.00 42 1 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 43 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.08 -0.03 0.09 44 1 -0.00 -0.00 0.01 -0.09 0.10 0.02 0.05 -0.05 -0.01 45 1 -0.01 -0.00 -0.00 0.04 0.01 0.00 0.52 0.07 0.03 46 1 0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.25 -0.16 0.36 47 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.19 0.15 -0.33 48 1 0.01 0.00 -0.00 -0.04 -0.01 -0.00 -0.48 -0.07 -0.06 97 98 99 A A A Frequencies -- 1346.8381 1364.0818 1377.4880 Red. masses -- 3.4988 2.1575 2.3838 Frc consts -- 3.7393 2.3653 2.6649 IR Inten -- 42.7544 30.8268 10.6544 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 -0.01 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 0.17 -0.11 -0.03 -0.03 0.08 0.03 0.08 -0.08 6 7 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.06 0.01 0.04 7 7 -0.08 0.11 -0.01 -0.02 0.07 -0.05 0.01 -0.07 0.05 8 7 0.12 -0.03 -0.13 0.02 0.03 -0.07 -0.02 -0.06 0.08 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 -0.03 -0.07 -0.03 0.09 -0.05 0.00 0.02 11 6 -0.00 0.02 0.01 0.00 -0.11 -0.06 -0.04 -0.02 -0.03 12 6 0.03 -0.08 0.06 0.01 0.03 -0.04 0.01 -0.10 -0.01 13 6 -0.00 -0.02 0.08 0.04 0.02 -0.07 0.02 -0.00 -0.01 14 6 -0.00 -0.00 0.00 0.03 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 -0.05 -0.05 -0.02 0.04 -0.00 0.00 -0.01 17 6 -0.04 -0.00 -0.03 0.06 0.01 0.03 0.01 0.00 0.02 18 6 0.01 -0.00 0.01 -0.02 -0.00 -0.01 -0.15 -0.01 -0.10 19 6 -0.04 -0.00 -0.04 0.06 -0.00 0.06 0.00 -0.00 0.01 20 6 0.06 0.02 -0.03 -0.09 -0.02 0.02 -0.01 -0.00 -0.00 21 6 -0.03 0.01 0.03 0.02 -0.03 -0.00 -0.02 0.04 -0.02 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 0.04 23 6 0.01 -0.01 0.05 -0.01 0.01 -0.06 0.00 0.00 -0.01 24 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.08 0.00 0.03 25 6 -0.04 -0.16 0.22 -0.01 -0.04 0.06 0.02 0.03 -0.06 26 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 27 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.03 0.02 -0.03 28 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.07 -0.02 0.02 30 6 -0.01 0.01 -0.03 -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 0.05 -0.07 0.01 -0.14 0.76 0.32 0.16 0.11 0.22 33 1 -0.03 0.23 -0.00 -0.00 -0.00 0.10 -0.18 0.63 0.21 34 1 0.12 -0.40 -0.03 -0.03 -0.02 -0.07 0.13 -0.07 0.06 35 1 -0.00 -0.01 -0.01 0.03 -0.04 -0.07 -0.03 -0.01 -0.06 36 1 0.01 -0.01 -0.02 -0.05 -0.01 0.18 0.00 0.01 0.04 37 1 -0.00 -0.01 -0.02 -0.10 0.05 0.16 -0.06 -0.01 0.02 38 1 0.03 0.00 -0.03 0.07 0.01 -0.08 0.04 0.00 -0.09 39 1 -0.05 -0.00 -0.04 -0.01 -0.00 -0.03 -0.02 -0.01 -0.02 40 1 0.03 -0.00 0.03 -0.09 -0.00 -0.07 -0.03 -0.00 -0.01 41 1 -0.12 -0.03 0.03 0.12 0.04 -0.05 -0.02 -0.00 -0.00 42 1 0.05 -0.08 0.02 0.10 -0.13 -0.00 -0.11 0.16 -0.02 43 1 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.06 -0.04 0.12 44 1 0.47 -0.51 -0.09 0.11 -0.13 -0.01 -0.09 0.11 0.01 45 1 -0.11 -0.01 -0.01 -0.05 -0.01 -0.00 -0.19 -0.03 -0.01 46 1 0.05 0.03 -0.07 0.01 0.01 -0.02 0.04 0.02 -0.04 47 1 -0.04 -0.03 0.07 -0.03 -0.02 0.05 -0.19 -0.12 0.25 48 1 0.10 0.01 0.01 0.04 0.00 0.01 0.20 0.02 0.05 100 101 102 A A A Frequencies -- 1383.1820 1391.3849 1422.6605 Red. masses -- 2.6153 1.6718 1.2442 Frc consts -- 2.9480 1.9069 1.4837 IR Inten -- 12.9421 15.3983 3.1076 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.01 0.00 0.01 5 7 0.02 0.07 -0.06 0.03 -0.06 0.06 0.00 -0.00 -0.00 6 7 -0.09 -0.01 -0.05 -0.00 -0.00 0.00 0.01 0.00 -0.00 7 7 0.01 -0.05 0.04 0.01 0.02 -0.04 0.00 -0.01 0.00 8 7 -0.01 -0.05 0.06 -0.00 0.08 -0.08 -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 -0.09 -0.02 0.03 -0.00 0.00 -0.01 0.01 -0.01 -0.01 11 6 0.02 -0.02 -0.01 -0.00 0.04 0.02 -0.01 0.02 0.01 12 6 0.02 -0.09 -0.02 0.00 -0.08 -0.08 -0.00 0.00 0.01 13 6 0.03 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.09 -0.11 15 6 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.01 16 6 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 17 6 0.02 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 18 6 0.18 0.01 0.13 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 -0.01 0.03 -0.02 0.00 -0.08 0.08 0.00 -0.01 0.01 22 6 -0.04 0.00 -0.05 0.00 0.00 -0.00 -0.00 -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 -0.09 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.02 0.02 -0.04 -0.03 0.01 0.04 -0.00 0.01 0.00 26 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 -0.03 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.09 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.05 0.22 0.07 0.05 -0.23 -0.09 0.08 -0.08 0.03 33 1 -0.16 0.61 0.22 -0.16 0.43 0.35 0.00 0.00 -0.01 34 1 0.10 -0.09 0.02 0.01 0.62 0.22 -0.00 -0.00 0.00 35 1 0.03 -0.01 0.00 -0.02 0.00 0.01 0.10 0.50 0.29 36 1 -0.02 -0.02 0.04 0.02 -0.00 -0.06 -0.25 0.31 0.37 37 1 -0.02 0.02 0.04 0.02 -0.02 -0.05 -0.00 0.14 0.55 38 1 0.08 0.01 -0.13 0.15 0.02 -0.24 0.03 0.00 -0.06 39 1 -0.03 -0.01 -0.03 -0.00 -0.01 0.02 0.01 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.01 -0.00 0.02 0.01 -0.00 0.01 41 1 -0.01 0.00 -0.01 -0.04 -0.01 0.02 -0.01 -0.00 0.01 42 1 -0.07 0.12 -0.02 -0.01 -0.07 0.09 -0.01 0.01 0.01 43 1 0.08 0.05 -0.16 -0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.06 0.07 0.01 0.06 -0.05 -0.03 0.00 -0.00 -0.01 45 1 0.19 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 0.21 0.14 -0.29 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.22 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 1424.3718 1431.8519 1456.6541 Red. masses -- 1.8152 2.4556 1.4362 Frc consts -- 2.1698 2.9662 1.7955 IR Inten -- 41.1029 47.8960 159.1602 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.01 -0.02 -0.01 -0.02 0.01 0.02 0.03 -0.05 -0.03 5 7 0.03 -0.00 -0.03 -0.05 -0.02 0.08 -0.03 0.01 0.02 6 7 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.04 -0.05 -0.00 -0.08 0.11 -0.01 -0.01 0.02 -0.01 8 7 -0.01 0.05 -0.04 0.02 -0.09 0.06 0.00 -0.03 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.04 0.06 -0.01 0.06 -0.01 -0.02 -0.03 0.12 -0.00 11 6 -0.11 -0.02 -0.10 -0.10 0.02 -0.06 0.04 -0.03 0.00 12 6 -0.02 0.00 0.01 0.00 -0.02 -0.04 0.01 -0.06 -0.04 13 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 14 6 0.04 0.02 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 15 6 0.04 -0.01 0.08 0.03 -0.01 0.05 -0.01 0.00 -0.01 16 6 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.02 17 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 18 6 0.03 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 20 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.01 0.00 21 6 0.01 -0.07 0.06 -0.02 0.13 -0.11 0.00 0.03 -0.03 22 6 -0.02 -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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.06 0.06 0.02 0.11 -0.12 -0.03 0.02 -0.02 0.01 26 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 29 6 0.02 0.01 -0.01 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 0.61 0.00 0.53 0.51 -0.17 0.35 -0.14 0.10 -0.08 33 1 0.01 -0.03 -0.14 0.00 -0.13 0.17 -0.04 0.00 0.20 34 1 -0.05 -0.01 -0.01 0.08 0.28 0.12 0.11 0.29 0.16 35 1 -0.11 -0.01 -0.12 -0.11 0.03 -0.09 0.10 -0.01 0.09 36 1 0.03 0.01 0.02 0.03 0.02 -0.02 -0.06 0.04 0.09 37 1 -0.13 -0.06 -0.01 -0.10 -0.05 0.01 0.09 0.04 0.01 38 1 -0.20 -0.02 0.32 0.13 0.01 -0.22 -0.45 -0.05 0.71 39 1 0.02 -0.01 0.02 0.02 -0.00 0.04 0.01 -0.01 0.03 40 1 0.03 -0.00 0.03 0.03 -0.00 0.04 0.02 -0.00 0.04 41 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.05 -0.02 0.03 42 1 -0.14 0.11 0.08 0.29 -0.24 -0.14 0.05 -0.03 -0.04 43 1 0.03 0.01 -0.04 0.02 0.01 -0.02 0.00 -0.00 0.00 44 1 0.08 -0.03 -0.08 -0.14 0.04 0.15 0.02 -0.03 0.01 45 1 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 46 1 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 47 1 0.03 0.02 -0.05 0.02 0.01 -0.03 -0.00 -0.00 0.00 48 1 -0.04 -0.00 -0.01 -0.03 -0.00 -0.01 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1471.9253 1488.6871 1503.0220 Red. masses -- 3.1909 3.5757 1.2346 Frc consts -- 4.0732 4.6690 1.6433 IR Inten -- 18.8889 41.6287 9.9424 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 0.02 0.00 0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.02 -0.00 -0.03 0.01 -0.00 -0.03 6 7 -0.04 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 8 7 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.05 0.06 -0.00 -0.01 -0.02 11 6 -0.01 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 -0.04 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 0.00 0.01 0.00 -0.00 15 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.20 -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 -0.03 -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 -0.10 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 -0.06 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 0.06 -0.00 0.04 -0.10 0.10 -0.03 0.02 -0.02 -0.00 33 1 0.00 0.01 -0.01 -0.01 -0.20 0.29 -0.04 -0.35 0.55 34 1 -0.01 0.00 -0.00 0.38 -0.27 0.03 0.66 -0.14 0.20 35 1 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.08 0.01 36 1 0.00 -0.01 -0.00 0.02 -0.05 -0.02 0.02 -0.10 0.00 37 1 -0.02 -0.01 -0.00 -0.03 -0.02 -0.03 -0.13 -0.05 0.02 38 1 0.00 0.00 -0.00 0.11 0.01 -0.19 -0.00 -0.00 -0.01 39 1 0.00 -0.00 0.00 0.08 -0.03 0.22 -0.02 0.01 -0.05 40 1 0.00 -0.00 0.00 0.09 -0.05 0.29 -0.01 0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.35 -0.13 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 0.01 43 1 0.10 0.04 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.01 0.01 -0.02 0.02 -0.00 -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 0.34 0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.04 -0.13 0.35 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 0.45 0.02 0.16 -0.00 0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1505.4678 1512.9448 1531.7244 Red. masses -- 1.0476 1.0764 4.3426 Frc consts -- 1.3989 1.4516 6.0030 IR Inten -- 8.0928 8.0332 34.5762 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 -0.01 0.02 -0.01 -0.01 0.27 -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 0.00 0.00 -0.13 0.12 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.07 -0.06 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 0.03 -0.02 11 6 -0.02 -0.02 -0.00 -0.03 0.02 -0.02 0.02 -0.02 0.00 12 6 -0.01 0.01 -0.01 -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 -0.04 0.03 -0.02 0.01 -0.00 0.00 15 6 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 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 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.16 0.07 0.14 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 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.12 -0.12 -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 0.04 0.04 0.09 0.10 -0.04 0.06 -0.05 0.05 -0.01 33 1 -0.01 -0.05 0.08 -0.01 0.00 0.01 -0.12 0.40 -0.13 34 1 0.10 -0.04 0.02 0.04 -0.04 -0.00 0.10 -0.36 -0.05 35 1 -0.03 -0.34 -0.16 0.55 -0.28 0.32 -0.10 0.06 -0.05 36 1 -0.04 0.60 -0.18 -0.21 -0.12 0.46 0.03 0.02 -0.08 37 1 0.60 0.26 0.07 0.22 -0.01 -0.40 -0.04 0.01 0.10 38 1 0.02 0.00 -0.04 0.03 0.00 -0.05 -0.16 -0.02 0.28 39 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.00 0.00 0.00 0.00 -0.01 0.01 0.06 -0.24 0.17 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 0.01 -0.29 0.14 0.25 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 -0.00 -0.00 -0.00 0.01 47 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -- 1545.9489 1562.9728 1596.3228 Red. masses -- 3.4037 3.6464 4.4524 Frc consts -- 4.7929 5.2482 6.6848 IR Inten -- 3.6634 155.9219 120.0123 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 -0.05 -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 0.09 -0.14 0.03 6 7 -0.06 -0.02 0.01 0.00 0.00 -0.00 0.04 0.01 -0.02 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 -0.09 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.11 -0.15 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 13 6 -0.00 -0.00 -0.00 0.21 0.04 0.02 -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 0.13 0.03 -0.01 -0.00 -0.00 0.00 -0.07 -0.02 0.02 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.14 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.16 0.00 0.00 -0.00 18 6 -0.09 -0.07 0.22 -0.00 -0.00 0.00 0.03 0.01 -0.03 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.11 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.18 0.27 -0.03 22 6 0.07 0.06 -0.18 0.00 0.00 -0.00 -0.01 -0.01 0.02 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 -0.03 -0.01 0.02 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.21 0.18 0.10 26 6 0.10 0.00 0.04 0.00 -0.00 0.00 0.02 0.00 0.01 27 6 0.07 0.06 -0.14 0.00 0.00 -0.00 -0.00 0.01 -0.02 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 0.01 0.01 -0.02 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 0.03 0.00 0.01 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.06 -0.00 -0.03 -0.02 0.03 -0.00 0.04 0.00 0.02 33 1 0.00 -0.01 0.00 -0.01 0.05 0.01 -0.03 0.15 -0.07 34 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.10 0.06 -0.04 35 1 0.04 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 36 1 -0.03 0.05 0.04 0.01 -0.00 -0.01 0.01 -0.01 -0.02 37 1 0.06 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 38 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.01 -0.00 -0.01 0.45 0.02 0.36 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.25 -0.00 -0.00 0.00 41 1 -0.01 -0.00 0.00 0.45 0.11 -0.04 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.37 -0.42 -0.06 43 1 -0.26 -0.07 0.04 -0.00 -0.00 -0.00 0.04 0.01 -0.02 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.40 -0.21 -0.33 45 1 -0.34 -0.07 0.02 -0.01 -0.00 0.00 -0.07 -0.01 0.00 46 1 -0.27 -0.17 0.36 -0.00 -0.00 0.01 -0.05 -0.02 0.04 47 1 -0.25 -0.15 0.31 -0.00 -0.00 0.01 -0.04 -0.03 0.05 48 1 -0.39 -0.09 0.06 -0.01 -0.00 0.00 -0.08 -0.01 0.00 115 116 117 A A A Frequencies -- 1597.1024 1609.6514 1652.8735 Red. masses -- 5.0020 6.9587 7.4832 Frc consts -- 7.5172 10.6229 12.0452 IR Inten -- 67.8408 11.6956 0.4722 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 0.02 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.18 -0.06 0.09 -0.24 -0.08 0.13 -0.09 -0.03 0.07 7 7 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.02 -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 -0.06 -0.01 -0.01 -0.05 -0.01 -0.00 -0.02 -0.00 0.00 12 6 -0.00 0.01 -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 -0.00 0.00 -0.00 -0.00 15 6 0.32 0.09 -0.08 0.33 0.10 -0.11 0.12 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 -0.15 -0.06 0.13 0.17 0.11 -0.29 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 -0.05 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.03 0.03 -0.09 -0.09 -0.07 0.23 -0.02 -0.03 0.09 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.16 0.06 -0.10 -0.18 -0.03 0.01 0.16 -0.09 0.35 25 6 -0.05 0.05 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.07 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 -0.01 0.03 -0.02 0.08 -0.24 28 6 -0.05 -0.04 0.10 0.02 0.06 -0.16 -0.00 -0.08 0.23 29 6 -0.15 -0.01 -0.04 0.03 0.02 -0.05 0.20 -0.02 0.14 30 6 0.14 0.04 -0.04 -0.02 -0.06 0.16 -0.16 0.07 -0.29 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.19 -0.00 -0.11 -0.22 -0.00 -0.14 -0.09 -0.00 -0.06 33 1 -0.00 0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.04 -0.02 0.02 0.04 -0.01 0.02 0.01 -0.00 0.01 36 1 -0.04 0.06 0.06 -0.04 0.05 0.06 -0.01 0.01 0.02 37 1 0.05 0.01 -0.00 0.04 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 0.09 -0.11 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.21 -0.06 0.08 0.28 0.06 -0.02 0.07 0.01 0.06 44 1 0.10 -0.05 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.34 0.06 -0.02 -0.42 -0.07 0.04 0.25 0.09 -0.15 46 1 0.22 0.11 -0.20 -0.04 -0.03 0.06 -0.27 -0.08 0.10 47 1 0.19 0.12 -0.25 -0.23 -0.11 0.19 0.28 0.10 -0.15 48 1 0.38 0.07 0.00 -0.14 -0.00 -0.06 -0.28 -0.09 0.12 118 119 120 A A A Frequencies -- 1683.1308 1701.9664 1710.9577 Red. masses -- 8.6790 6.0858 7.7526 Frc consts -- 14.4863 10.3864 13.3714 IR Inten -- 81.1117 125.2422 161.0203 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 0.01 -0.02 0.00 0.00 -0.00 -0.02 -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 0.01 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 -0.00 -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 0.01 -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 0.14 0.08 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.03 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 0.23 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 0.31 0.07 -0.05 0.00 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 -0.01 -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 -0.03 -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 -0.31 -0.05 -0.09 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.30 0.07 -0.01 -0.00 0.00 -0.00 0.19 -0.03 0.32 41 1 -0.26 -0.02 -0.15 -0.00 -0.00 0.00 0.29 0.10 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.02 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 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.12 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.13 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.35 0.02 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2400.5654 3091.5824 3124.1131 Red. masses -- 12.6869 1.0363 1.0849 Frc consts -- 43.0759 5.8359 6.2385 IR Inten -- 183.9812 24.5261 4.2493 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 -0.01 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.59 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 35 1 -0.00 0.00 -0.00 -0.28 -0.18 0.32 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.54 0.08 0.23 0.01 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.24 0.57 -0.20 -0.01 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.01 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 -- 3130.6979 3166.5028 3192.4365 Red. masses -- 1.0630 1.1037 1.1032 Frc consts -- 6.1385 6.5201 6.6243 IR Inten -- 21.3461 30.7687 12.6269 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 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.05 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.05 -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 -0.05 -0.04 0.06 -0.02 -0.01 0.02 -0.06 -0.04 0.07 33 1 0.84 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.18 0.41 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.00 -0.01 -0.07 -0.03 0.06 -0.53 -0.33 0.62 36 1 -0.00 -0.00 -0.00 0.63 0.11 0.27 -0.35 -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 -- 3204.9086 3232.2591 3237.8453 Red. masses -- 1.1052 1.0892 1.0914 Frc consts -- 6.6887 6.7043 6.7410 IR Inten -- 0.6240 6.7768 3.0100 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 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.06 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 -0.01 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 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 -0.46 -0.10 -0.07 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 -0.01 -0.01 0.01 -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 -0.00 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 0.00 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 -0.27 0.75 0.00 0.02 -0.05 46 1 -0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.27 0.01 -0.18 47 1 0.00 -0.00 0.00 -0.50 0.03 -0.32 0.07 -0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.08 -0.03 -0.31 0.88 130 131 132 A A A Frequencies -- 3246.6995 3248.0463 3257.6451 Red. masses -- 1.0966 1.0903 1.0947 Frc consts -- 6.8103 6.7771 6.8448 IR Inten -- 5.5526 0.6499 0.6481 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 -0.01 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 0.32 0.15 -0.36 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 -0.12 0.80 -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 -0.03 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 -0.20 0.56 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.79 -0.04 0.51 47 1 0.67 -0.04 0.43 -0.00 0.00 -0.00 -0.05 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.11 0.31 133 134 135 A A A Frequencies -- 3260.5693 3264.2147 3293.0935 Red. masses -- 1.0947 1.0947 1.0974 Frc consts -- 6.8570 6.8724 7.0116 IR Inten -- 2.9517 1.7260 2.0451 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 0.01 0.01 -0.03 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 39 1 -0.55 -0.25 0.60 0.07 0.03 -0.08 0.00 0.00 -0.00 40 1 -0.07 -0.03 0.08 -0.62 -0.30 0.71 0.00 0.00 -0.00 41 1 0.17 -0.07 0.47 -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 -0.14 -0.13 0.33 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 -0.65 0.66 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 -- 3298.3844 3302.8270 3628.1329 Red. masses -- 1.1024 1.0957 1.0673 Frc consts -- 7.0664 7.0425 8.2774 IR Inten -- 2.8470 7.1719 501.9261 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 0.03 -0.07 -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 -0.02 0.03 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 -0.18 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 -0.35 -0.31 0.80 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.04 0.76 0.00 -0.00 0.00 44 1 -0.01 0.26 -0.27 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 -- 6570.27867******************** X 0.99969 0.02073 -0.01353 Y -0.01421 0.92802 0.37226 Z 0.02027 -0.37196 0.92803 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01318 0.00301 0.00286 Rotational constants (GHZ): 0.27468 0.06272 0.05960 Zero-point vibrational energy 954231.9 (Joules/Mol) 228.06690 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.26 28.63 32.85 48.43 56.38 (Kelvin) 71.92 81.39 91.81 104.91 139.41 180.43 199.86 211.48 236.72 272.41 293.88 310.34 328.53 348.47 350.56 403.91 414.72 419.08 438.34 466.28 494.73 521.13 563.06 584.49 599.20 601.01 645.01 686.82 703.09 752.92 768.35 782.94 829.49 835.35 852.53 863.04 897.76 904.05 918.28 935.62 959.41 971.41 1005.18 1013.78 1042.63 1060.34 1085.60 1097.36 1125.06 1135.87 1140.59 1156.72 1228.48 1238.51 1250.44 1269.13 1285.01 1290.95 1335.69 1342.21 1348.03 1422.85 1428.98 1436.40 1440.49 1446.45 1472.52 1486.03 1506.43 1512.73 1526.73 1560.68 1580.00 1623.89 1646.99 1655.78 1661.57 1693.15 1712.99 1718.07 1749.18 1759.99 1791.17 1804.27 1809.90 1837.30 1850.81 1909.92 1918.72 1933.52 1936.12 1937.80 1962.61 1981.90 1990.09 2001.89 2046.89 2049.35 2060.12 2095.80 2117.77 2141.89 2162.51 2166.03 2176.79 2203.81 2224.28 2248.77 2296.75 2297.87 2315.93 2378.12 2421.65 2448.75 2461.69 3453.88 4448.10 4494.90 4504.38 4555.89 4593.20 4611.15 4650.50 4658.54 4671.28 4673.21 4687.02 4691.23 4696.48 4738.03 4745.64 4752.03 5220.07 Zero-point correction= 0.363448 (Hartree/Particle) Thermal correction to Energy= 0.389590 Thermal correction to Enthalpy= 0.390534 Thermal correction to Gibbs Free Energy= 0.303065 Sum of electronic and zero-point Energies= -1794.412315 Sum of electronic and thermal Energies= -1794.386173 Sum of electronic and thermal Enthalpies= -1794.385229 Sum of electronic and thermal Free Energies= -1794.472697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.471 100.062 184.093 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.991 Vibrational 242.694 94.100 102.987 Vibration 1 0.593 1.987 7.894 Vibration 2 0.593 1.986 6.644 Vibration 3 0.593 1.985 6.372 Vibration 4 0.594 1.983 5.601 Vibration 5 0.594 1.981 5.300 Vibration 6 0.595 1.978 4.818 Vibration 7 0.596 1.975 4.573 Vibration 8 0.597 1.972 4.336 Vibration 9 0.599 1.967 4.073 Vibration 10 0.603 1.951 3.516 Vibration 11 0.610 1.928 3.015 Vibration 12 0.615 1.914 2.819 Vibration 13 0.617 1.906 2.711 Vibration 14 0.623 1.886 2.497 Vibration 15 0.633 1.855 2.234 Vibration 16 0.640 1.834 2.094 Vibration 17 0.645 1.817 1.995 Vibration 18 0.651 1.798 1.892 Vibration 19 0.658 1.776 1.787 Vibration 20 0.659 1.773 1.776 Vibration 21 0.680 1.709 1.529 Vibration 22 0.685 1.696 1.484 Vibration 23 0.687 1.690 1.467 Vibration 24 0.696 1.665 1.391 Vibration 25 0.709 1.627 1.289 Vibration 26 0.723 1.588 1.194 Vibration 27 0.736 1.550 1.113 Vibration 28 0.759 1.489 0.995 Vibration 29 0.771 1.457 0.940 Vibration 30 0.780 1.434 0.904 Vibration 31 0.781 1.432 0.900 Vibration 32 0.807 1.365 0.801 Vibration 33 0.834 1.300 0.717 Vibration 34 0.845 1.275 0.687 Vibration 35 0.878 1.198 0.602 Vibration 36 0.889 1.175 0.578 Vibration 37 0.899 1.152 0.556 Vibration 38 0.933 1.082 0.492 Vibration 39 0.937 1.073 0.484 Vibration 40 0.950 1.048 0.463 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.397839-139 -139.400292 -320.981035 Total V=0 0.594180D+28 27.773918 63.951809 Vib (Bot) 0.408914-155 -155.388368 -357.794939 Vib (Bot) 1 0.195349D+02 1.290812 2.972205 Vib (Bot) 2 0.104099D+02 1.017446 2.342756 Vib (Bot) 3 0.907262D+01 0.957733 2.205261 Vib (Bot) 4 0.614982D+01 0.788862 1.816422 Vib (Bot) 5 0.528067D+01 0.722689 1.664053 Vib (Bot) 6 0.413548D+01 0.616526 1.419603 Vib (Bot) 7 0.365175D+01 0.562501 1.295206 Vib (Bot) 8 0.323474D+01 0.509839 1.173948 Vib (Bot) 9 0.282722D+01 0.451359 1.039292 Vib (Bot) 10 0.211928D+01 0.326188 0.751074 Vib (Bot) 11 0.162748D+01 0.211517 0.487035 Vib (Bot) 12 0.146421D+01 0.165602 0.381313 Vib (Bot) 13 0.138068D+01 0.140094 0.322578 Vib (Bot) 14 0.122703D+01 0.088856 0.204599 Vib (Bot) 15 0.105731D+01 0.024204 0.055732 Vib (Bot) 16 0.974578D+00 -0.011183 -0.025751 Vib (Bot) 17 0.918686D+00 -0.036833 -0.084810 Vib (Bot) 18 0.863205D+00 -0.063886 -0.147103 Vib (Bot) 19 0.808763D+00 -0.092179 -0.212249 Vib (Bot) 20 0.803404D+00 -0.095066 -0.218898 Vib (Bot) 21 0.684603D+00 -0.164561 -0.378916 Vib (Bot) 22 0.664066D+00 -0.177789 -0.409374 Vib (Bot) 23 0.656087D+00 -0.183038 -0.421461 Vib (Bot) 24 0.622570D+00 -0.205812 -0.473899 Vib (Bot) 25 0.578628D+00 -0.237600 -0.547095 Vib (Bot) 26 0.538692D+00 -0.268659 -0.618610 Vib (Bot) 27 0.505299D+00 -0.296451 -0.682605 Vib (Bot) 28 0.458306D+00 -0.338844 -0.780218 Vib (Bot) 29 0.436728D+00 -0.359789 -0.828445 Vib (Bot) 30 0.422759D+00 -0.373907 -0.860953 Vib (Bot) 31 0.421083D+00 -0.375632 -0.864925 Vib (Bot) 32 0.383048D+00 -0.416747 -0.959595 Vib (Bot) 33 0.351142D+00 -0.454517 -1.046563 Vib (Bot) 34 0.339694D+00 -0.468912 -1.079711 Vib (Bot) 35 0.307512D+00 -0.512138 -1.179242 Vib (Bot) 36 0.298348D+00 -0.525277 -1.209495 Vib (Bot) 37 0.290001D+00 -0.537601 -1.237872 Vib (Bot) 38 0.265231D+00 -0.576375 -1.327153 Vib (Bot) 39 0.262301D+00 -0.581200 -1.338263 Vib (Bot) 40 0.253932D+00 -0.595282 -1.370687 Vib (Bot) 41 0.248973D+00 -0.603847 -1.390409 Vib (V=0) 0.610720D+12 11.785842 27.137905 Vib (V=0) 1 0.200413D+02 1.301927 2.997797 Vib (V=0) 2 0.109219D+02 1.038298 2.390769 Vib (V=0) 3 0.958639D+01 0.981655 2.260344 Vib (V=0) 4 0.667011D+01 0.824133 1.897636 Vib (V=0) 5 0.580429D+01 0.763749 1.758597 Vib (V=0) 6 0.466559D+01 0.668907 1.540215 Vib (V=0) 7 0.418582D+01 0.621781 1.431703 Vib (V=0) 8 0.377315D+01 0.576704 1.327911 Vib (V=0) 9 0.337109D+01 0.527770 1.215236 Vib (V=0) 10 0.267746D+01 0.427723 0.984868 Vib (V=0) 11 0.220256D+01 0.342927 0.789619 Vib (V=0) 12 0.204722D+01 0.311165 0.716484 Vib (V=0) 13 0.196843D+01 0.294120 0.677236 Vib (V=0) 14 0.182499D+01 0.261261 0.601577 Vib (V=0) 15 0.166958D+01 0.222607 0.512571 Vib (V=0) 16 0.159535D+01 0.202857 0.467096 Vib (V=0) 17 0.154594D+01 0.189192 0.435630 Vib (V=0) 18 0.149756D+01 0.175384 0.403836 Vib (V=0) 19 0.145084D+01 0.161620 0.372143 Vib (V=0) 20 0.144629D+01 0.160254 0.368999 Vib (V=0) 21 0.134775D+01 0.129610 0.298437 Vib (V=0) 22 0.133125D+01 0.124261 0.286122 Vib (V=0) 23 0.132489D+01 0.122181 0.281333 Vib (V=0) 24 0.129849D+01 0.113440 0.261205 Vib (V=0) 25 0.126473D+01 0.101998 0.234858 Vib (V=0) 26 0.123498D+01 0.091658 0.211051 Vib (V=0) 27 0.121086D+01 0.083095 0.191334 Vib (V=0) 28 0.117827D+01 0.071243 0.164044 Vib (V=0) 29 0.116388D+01 0.065907 0.151756 Vib (V=0) 30 0.115477D+01 0.062496 0.143902 Vib (V=0) 31 0.115369D+01 0.062089 0.142966 Vib (V=0) 32 0.112986D+01 0.053025 0.122095 Vib (V=0) 33 0.111098D+01 0.045708 0.105246 Vib (V=0) 34 0.110448D+01 0.043156 0.099371 Vib (V=0) 35 0.108700D+01 0.036228 0.083417 Vib (V=0) 36 0.108225D+01 0.034326 0.079039 Vib (V=0) 37 0.107801D+01 0.032624 0.075121 Vib (V=0) 38 0.106599D+01 0.027754 0.063906 Vib (V=0) 39 0.106463D+01 0.027197 0.062623 Vib (V=0) 40 0.106079D+01 0.025628 0.059011 Vib (V=0) 41 0.105856D+01 0.024715 0.056908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270852D+08 7.432732 17.114498 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000002937 -0.000002183 2 9 0.000000406 -0.000002124 -0.000000455 3 9 -0.000000200 0.000001312 0.000000393 4 8 -0.000000288 0.000001399 0.000000524 5 7 0.000000041 -0.000001030 0.000002976 6 7 0.000000143 -0.000000262 -0.000001374 7 7 -0.000000050 0.000000357 0.000003546 8 7 0.000000088 -0.000000999 0.000005042 9 7 -0.000000324 0.000002210 -0.000000685 10 6 0.000000088 0.000000165 0.000000208 11 6 0.000000168 -0.000000395 -0.000001417 12 6 0.000000154 -0.000001110 0.000001301 13 6 -0.000000106 0.000000428 0.000000114 14 6 -0.000000077 0.000000947 -0.000002695 15 6 0.000000240 -0.000000994 -0.000001482 16 6 0.000000015 -0.000000796 0.000000188 17 6 -0.000000445 0.000001886 0.000000469 18 6 0.000000089 -0.000001167 -0.000001718 19 6 0.000000196 -0.000000439 0.000000055 20 6 -0.000000464 0.000002173 0.000000665 21 6 0.000000233 -0.000001687 0.000003797 22 6 0.000000632 -0.000002619 -0.000001835 23 6 -0.000000252 0.000001049 0.000000142 24 6 0.000000157 -0.000000423 -0.000001414 25 6 -0.000000425 0.000000399 0.000005131 26 6 0.000000436 -0.000001258 -0.000001693 27 6 -0.000000167 0.000001127 -0.000001018 28 6 0.000000147 -0.000000595 -0.000001524 29 6 -0.000000250 0.000001733 -0.000000585 30 6 -0.000000089 0.000000964 -0.000001125 31 6 -0.000000510 0.000001544 -0.000000646 32 1 0.000000307 -0.000001235 -0.000001877 33 1 0.000000191 -0.000001352 0.000001357 34 1 0.000000388 -0.000002326 0.000000955 35 1 -0.000000293 0.000001931 -0.000002284 36 1 -0.000000192 0.000001476 -0.000002596 37 1 -0.000000022 0.000000671 -0.000003798 38 1 -0.000000312 0.000001494 0.000001728 39 1 -0.000000513 0.000002761 0.000000808 40 1 0.000000249 -0.000001370 -0.000000251 41 1 -0.000000667 0.000003323 0.000000875 42 1 0.000000381 -0.000002772 0.000003515 43 1 0.000000779 -0.000003558 -0.000002140 44 1 -0.000000388 0.000001160 0.000005817 45 1 0.000000514 -0.000002431 -0.000002137 46 1 -0.000000286 0.000001682 -0.000000609 47 1 0.000000278 -0.000001224 -0.000001785 48 1 -0.000000555 0.000002910 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005817 RMS 0.000001591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000196 RMS 0.000000035 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 --- 0.00118 0.00222 0.00253 0.00282 0.00440 Eigenvalues --- 0.00568 0.00933 0.01108 0.01546 0.01562 Eigenvalues --- 0.01651 0.01711 0.01796 0.01817 0.01825 Eigenvalues --- 0.01938 0.02042 0.02287 0.02313 0.02378 Eigenvalues --- 0.02440 0.02486 0.02515 0.02556 0.02580 Eigenvalues --- 0.02750 0.02859 0.02957 0.02970 0.03474 Eigenvalues --- 0.03797 0.03850 0.03937 0.04302 0.04470 Eigenvalues --- 0.04607 0.04689 0.04927 0.04997 0.05288 Eigenvalues --- 0.05445 0.05967 0.06168 0.06689 0.07530 Eigenvalues --- 0.07901 0.08139 0.08379 0.08534 0.09846 Eigenvalues --- 0.10049 0.10794 0.11357 0.11407 0.11843 Eigenvalues --- 0.11948 0.12136 0.12172 0.12505 0.12643 Eigenvalues --- 0.12957 0.14016 0.14974 0.15340 0.15919 Eigenvalues --- 0.16718 0.17730 0.17834 0.18006 0.18571 Eigenvalues --- 0.18766 0.18938 0.19430 0.19437 0.19853 Eigenvalues --- 0.20148 0.20537 0.20845 0.21117 0.21616 Eigenvalues --- 0.22679 0.23638 0.23792 0.24167 0.25712 Eigenvalues --- 0.26517 0.27192 0.27551 0.27973 0.29834 Eigenvalues --- 0.30009 0.30654 0.31140 0.31352 0.32748 Eigenvalues --- 0.34229 0.34821 0.35119 0.35216 0.35360 Eigenvalues --- 0.35440 0.35846 0.36329 0.36807 0.36927 Eigenvalues --- 0.37205 0.37301 0.37404 0.37480 0.37723 Eigenvalues --- 0.37975 0.38125 0.38133 0.38365 0.38722 Eigenvalues --- 0.39889 0.40925 0.42086 0.43470 0.43915 Eigenvalues --- 0.44557 0.44714 0.45732 0.45997 0.48279 Eigenvalues --- 0.48295 0.48539 0.48837 0.49711 0.50441 Eigenvalues --- 0.51354 0.51650 0.53476 0.54855 0.55443 Eigenvalues --- 0.59571 0.63147 1.30358 Angle between quadratic step and forces= 80.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 -0.00000 0.00000 -0.00000 -0.00000 3.30112 R2 3.24336 0.00000 0.00000 0.00000 0.00000 3.24336 R3 2.55972 -0.00000 0.00000 -0.00000 -0.00000 2.55972 R4 2.53624 -0.00000 0.00000 -0.00000 -0.00000 2.53624 R5 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R6 1.84489 -0.00000 0.00000 -0.00000 -0.00000 1.84489 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.74479 -0.00000 0.00000 -0.00000 -0.00000 2.74479 R9 2.53241 -0.00000 0.00000 -0.00000 -0.00000 2.53241 R10 2.44627 -0.00000 0.00000 0.00000 0.00000 2.44627 R11 2.60862 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R12 2.49377 0.00000 0.00000 0.00000 0.00000 2.49377 R13 2.49716 -0.00000 0.00000 0.00000 0.00000 2.49716 R14 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.94716 0.00000 0.00000 0.00000 0.00000 2.94716 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R20 2.84995 -0.00000 0.00000 -0.00000 -0.00000 2.84995 R21 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R22 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R23 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R24 2.63015 0.00000 0.00000 0.00000 0.00000 2.63015 R25 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R26 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R27 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R30 2.62601 -0.00000 0.00000 0.00000 0.00000 2.62601 R31 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 R32 2.57978 0.00000 0.00000 0.00000 0.00000 2.57978 R33 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61529 R35 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R36 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R40 2.64446 0.00000 0.00000 0.00000 0.00000 2.64446 R41 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R42 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R43 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R44 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R47 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R48 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R49 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70945 -0.00000 0.00000 -0.00000 -0.00000 2.70945 A1 1.56110 0.00000 0.00000 0.00000 0.00000 1.56110 A2 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A3 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A4 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A5 2.27430 0.00000 0.00000 0.00000 0.00000 2.27430 A6 1.95744 0.00000 0.00000 -0.00000 -0.00000 1.95744 A7 1.79613 -0.00000 0.00000 -0.00000 -0.00000 1.79613 A8 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A9 1.87240 -0.00000 0.00000 0.00000 0.00000 1.87240 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92909 0.00000 0.00000 -0.00000 -0.00000 1.92909 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A14 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A15 1.94325 -0.00000 0.00000 -0.00000 -0.00000 1.94325 A16 1.97267 0.00000 0.00000 -0.00000 -0.00000 1.97267 A17 1.85475 -0.00000 0.00000 0.00000 0.00000 1.85475 A18 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 A19 1.90010 0.00000 0.00000 0.00000 0.00000 1.90010 A20 1.87160 0.00000 0.00000 0.00000 0.00000 1.87161 A21 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A22 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A23 1.87548 0.00000 0.00000 0.00000 0.00000 1.87549 A24 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A25 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A26 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A27 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A28 2.11202 0.00000 0.00000 -0.00000 -0.00000 2.11202 A29 2.03056 0.00000 0.00000 0.00000 0.00000 2.03056 A30 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A31 1.93323 -0.00000 0.00000 -0.00000 -0.00000 1.93323 A32 1.92013 -0.00000 0.00000 -0.00000 -0.00000 1.92013 A33 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A34 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A35 1.89008 0.00000 0.00000 0.00000 0.00000 1.89008 A36 1.98287 0.00000 0.00000 0.00000 0.00000 1.98287 A37 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A38 2.18982 -0.00000 0.00000 -0.00000 -0.00000 2.18982 A39 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A40 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A41 2.16122 -0.00000 0.00000 -0.00000 -0.00000 2.16121 A42 2.13090 -0.00000 0.00000 0.00000 0.00000 2.13090 A43 2.05899 -0.00000 0.00000 -0.00000 -0.00000 2.05899 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A46 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 A49 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A50 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A51 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A53 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A54 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A55 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A56 2.21133 -0.00000 0.00000 -0.00000 -0.00000 2.21133 A57 1.92334 -0.00000 0.00000 -0.00000 -0.00000 1.92334 A58 2.10990 0.00000 0.00000 0.00000 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0.00000 0.00000 -2.15643 D66 0.95496 -0.00000 0.00000 0.00000 0.00000 0.95496 D67 -0.09381 0.00000 0.00000 0.00000 0.00000 -0.09381 D68 3.01758 -0.00000 0.00000 0.00000 0.00000 3.01758 D69 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D74 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D75 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D76 -3.12986 0.00000 0.00000 -0.00000 -0.00000 -3.12986 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D81 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13261 -0.00000 0.00000 -0.00000 -0.00000 3.13261 D84 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D85 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D86 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13377 D87 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D88 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D89 -3.03208 0.00000 0.00000 0.00002 0.00002 -3.03206 D90 0.11020 0.00000 0.00000 0.00002 0.00002 0.11022 D91 0.11472 0.00000 0.00000 0.00002 0.00002 0.11474 D92 -3.02618 0.00000 0.00000 0.00002 0.00002 -3.02617 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D100 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D101 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13584 D102 0.01305 0.00000 0.00000 0.00000 0.00000 0.01305 D103 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D104 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12922 D105 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D106 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D107 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D108 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D109 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D110 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D111 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D112 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D118 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D120 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00286 D121 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.693902D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7469 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7163 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3545 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3421 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4087 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3535 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4525 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3401 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2945 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3804 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3196 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3214 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3537 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5596 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5349 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5317 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5081 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0926 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0909 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0885 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3918 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0916 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3817 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3896 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0825 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3652 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4745 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3839 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3829 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0806 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0793 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3994 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3986 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0807 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3833 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0838 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3985 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0837 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3975 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4338 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4443 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6335 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.4039 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2678 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3076 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.153 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9109 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7945 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2807 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0589 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5286 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1225 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4275 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3711 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3398 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0258 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2696 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8815 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8676 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2351 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6043 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.395 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4574 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.741 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2971 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.281 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6471 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.01 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3424 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2489 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7658 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0151 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8121 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6483 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2937 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6099 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.903 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4672 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.055 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1165 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8285 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0918 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9716 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.935 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5918 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8918 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5158 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1587 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0481 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7932 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4574 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6157 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9268 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4675 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8318 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6998 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1995 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8885 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9111 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.512 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3671 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1209 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5887 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5469 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8644 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5577 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7884 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6536 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8159 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3495 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8333 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8062 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8698 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.324 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7699 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2751 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9547 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7783 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3051 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9165 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9647 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9752 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0601 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9775 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9749 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3748 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8365 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2551 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4329 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.2205 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.9678 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.5408 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4986 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0086 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.1299 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.5974 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.4094 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.0221 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.2506 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.2574 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2478 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9344 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.5594 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.754 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3819 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7614 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1812 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.555 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2639 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9218 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3801 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9483 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4079 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.7817 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.2626 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.9843 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6667 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.8299 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.583 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.766 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.681 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0721 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.7231 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.9539 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.569 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.0004 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5756 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9015 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.5299 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.6503 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.1732 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.3954 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2877 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.987 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.7809 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9445 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5581 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7166 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4775 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0177 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7138 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.5262 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.9786 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.2826 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6907 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8141 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.882 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.4053 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.3254 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.5541 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.7153 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.3749 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.8944 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0208 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9697 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7166 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2323 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9408 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.414 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1988 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.328 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8572 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1519 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0926 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8983 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0326 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9622 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4852 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4445 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1039 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.552 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8166 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1607 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.7244 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.3149 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.5741 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.3867 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9931 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0915 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0023 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9177 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9652 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1201 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1039 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8108 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6707 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7477 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2903 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2914 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7334 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1648 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2284 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8734 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1589 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9536 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.429 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3657 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0362 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.895 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.933 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0017 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0382 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9595 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7572 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1642 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0991 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9796 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9694 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0481 -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 0.314361D+01 0.799026D+01 0.266526D+02 x -0.199738D+01 -0.507683D+01 -0.169345D+02 y -0.126112D+01 -0.320544D+01 -0.106922D+02 z 0.207421D+01 0.527211D+01 0.175859D+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 0.344790D+03 0.510926D+02 0.568481D+02 aniso 0.245256D+03 0.363431D+02 0.404372D+02 xx 0.458908D+03 0.680031D+02 0.756636D+02 yx 0.406082D+02 0.601751D+01 0.669538D+01 yy 0.225222D+03 0.333745D+02 0.371341D+02 zx -0.318405D+02 -0.471827D+01 -0.524979D+01 zy -0.609324D+02 -0.902924D+01 -0.100464D+02 zz 0.350239D+03 0.519001D+02 0.577466D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.65498854 -1.24543474 3.62072345 9 -2.65859099 0.47826923 7.25860851 9 -11.38660432 -0.89303718 7.50875421 8 -2.84674622 -0.27508277 -0.75082025 7 -2.78022294 4.62680708 1.86328624 7 2.79253890 -2.01786752 -0.77072132 7 -3.91789954 4.86860435 -0.41467982 7 -5.18995589 7.96582928 2.20333380 7 10.08016321 -2.06510673 -13.16625999 6 -2.33573806 -0.03946133 1.85107042 6 -0.50663561 -2.23037818 2.58594541 6 -1.06024145 2.54217096 2.34271853 6 -4.78205802 -0.26690264 3.39278097 6 -1.53776001 -4.79560580 1.72882227 6 2.13443492 -1.86232818 1.58022056 6 -4.84051798 -0.00046713 6.00874375 6 -7.08506772 -0.76893630 2.21735027 6 5.35203661 -1.63900395 -1.10284730 6 -7.01443281 -0.19711754 7.44170773 6 -9.32453870 -0.98576086 3.57148797 6 -3.56870726 6.48493384 3.39258612 6 6.66228010 -1.19061524 1.07372982 6 -9.24377281 -0.69191901 6.16698029 6 6.40402718 -1.73661564 -3.68120518 6 -5.34569395 6.89074322 -0.11258451 6 9.00883840 -1.61221120 -4.12013051 6 4.77102780 -1.95721920 -5.74769052 6 9.96236289 -1.69362732 -6.55279146 6 5.70464636 -2.04279245 -8.18980582 6 8.30941288 -1.90911127 -8.60356418 6 9.28878126 -1.99588644 -11.12832815 1 -0.38410095 -2.21488300 4.64690644 1 0.55925283 2.73171950 1.08131643 1 -0.42491786 2.70230386 4.29245897 1 -1.63647662 -4.87333227 -0.32642785 1 -3.42412487 -5.11965218 2.49811040 1 -0.30047491 -6.31015157 2.38779552 1 -3.49277932 1.34845198 -1.34274881 1 -7.09364749 -1.00632525 0.18554235 1 -6.96237274 0.02861934 9.47389825 1 -11.10610841 -1.37736671 2.64313617 1 -2.91670062 6.68648680 5.31718216 1 8.65448742 -0.82853559 1.31827217 1 -6.52773306 7.60740631 -1.61581743 1 10.31663622 -1.46270885 -2.55116369 1 2.75611754 -2.05741781 -5.40808593 1 11.98277827 -1.59747177 -6.87358757 1 4.42498719 -2.21072152 -9.78020992 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.314361D+01 0.799026D+01 0.266526D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.314361D+01 0.799026D+01 0.266526D+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 0.344790D+03 0.510926D+02 0.568481D+02 aniso 0.245256D+03 0.363431D+02 0.404372D+02 xx 0.381358D+03 0.565115D+02 0.628775D+02 yx -0.434997D+01 -0.644599D+00 -0.717213D+00 yy 0.199365D+03 0.295429D+02 0.328709D+02 zx -0.496598D+02 -0.735882D+01 -0.818779D+01 zy 0.199375D+02 0.295443D+01 0.328724D+01 zz 0.453645D+03 0.672233D+02 0.747960D+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,0.7480055459,- 1.7420779137,2.5649550449\F,-3.5440923931,-1.0963265208,1.7420610383\F ,-7.012064826,-1.0954585811,-1.3963064251\O,-0.8652350429,0.2592762378 ,-1.2777072792\N,-2.1158760563,2.0413805434,0.698021005\N,1.5414449306 ,-1.0275920985,0.2414503141\N,-1.8252164949,2.7329677396,-0.4285417677 \N,-3.4665771451,3.760629338,0.7153730284\N,8.6314728512,0.9890502522, -1.6463146772\C,-1.5545655956,-0.2220077864,-0.1473948799\C,-0.8911073 791,-1.5736236443,0.2590803555\C,-1.4188675201,0.8036482201,1.00117854 22\C,-3.0341246681,-0.4591850961,-0.4798927979\C,-0.8073922837,-2.5337 126721,-0.9314554462\C,0.4748040097,-1.3988641493,0.8740534914\C,-3.95 8745442,-0.882454054,0.4704038874\C,-3.5204011909,-0.2624075277,-1.771 2175696\C,2.6473279018,-0.984033981,1.0664862467\C,-5.2951531721,-1.10 39684317,0.1980625263\C,-4.8549192005,-0.4715011497,-2.0974064689\C,-3 .0968313751,2.6687417405,1.3613427177\C,2.4037784746,-1.3383030241,2.3 621887104\C,-5.7191286674,-0.888641912,-1.1016276856\C,3.9434644519,-0 .5688110572,0.4992111382\C,-2.6629049592,3.7511803969,-0.3738469304\C, 5.1240813614,-0.6278608554,1.2481736485\C,4.0022333161,-0.1028335596,- 0.8182145739\C,6.3304818481,-0.2278267058,0.7021013403\C,5.2041787165, 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 4 hours 33 minutes 2.4 seconds. Elapsed time: 0 days 1 hours 8 minutes 19.2 seconds. File lengths (MBytes): RWF= 1796 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 12 18:23:59 2023.